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标题: 给老爷机离线安装CP2K-2022.2的笔记 [打印本页]
作者
Author: 冰释之川    时间: 2022-11-11 09:35
标题: 给老爷机离线安装CP2K-2022.2的笔记
本帖最后由 冰释之川 于 2023-3-5 18:16 编辑

由于北京科音的CP2K培训班马上就要开办了，这两天本人抽空把集群里的CP2K-9.1升级到最新版的CP2K-2022.2。

本次部署CP2K采用全离线方式安装(集群上安装居然没法自动下载工具链，太坑爹了。。我暂时没工夫调查原因，先pass了)
注意，安装CP2K-2022.2需要GCC 8以上的支持，老系统的小伙伴，需要额外安装新版gcc。

本笔记涉及到的软件包(cp2k-2022.2)下载地址：
链接：https://pan.baidu.com/s/1fj9i-Wu1PVHAy8dCmQvJqA?pwd=1rjy
提取码：1rjy

cp2k-2023.1安装包与依赖库(安装流程与cp2k-2022.2的安装流程一模一样)下载地址：
链接：https://pan.baidu.com/s/1OAF3XtCFtFNhpMe3EOpgZQ?pwd=b5c7
提取码：b5c7

夸克网盘下载地址：链接：https://pan.quark.cn/s/890fe6775a11
提取码：K76R


参考博文：
1. GCC一键安装/升级脚本参考(白嫖)学术之友公众号的Tamas分享的脚本：https://mp.weixin.qq.com/s/cugih07DXpRNo0hXkBd_LQ
2. CP2K安装过程参考(照搬)《CP2K第一性原理程序在CentOS中的简易安装方法》：http://sobereva.com/586

一、安装GCC 9.3 (不需要的同学直接忽视掉这一部分的安装)
(1)进入CP2K-2022.2/gcc_install目录，直接运行install_gcc_9.3.0.sh，这里安装gcc所需的4个工具包已经在同一目录下了，所以不需要再联网下载。
  1. ./install_gcc_9.3.0.sh
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这个脚本特别傻瓜，全程不需要人为干涉，你只需要设置一下gcc的安装位置即可，
在这里，我把gcc安装在/home/yjy/softwares/gcc9/目录下

(2)最后需要记住的是如何激活gcc，那就是
  1. source ~/softwares/gcc9/env.sh
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这里附上install_gcc_9.3.0.sh里的代码供大家参考：
  1. #!/bin/bash
  2. #来自学术之友公众号的Tamas，我把7.1.0改成了9.3.0
  3. #wget https://www.mpfr.org/mpfr-current/mpfr-4.1.0.tar.gz         
  4. #wget http://mirrors.nju.edu.cn/gnu/mpc/mpc-1.2.0.tar.gz            
  5. #wget http://mirrors.nju.edu.cn/gnu/gcc/gcc-9.3.0/gcc-9.3.0.tar.gz  
  6. #wget https://ftp.gnu.org/pub/gnu/gmp/gmp-6.2.0.tar.bz2  
  7.            
  8. if  [[ -f "mpfr-4.1.0.tar.gz" ]] && [[ -f "mpc-1.2.0.tar.gz" ]] && [[ -f "gcc-9.3.0.tar.gz" ]] && [[ -f "gmp-6.2.0.tar.bz2" ]] ;then
  9.     true
  10. else
  11.   echo  "One of mpfr-4.1.0.tar.gz,mpc-1.2.0.tar.gz,gmp-6.2.0.tar.bz2,gcc-9.3.0.tar.gz is missing."
  12.   exit 1
  13. fi

  15. #gcc1=`gcc -dumpversion | awk '{split($0,a,"."); print a[1]}'`

  17. #if [ $gcc1 -gt 9 ];then
  18. #    echo "GCC version is higher than 9, no need to install gcc-9"
  19. #    exit 1
  20. #fi
  21.    
  22. read -p "Input installation directory for 9.3.0--->" gcc9dir
  23. # gcc9dir=/home/yjy/softwares/gcc9/

  25. if [ ! -n "$gcc9dir" ]; then
  26.   echo "Wrong: not a valid directory";
  27.   exit 1
  28. fi
  29. mkdir -p $gcc9dir
  30. if [ ! -d "$gcc9dir" ]; then
  31.   echo "Wrong: no permission or not a valid directory."
  32.   exit 1
  33. fi

  35. read -p "To use 9.3.0 after installation: source $gcc9dir/env.sh   hit ENTER to continue!" ok

  37. function install_needed(){
  38.     echo "installing gmp ..."
  39.     tar -jxvf  gmp-6.2.0.tar.bz2
  40.     cd gmp-6.2.0

  42.     CC=gcc CXX=g++ ./configure --prefix=$gcc9dir/gmp-6.2.0
  43.     make
  44.     make install
  45.     export GMP_HOME=$gcc9dir/gmp-6.2.0
  46.     export PATH=$GMP_HOME/bin:$PATH
  47.     export LD_LIBRARY_PATH=$GMP_HOME/lib:$LD_LIBRARY_PATH
  48.     export INCLUDE=$GMP_HOME/include:$INCLUDE

  50.     cd ../
  51.     rm -rf gmp-6.2.0

  53.     echo "installing mpfr ..."
  54.     tar -zxvf mpfr-4.1.0.tar.gz
  55.     cd mpfr-4.1.0
  56.     CC=gcc CXX=g++ ./configure --prefix=$gcc9dir/mpfr-4.1.0 --with-gmp=$GMP_HOME
  57.     make
  58.     make install

  60.     export MPFR_HOME=$gcc9dir/mpfr-4.1.0
  61.     export PATH=$MPFR_HOME/bin:$PATH
  62.     export LD_LIBRARY_PATH=$MPFR_HOME/lib:$LD_LIBRARY_PATH
  63.     export INCLUDE=$MPFR_HOME/include:$INCLUDE

  65.     cd ../
  66.     rm -rf mpfr-4.1.0

  68.     echo "installing mpc ..."
  69.     tar -zxvf mpc-1.2.0.tar.gz
  70.     cd mpc-1.2.0
  71.     CC=gcc CXX=g++ ./configure --prefix=$gcc9dir/mpc-1.2.0 --with-gmp=$GMP_HOME --with-mpfr=$MPFR_HOME
  72.     make
  73.     make install

  75.     export MPC_HOME=$gcc9dir/mpc-1.2.0
  76.     export PATH=$MPC_HOME/bin:$PATH
  77.     export LD_LIBRARY_PATH=$MPC_HOME/lib:$LD_LIBRARY_PATH
  78.     export INCLUDE=$MPC_HOME/include:$INCLUDE

  80.     cd ../
  81.     rm -rf mpc-1.2.0
  82. }

  84. install_needed

  86. #to prevent LIBRARY_PATH containing the current directory
  87. unset LIBRARY_PATH
  88. echo "installing gcc-9 ..."
  89. tar -zxvf gcc-9.3.0.tar.gz
  90. cd gcc-9.3.0
  91. CC=gcc CXX=g++ ./configure --prefix=$gcc9dir/gcc-9.3.0 --with-gmp=$GMP_HOME --with-mpfr=$MPFR_HOME --with-mpc=$MPC_HOME --disable-multilib --enable-languages=c,c++,fortran

  93. make
  94. make install
  95. export GCC_HOME=$gcc9dir/gcc-9.3.0
  96. export PATH=$GCC_HOME/bin:$PATH
  97. export LD_LIBRARY_PATH=$GCC_HOME/lib:$GCC_HOME/lib64:$LD_LIBRARY_PATH
  98. export INCLUDE=$GCC_HOME/include:$INCLUDE
  99. cd ../
  100. rm -rf gcc-9.3.0

  102. echo "export GMP_HOME=$gcc9dir/gmp-6.2.0" >> $gcc9dir/env.sh
  103. echo 'export PATH=$GMP_HOME/bin:$PATH' >> $gcc9dir/env.sh
  104. echo 'export LD_LIBRARY_PATH=$GMP_HOME/lib:$LD_LIBRARY_PATH' >> $gcc9dir/env.sh
  105. echo 'export INCLUDE=$GMP_HOME/include:$INCLUDE' >> $gcc9dir/env.sh
  106. echo "export MPFR_HOME=$gcc9dir/mpfr-4.1.0" >> $gcc9dir/env.sh
  107. echo 'export PATH=$MPFR_HOME/bin:$PATH' >> $gcc9dir/env.sh
  108. echo 'export LD_LIBRARY_PATH=$MPFR_HOME/lib:$LD_LIBRARY_PATH' >> $gcc9dir/env.sh
  109. echo 'export INCLUDE=$MPFR_HOME/include:$INCLUDE' >> $gcc9dir/env.sh
  110. echo "export MPC_HOME=$gcc9dir/mpc-1.2.0" >> $gcc9dir/env.sh
  111. echo 'export PATH=$MPC_HOME/bin:$PATH' >> $gcc9dir/env.sh
  112. echo 'export LD_LIBRARY_PATH=$MPC_HOME/lib:$LD_LIBRARY_PATH' >> $gcc9dir/env.sh
  113. echo 'export INCLUDE=$MPC_HOME/include:$INCLUDE' >> $gcc9dir/env.sh
  114. echo "export GCC_HOME=$gcc9dir/gcc-9.3.0/" >> $gcc9dir/env.sh
  115. echo 'export PATH=$GCC_HOME/bin:$PATH' >> $gcc9dir/env.sh
  116. echo 'export LD_LIBRARY_PATH=$GCC_HOME/lib:$GCC_HOME/lib64:$LD_LIBRARY_PATH' >> $gcc9dir/env.sh
  117. echo 'export INCLUDE=$GCC_HOME/include:$INCLUDE' >> $gcc9dir/env.sh

  119. # gcc-9.3.0 in ~/.bashrc
  120. #source /home/yjy/softwares/gcc9/env.sh

  122. echo
  123. echo "######  Installation completed !  ######"
  124. echo







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二、编译安装CP2K-2022.2
(1)软件本体位于网盘CP2K-2022.2/cp2k-2022.2.tar.bz2，利用如下命令进行解压

  1. tar -xvf cp2k-2022.2.tar.bz2
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(2)进入解压后的目录并且创建build文件夹：
  1. cd /home/yjy/softwares/cp2k-2022.2/tools/toolchain/
  2. mkdir build
  3. cd ..
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然后将网盘下载的CP2K-2022.2/toolchains中的所有工具包复制到 build文件夹里

(3)编译部署工具链：
  1. source ~/softwares/gcc9/env.sh
  2. ./install_cp2k_toolchain.sh --with-sirius=no --with-openmpi=install --with-plumed=install --with-gcc=system --with-intel=no
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你会看到如下编译信息：
  1. MPI is detected and it appears to be OpenMPI
  2. Compiling with 32 processes.
  3. ==================== Finding GCC from system paths ====================
  4. path to gcc is /home/yjy/softwares/gcc9//gcc-9.3.0//bin/gcc
  5. path to g++ is /home/yjy/softwares/gcc9//gcc-9.3.0//bin/g++
  6. path to gfortran is /home/yjy/softwares/gcc9//gcc-9.3.0//bin/gfortran
  7. Found include directory /usr/include
  8. Found lib directory /home/yjy/softwares/gcc9/gcc-9.3.0/lib64
  9. Step gcc took 0.00 seconds.
  10. Step intel took 0.00 seconds.
  11. ==================== Getting proc arch info using OpenBLAS tools ====================
  12. OpenBLAS-0.3.20.tar.gz is found
  13. OpenBLAS detected LIBCORE = zen
  14. OpenBLAS detected ARCH    = x86_64
  15. ==================== Installing CMake ====================
  16. cmake-3.22.1-linux-x86_64.sh is found
  17. Installing from scratch into /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/cmake-3.22.1
  18. Step cmake took 1146.00 seconds.
  19. ==================== Installing OpenMPI ====================
  20. openmpi-4.1.1.tar.gz is found
  21. Installing from scratch into /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/openmpi-4.1.1
  22. Found directory /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/openmpi-4.1.1/bin
  23. Found directory /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/openmpi-4.1.1/lib
  24. Found directory /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/openmpi-4.1.1/include
  25. mpirun is installed as /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/openmpi-4.1.1/bin/mpirun
  26. mpicc is installed as /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/openmpi-4.1.1/bin/mpicc
  27. mpicxx is installed as /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/openmpi-4.1.1/bin/mpicxx
  28. mpif90 is installed as /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/openmpi-4.1.1/bin/mpif90
  29. Step openmpi took 1490.00 seconds.
  30. ==================== Installing OpenBLAS ====================
  31. OpenBLAS-0.3.20.tar.gz is found
  32. Installing from scratch into /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/openblas-0.3.20
  33. Step openblas took 351.00 seconds.
  34. ==================== Installing FFTW ====================
  35. fftw-3.3.10.tar.gz is found
  36. Installing from scratch into /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/fftw-3.3.10
  37. Step fftw took 202.00 seconds.
  38. ==================== Installing LIBINT ====================
  39. libint-v2.6.0-cp2k-lmax-5.tgz is found
  40. Installing from scratch into /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5
  41. Step libint took 1553.00 seconds.
  42. ==================== Installing LIBXC ====================
  43. libxc-5.2.3.tar.gz is found
  44. Installing from scratch into /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/libxc-5.2.3
  45. Step libxc took 251.00 seconds.
  46. ==================== Installing Libxsmm ====================
  47. libxsmm-1.17.tar.gz is found
  48. Installing from scratch into /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/libxsmm-1.17
  49. Step libxsmm took 81.00 seconds.
  50. ==================== Installing ScaLAPACK ====================
  51. scalapack-2.1.0.tgz is found
  52. Installing from scratch into /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/scalapack-2.1.0
  53. Step scalapack took 139.00 seconds.
  54. ==================== Installing COSMA ====================
  55. COSMA-v2.5.1.tar.gz is found
  56. Installing from scratch into /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/COSMA-2.5.1
  57. Step cosma took 75.00 seconds.
  58. ==================== Installing ELPA ====================
  59. elpa-2021.11.002.tar.gz is found
  60. patching file nvcc_wrap
  61. Installing from scratch into /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/elpa-2021.11.002/cpu
  62. Step elpa took 605.00 seconds.
  63. Step ptscotch took 0.00 seconds.
  64. Step superlu took 1.00 seconds.
  65. Step pexsi took 0.00 seconds.
  66. Step quip took 0.00 seconds.
  67. ==================== Installing gsl ====================
  68. gsl-2.7.tar.gz is found
  69. Installing from scratch into /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/gsl-2.7
  70. Step gsl took 144.00 seconds.
  71. ==================== Installing PLUMED ====================
  72. plumed-src-2.8.0.tgz is found
  73. Installing from scratch into /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/plumed-2.8.0
  74. Step plumed took 225.00 seconds.
  75. Step hdf5 took 0.00 seconds.
  76. Step libvdwxc took 0.00 seconds.
  77. ==================== Installing spglib ====================
  78. spglib-1.16.2.tar.gz is found
  79. Installing from scratch into /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/spglib-1.16.2
  80. Step spglib took 9.00 seconds.
  81. ==================== Installing libvori ====================
  82. libvori-220621.tar.gz is found
  83. Installing from scratch into /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/libvori-220621
  84. Step libvori took 62.00 seconds.
  85. Step spfft took 0.00 seconds.
  86. Step spla took 0.00 seconds.
  87. Step sirius took 0.00 seconds.
  88. ==================== generating arch files ====================
  89. arch files can be found in the /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/arch subdirectory
  90. Wrote /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/arch/local.ssmp
  91. Wrote /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/arch/local_static.ssmp
  92. Wrote /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/arch/local.sdbg
  93. Wrote /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/arch/local_coverage.sdbg
  94. Wrote /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/arch/local.psmp
  95. Wrote /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/arch/local.pdbg
  96. Wrote /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/arch/local_static.psmp
  97. Wrote /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/arch/local_warn.psmp
  98. Wrote /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/arch/local_coverage.pdbg
  99. ========================== usage =========================
  100. Done!
  101. Now copy:
  102.   cp /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/arch/* to the cp2k/arch/ directory
  103. To use the installed tools and libraries and cp2k version
  104. compiled with it you will first need to execute at the prompt:
  105.   source /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/setup
  106. To build CP2K you should change directory:
  107.   cd cp2k/
  108.   make -j 32 ARCH=local VERSION="ssmp sdbg psmp pdbg"

  110. arch files for GPU enabled CUDA versions are named "local_cuda.*"
  111. arch files for GPU enabled HIP versions are named "local_hip.*"
  112. arch files for OpenCL (GPU) versions are named "local_opencl.*"
  113. arch files for coverage versions are named "local_coverage.*"

  115. Note that these pre-built arch files are for the GNU compiler, users have to adapt them for other compilers.
  116. It is possible to use the provided CP2K arch files as guidance.
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(4)编译CP2K本体：
  1. cp ./install/arch/* ../../arch/
  2. source ./install/setup && cd ../..
  3. make -j 32 ARCH=local VERSION="ssmp psmp"
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成功编译完后会有如下信息：
  1. /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/openmpi-4.1.1/bin/mpif90 -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native -O3 -funroll-loops   -I'/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/openmpi-4.1.1/include'  -I'/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/openblas-0.3.20/include' -I'/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/fftw-3.3.10/include' -I'/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/libxc-5.2.3/include' -I'/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/libxsmm-1.17/include' -I'/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/COSMA-2.5.1/include' -I'/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/elpa-2021.11.002/cpu/include/elpa_openmp-2021.11.002/modules' -I'/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/elpa-2021.11.002/cpu/include/elpa_openmp-2021.11.002/elpa' -I'/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/gsl-2.7/include' -I/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/spglib-1.16.2/include -fbacktrace -ffree-form -fimplicit-none -std=f2008  -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip -Wno-maybe-uninitialized -Wuninitialized -Wuse-without-only  -D__LIBXSMM  -D__parallel  -D__FFTW3  -D__LIBINT -D__LIBXC -D__SCALAPACK -D__COSMA -D__ELPA  -D__GSL -D__PLUMED2 -D__SPGLIB -D__LIBVORI    -D__COMPILE_ARCH=""local"" -D__COMPILE_DATE=""Fri Nov 11 10:45:51 CST 2022"" -D__COMPILE_HOST=""master"" -D__COMPILE_REVISION=""git:a95ec40"" -D__DATA_DIR=""/home/yjy/softwares/cp2k-2022.2/data"" -Wl,--enable-new-dtags -L'/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/openmpi-4.1.1/lib' -Wl,-rpath='/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/openmpi-4.1.1/lib'  -L'/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/openblas-0.3.20/lib' -Wl,-rpath='/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/openblas-0.3.20/lib' -L'/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/fftw-3.3.10/lib' -Wl,-rpath='/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/fftw-3.3.10/lib' -L'/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/lib' -L'/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/libxc-5.2.3/lib' -Wl,-rpath='/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/libxc-5.2.3/lib' -L'/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/libxsmm-1.17/lib' -Wl,-rpath='/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/libxsmm-1.17/lib' -L'/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/scalapack-2.1.0/lib' -Wl,-rpath='/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/scalapack-2.1.0/lib' -L'/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/COSMA-2.5.1/lib' -Wl,-rpath='/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/COSMA-2.5.1/lib' -L'/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/elpa-2021.11.002/cpu/lib' -Wl,-rpath='/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/elpa-2021.11.002/cpu/lib' -L'/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/gsl-2.7/lib' -Wl,-rpath='/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/gsl-2.7/lib' -L'/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/plumed-2.8.0/lib' -Wl,-rpath='/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/plumed-2.8.0/lib' -L'/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/spglib-1.16.2/lib' -Wl,-rpath='/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/spglib-1.16.2/lib' -L'/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/libvori-220621/lib' -Wl,-rpath='/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/libvori-220621/lib'  -L/home/yjy/softwares/cp2k-2022.2/lib/local/psmp -o /home/yjy/softwares/cp2k-2022.2/exe/local/cp2k.psmp cp2k.o  -lcp2kstart -lcp2kmc -lcp2kswarm -lcp2kmotion -lcp2kthermostat -lcp2kemd -lcp2ktmc -lcp2kmain -lcp2kdbt -lcp2ktas -lcp2kdbm -lcp2kgrid -lcp2kgridcpu -lcp2kgridref -lcp2kgridcommon -ldbcsrarnoldi -ldbcsrx -lcp2kshg_int -lcp2keri_mme -lcp2kminimax -lcp2khfxbase -lcp2ksubsys -lcp2kxc -lcp2kao -lcp2kpw_env -lcp2kinput -lcp2kpw -lcp2kgpu -lcp2kfft -lcp2kfpga -lcp2kfm -lcp2kcommon -lcp2koffload -lcp2kmpiwrap -lcp2kbase -L/home/yjy/softwares/cp2k-2022.2/lib/local/psmp/exts/dbcsr -ldbcsr -lsymspg -lplumed -ldl -lstdc++ -lz -ldl -lgsl -lelpa_openmp -lcosma_prefixed_pxgemm -lcosma -lcosta  -lscalapack -lxsmmf -lxsmm -ldl -lpthread -lxcf03 -lxc -lint2 -lfftw3_mpi -lfftw3 -lfftw3_omp   -lmpi  -lopenblas -lvori -lstdc++ -lstdc++
  2. cd /home/yjy/softwares/cp2k-2022.2/exe/local; ln -sf cp2k.psmp cp2k_shell.psmp
  3. cd /home/yjy/softwares/cp2k-2022.2/exe/local; ln -sf cp2k.psmp cp2k.popt
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(5)把以下内容加入到~/.bashrc文件里：
  1. #source /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/setup
  2. export PATH=$PATH:/home/yjy/softwares/cp2k-2022.2/exe/local
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(6)利用网盘CP2K-2022.2/test目录下的测试文件进行测试：
  1. source ~/softwares/gcc9/env.sh
  2. source /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/setup
  3. mpirun -np 32 cp2k.popt H2O-64.inp |tee H2O-64.out
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(7)网盘CP2K-2022.2/cp2kmonitor 文件是本人编写的监控CP2K几何优化输出的脚本，感兴趣的童鞋可以给它加上可执行权限后丢到/home/yjy/softwares/cp2k-2022.2/exe/local目录里使用
具体使用方法参见：《CP2K几何优化的监控/诊断小脚本-cp2kmonitor》：http://bbs.keinsci.com/thread-28109-1-1.html




附：cp2k-2023.1在ubuntu22-wsl1中的安装脚本[钟成老师(ggdh)亲情奉献]
  1. #### cp2k-2023.1 在ubuntu22/wsl1中的安装

  3. 直接复制命令即可，手敲容易错。

  5. 1. 安装wsl ubuntu 22.04 版本

  7. 2. 从群附件中下载cp2k-2023.1.tar.bz2 (这个里面已经有预下载好的软件包，不要用官方版本），放桌面

  9. 3. 在桌面上shift+右键，打开命令行，启动wsl，把cp2k-2023.1.tar.bz2拷贝到家目录

  11. ```
  12. wsl
  13. cp cp2k-2023.1.tar.bz2 ~
  14. cd ~
  15. ```

  17. 4. 安装gcc和cmake，并确认gcc版本是gcc version 11.3.0 (Ubuntu 11.3.0-1ubuntu1~22.04)

  19. ```
  20. sudo apt-get update
  21. sudo apt install build-essential cmake
  22. gcc -v
  23. ```

  25. 5. 解压缩并安装ubuntu补丁

  27. ```
  28. tar -jxvf cp2k-2023.1.tar.bz2
  29. cd  cp2k-2023.1/tools/toolchain
  30. sudo sh install_requirements_ubuntu.sh
  31. ```

  33. 6. 安装

  35. ```
  36. ./install_cp2k_toolchain.sh --with-openmpi=install --with-cmake=system --with-gcc=system  --with-sirius=no
  37. ```

  39. 7. 如果第6步出现错误，运行下面的命令，否则，略过此步，跳到第8步

  41. ```
  42. rm -rf ./install/*
  43. rm -rf ./build/*/
  44. ./install_cp2k_toolchain.sh --with-openmpi=install --with-cmake=system --with-gcc=system  --with-sirius=no  --target-cpu=generic
  45. ```

  47. 8. 编译程序本体（下面第三行命令，可能需要1小时左右）

  49. ```
  50. cp ~/cp2k-2023.1/tools/toolchain/install/arch/* ~/cp2k-2023.1/arch/
  51. cd ~/cp2k-2023.1
  52. make -j ARCH=local VERSION="ssmp psmp"
  53. ```
  54. 9. 设置环境变量（下面4行命令一起复制粘贴即可）
  55. ```
  56. echo "source ~/cp2k-2023.1/tools/toolchain/install/setup" >> ~/.bashrc
  57. echo 'export PATH=~/cp2k-2023.1/exe/local:$PATH' >> ~/.bashrc
  58. echo 'export CP2K_DATA_DIR=~/cp2k-2023.1/data'   >> ~/.bashrc
  59. source ~/.bashrc
  60. ```

  62. 10. 测试一下，下面的-np 4和OMP_NUM_THREADS=4可以改成电脑实际的物理核数。
  63. ```
  64. cd ~/cp2k-2023.1/benchmarks/QS
  65. mpirun -np 4 cp2k.popt H2O-32.inp
  66. export OMP_NUM_THREADS=4
  67. cp2k.ssmp H2O-32.inp
  68. ```
  69. 每次测试完成后，在最后找到类似如下的行：
  70. ```
  71. ------------------------------------------------------------------------
  72. -                                                                      -
  73. -                         T I M I N G                                  -  -                                                                      -
  74. ------------------------------------------------------------------------
  75. SUBROUTINE                CALLS  ASD         SELF TIME        TOTAL TIME
  76.                         MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
  77. CP2K                        1  1.0    0.016    0.016   44.940   44.940
  78. qs_mol_dyn_low              1  2.0    0.002    0.002   44.754   44.754
  79. qs_forces                  11  3.9    0.001    0.001   44.727   44.727
  80. qs_energies                11  4.9    0.000    0.000   40.268   40.268
  81. ```
  82. 其中CP2K哪一行的右边就是运行时间，我13900k的台式机，第一个测试时间是44秒，第二个测试是45秒

  84. 11. 打开文件夹
  85.     可能有小伙伴不知道怎么在windows中打开wsl系统下的文件夹，在命令行中输入下面的命令即可

  87.     ```
  88.     explorer.exe .
  89.     ```
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下载链接：https://pan.baidu.com/s/1Xdy-cJDI8gU-MhLzbTiN0Q?pwd=sb5o
提取码：sb5o




作者
Author: LittlePupil    时间: 2022-11-12 11:22
关于没法自动下载的问题，在“./install_cp2k_toolchain.sh”后面加上“--no-check-certificate”选项或许会有帮助。
作者
Author: 冰释之川    时间: 2022-11-12 18:46
LittlePupil 发表于 2022-11-12 11:22
关于没法自动下载的问题，在“./install_cp2k_toolchain.sh”后面加上“--no-check-certificate”选项或许 ...

或者直接注释掉脚本开头四行的下载链接，因为网盘里已经提供了四个依赖包
作者
Author: 乐平    时间: 2022-11-19 17:43
本帖最后由 乐平 于 2022-11-19 17:52 编辑

怀着试一试的心情在 CentOS 7 系统（GCC 已经升级到 9.3.0）编译了 CP2K 2022.2。编译过程比以往 CP2K 8.1,  9.1 顺利。
  1. rpath='/public1/apps/cp2k202202/tools/toolchain/install/sirius-7.3.1/lib'  -L/public1/apps/cp2k202202/lib/local/psmp -o /public1/apps/cp2k202202/exe/local/cp2k.psmp cp2k.o  -lcp2kstart -lcp2kmc -lcp2kswarm -lcp2kmotion -lcp2kthermostat -lcp2kemd -lcp2ktmc -lcp2kmain -lcp2kdbt -lcp2ktas -lcp2kdbm -lcp2kgrid -lcp2kgridcpu -lcp2kgridref -lcp2kgridcommon -ldbcsrarnoldi -ldbcsrx -lcp2kshg_int -lcp2keri_mme -lcp2kminimax -lcp2khfxbase -lcp2ksubsys -lcp2kxc -lcp2kao -lcp2kpw_env -lcp2kinput -lcp2kpw -lcp2kgpu -lcp2kfft -lcp2kfpga -lcp2kfm -lcp2kcommon -lcp2koffload -lcp2kmpiwrap -lcp2kbase -L/public1/apps/cp2k202202/lib/local/psmp/exts/dbcsr -ldbcsr -lsirius  -lspla -lspfft -lsymspg -lhdf5 -lhdf5_hl -lz -lplumed -ldl -lstdc++ -lz -ldl -lgsl -lpexsi -lsuperlu_dist -lptscotchparmetis -lptscotch -lptscotcherr -lscotchmetis -lscotch -lscotcherr -lelpa_openmp -lcosma_prefixed_pxgemm -lcosma -lcosta  -lxsmmf -lxsmm -ldl -lpthread -lxcf03 -lxc -lint2   -lmpi  -L/public1/apps/intel/compilers_and_libraries_2018.1.163/linux/mkl/lib/intel64 -Wl,-rpath=/public1/apps/intel/compilers_and_libraries_2018.1.163/linux/mkl/lib/intel64 -lmkl_scalapack_lp64 -Wl,--start-group -lmkl_gf_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_openmpi_lp64 -Wl,--end-group -lpthread -lm -ldl -lvori -lstdc++ -lstdc++
  2. cd /public1/apps/cp2k202202/exe/local; ln -sf cp2k.psmp cp2k_shell.psmp
  3. cd /public1/apps/cp2k202202/exe/local; ln -sf cp2k.psmp cp2k.popt
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  1. (base) [root@master cp2k202202]#
  2. (base) [root@master cp2k202202]# cd exe/local/
  3. (base) [root@master local]# ls
  4. cp2k.popt        cp2k.sopt         dbt_tas_unittest.psmp  dumpdcd.psmp  grid_miniapp.psmp   libcp2k_unittest.psmp           parallel_rng_types_unittest.psmp
  5. cp2k.psmp        cp2k.ssmp         dbt_tas_unittest.ssmp  dumpdcd.ssmp  grid_miniapp.ssmp   libcp2k_unittest.ssmp           parallel_rng_types_unittest.ssmp
  6. cp2k_shell.psmp  dbm_miniapp.psmp  dbt_unittest.psmp      graph.psmp    grid_unittest.psmp  memory_utilities_unittest.psmp  xyz2dcd.psmp
  7. cp2k_shell.ssmp  dbm_miniapp.ssmp  dbt_unittest.ssmp      graph.ssmp    grid_unittest.ssmp  memory_utilities_unittest.ssmp  xyz2dcd.ssmp
  8. (base) [root@master local]# la
  9. bash: la: command not found...
  10. (base) [root@master local]# ls -lhtr
  11. total 2.0G
  12. -rwxr-xr-x 1 root root 2.1M Nov 18 21:08 graph.ssmp
  13. -rwxr-xr-x 1 root root 121K Nov 18 21:08 memory_utilities_unittest.ssmp
  14. -rwxr-xr-x 1 root root 1.2M Nov 18 21:08 dbm_miniapp.ssmp
  15. -rwxr-xr-x 1 root root 3.2M Nov 18 21:08 parallel_rng_types_unittest.ssmp
  16. -rwxr-xr-x 1 root root 8.7M Nov 18 21:08 dbt_tas_unittest.ssmp
  17. -rwxr-xr-x 1 root root 2.1M Nov 18 21:08 graph.psmp
  18. -rwxr-xr-x 1 root root 121K Nov 18 21:08 memory_utilities_unittest.psmp
  19. -rwxr-xr-x 1 root root 1.2M Nov 18 21:08 dbm_miniapp.psmp
  20. -rwxr-xr-x 1 root root 3.8M Nov 18 21:08 parallel_rng_types_unittest.psmp
  21. -rwxr-xr-x 1 root root 9.7M Nov 18 21:08 dbt_tas_unittest.psmp
  22. -rwxr-xr-x 1 root root  11M Nov 18 21:09 dbt_unittest.ssmp
  23. -rwxr-xr-x 1 root root  12M Nov 18 21:09 dbt_unittest.psmp
  24. -rwxr-xr-x 1 root root 3.5M Nov 18 21:09 grid_miniapp.ssmp
  25. -rwxr-xr-x 1 root root 3.5M Nov 18 21:09 grid_unittest.ssmp
  26. -rwxr-xr-x 1 root root 3.5M Nov 18 21:09 grid_unittest.psmp
  27. -rwxr-xr-x 1 root root 3.5M Nov 18 21:09 grid_miniapp.psmp
  28. -rwxr-xr-x 1 root root 997K Nov 18 21:16 dumpdcd.ssmp
  29. -rwxr-xr-x 1 root root 941K Nov 18 21:16 xyz2dcd.ssmp
  30. -rwxr-xr-x 1 root root 293M Nov 18 21:16 libcp2k_unittest.ssmp
  31. -rwxr-xr-x 1 root root 293M Nov 18 21:16 cp2k.ssmp
  32. lrwxrwxrwx 1 root root    9 Nov 18 21:16 cp2k.sopt -> cp2k.ssmp
  33. lrwxrwxrwx 1 root root    9 Nov 18 21:16 cp2k_shell.ssmp -> cp2k.ssmp
  34. -rwxr-xr-x 1 root root 997K Nov 18 21:16 dumpdcd.psmp
  35. -rwxr-xr-x 1 root root 941K Nov 18 21:16 xyz2dcd.psmp
  36. -rwxr-xr-x 1 root root 668M Nov 18 21:16 libcp2k_unittest.psmp
  37. -rwxr-xr-x 1 root root 668M Nov 18 21:16 cp2k.psmp
  38. lrwxrwxrwx 1 root root    9 Nov 18 21:16 cp2k_shell.psmp -> cp2k.psmp
  39. lrwxrwxrwx 1 root root    9 Nov 18 21:16 cp2k.popt -> cp2k.psmp
  40. (base) [root@master local]#
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用 make -j 8 ARCH=local VERSION="ssmp psmp" test 命令测试的时候却遇到问题…… ssmp 顺利通过所有测试，如下

  1. ------------------------------- Errors ---------------------------------


  4. ------------------------------- Timings --------------------------------
  5. Plot: name="timings", title="Timing Distribution", ylabel="time [s]"
  6. PlotPoint: name="100th_percentile", plot="timings", label="100th %ile", y=55.89, yerr=0.0
  7. PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=23.38, yerr=0.0
  8. PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=16.99, yerr=0.0
  9. PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=10.95, yerr=0.0
  10. PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=8.01, yerr=0.0
  11. PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=4.84, yerr=0.0

  13. ------------------------------- Summary --------------------------------
  14. Number of FAILED  tests 0
  15. Number of WRONG   tests 0
  16. Number of CORRECT tests 3719
  17. Total number of   tests 3719

  19. Summary: correct: 3719 / 3719; 24min
  20. Status: OK

  22. *************************** Testing ended *****************************
  23. [huan[url=home.php?mod=space&uid=37877]@Master[/url] cp2k202202]#
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但是，smp 却无法运行，不知道为何。
  1. [huan@master cp2k202202]$ make -j 8 ARCH=local VERSION=psmp test
  2. Discovering programs ...
  3. make -C /public2/huan/cp2k202202/exts/dbcsr -f /public2/huan/cp2k202202/exts/build_dbcsr/Makefile \
  4.    ARCHFILE=/public2/huan/cp2k202202/arch/local.psmp \
  5.    LIBDIR=/public2/huan/cp2k202202/lib/local/psmp/exts/dbcsr \
  6.    OBJDIR=/public2/huan/cp2k202202/obj/local/psmp/exts/dbcsr \
  7.    USE_ACCEL="" \
  8.    ACC="" \
  9.    ACCFLAGS=""
  10. Removing stale archives for psmp ...
  11. Removing stale archives ...
  12. Resolving dependencies ...
  13. Resolving dependencies for psmp ...
  14. echo git:a95ec40 > "/public2/huan/cp2k202202/obj/git-ref.tmp"
  15. --------------------------- GIT ------------------------------------------
  16. CommitSHA: <N/A>
  17. --------------------------- Resource limits ------------------------------
  18. RESOURCE   DESCRIPTION                             SOFT      HARD UNITS
  19. AS         address space limit                unlimited unlimited bytes
  20. CORE       max core file size                         0 unlimited blocks
  21. CPU        CPU time                           unlimited unlimited seconds
  22. DATA       max data size                      unlimited unlimited bytes
  23. FSIZE      max file size                      unlimited unlimited blocks
  24. LOCKS      max number of file locks held      unlimited unlimited
  25. MEMLOCK    max locked-in-memory address space unlimited unlimited bytes
  26. MSGQUEUE   max bytes in POSIX mqueues            819200    819200 bytes
  27. NICE       max nice prio allowed to raise             0         0
  28. NOFILE     max number of open files                1024      4096
  29. NPROC      max number of processes                 4096    257124
  30. RSS        max resident set size              unlimited unlimited pages
  31. RTPRIO     max real-time priority                     0         0
  32. RTTIME     timeout for real-time tasks        unlimited unlimited microsecs
  33. SIGPENDING max number of pending signals         257124    257124
  34. STACK      max stack size                     unlimited unlimited bytes
  35. --------------------------- SELinux --------------------------------------
  36. SELinux is installed and is Disabled
  37. --------------------------- ARCH-file ------------------------------------
  38. CC          = /public2/huan/cp2k202202/tools/toolchain/install/openmpi-4.1.1/bin/mpicc
  39. CXX         = /public2/huan/cp2k202202/tools/toolchain/install/openmpi-4.1.1/bin/mpicxx
  40. AR          = ar -r
  41. FC          = /public2/huan/cp2k202202/tools/toolchain/install/openmpi-4.1.1/bin/mpif90
  42. LD          = /public2/huan/cp2k202202/tools/toolchain/install/openmpi-4.1.1/bin/mpif90
  43. #
  44. DFLAGS      = -D__LIBXSMM  -D__parallel  -D__MKL -D__FFTW3  -D__SCALAPACK -D__LIBINT -D__LIBXC -D__COSMA -D__ELPA  -D__LIBPEXSI -D__GSL -D__PLUMED2 -D__HDF5 -D__SPGLIB -D__LIBVORI -D__SPFFT    -D__SPLA -D__SIRIUS  
  45. #
  46. WFLAGS      = -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip -Wno-maybe-uninitialized -Wuninitialized -Wuse-without-only
  47. #
  48. FCDEBFLAGS  = -fbacktrace -ffree-form -fimplicit-none -std=f2008
  49. CFLAGS      = -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native -O3 -funroll-loops $(PROFOPT)  -I'/public2/huan/cp2k202202/tools/toolchain/install/openmpi-4.1.1/include'  -m64 -I/public1/apps/intel/compilers_and_libraries_2018.1.163/linux/mkl/include -I/public1/apps/intel/compilers_and_libraries_2018.1.163/linux/mkl/include/fftw -I'/public2/huan/cp2k202202/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/public2/huan/cp2k202202/tools/toolchain/install/libxc-5.2.3/include' -I'/public2/huan/cp2k202202/tools/toolchain/install/libxsmm-1.17/include' -I'/public2/huan/cp2k202202/tools/toolchain/install/COSMA-2.5.1/include' -I'/public2/huan/cp2k202202/tools/toolchain/install/elpa-2021.11.002/cpu/include/elpa_openmp-2021.11.002/modules' -I'/public2/huan/cp2k202202/tools/toolchain/install/elpa-2021.11.002/cpu/include/elpa_openmp-2021.11.002/elpa' -I'/public2/huan/cp2k202202/tools/toolchain/install/scotch-6.0.0/include' -I'/public2/huan/cp2k202202/tools/toolchain/install/superlu_dist-6.1.0/include' -I'/public2/huan/cp2k202202/tools/toolchain/install/pexsi-1.2.0/include' -I'/public2/huan/cp2k202202/tools/toolchain/install/gsl-2.7/include' -I/public2/huan/cp2k202202/tools/toolchain/install/hdf5-1.12.0/include -I/public2/huan/cp2k202202/tools/toolchain/install/spglib-1.16.2/include -I'/public2/huan/cp2k202202/tools/toolchain/install/SpFFT-1.0.6/include' -I'/public2/huan/cp2k202202/tools/toolchain/install/SpLA-1.5.4/include/spla' -I/public2/huan/cp2k202202/tools/toolchain/install/sirius-7.3.1/include -std=c11 -Wall -Wextra -Werror -Wno-vla-parameter -Wno-deprecated-declarations $(DFLAGS)
  50. FCFLAGS     = -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native -O3 -funroll-loops $(PROFOPT)  -I'/public2/huan/cp2k202202/tools/toolchain/install/openmpi-4.1.1/include'  -m64 -I/public1/apps/intel/compilers_and_libraries_2018.1.163/linux/mkl/include -I/public1/apps/intel/compilers_and_libraries_2018.1.163/linux/mkl/include/fftw -I'/public2/huan/cp2k202202/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/public2/huan/cp2k202202/tools/toolchain/install/libxc-5.2.3/include' -I'/public2/huan/cp2k202202/tools/toolchain/install/libxsmm-1.17/include' -I'/public2/huan/cp2k202202/tools/toolchain/install/COSMA-2.5.1/include' -I'/public2/huan/cp2k202202/tools/toolchain/install/elpa-2021.11.002/cpu/include/elpa_openmp-2021.11.002/modules' -I'/public2/huan/cp2k202202/tools/toolchain/install/elpa-2021.11.002/cpu/include/elpa_openmp-2021.11.002/elpa' -I'/public2/huan/cp2k202202/tools/toolchain/install/scotch-6.0.0/include' -I'/public2/huan/cp2k202202/tools/toolchain/install/superlu_dist-6.1.0/include' -I'/public2/huan/cp2k202202/tools/toolchain/install/pexsi-1.2.0/include' -I'/public2/huan/cp2k202202/tools/toolchain/install/gsl-2.7/include' -I/public2/huan/cp2k202202/tools/toolchain/install/hdf5-1.12.0/include -I/public2/huan/cp2k202202/tools/toolchain/install/spglib-1.16.2/include -I'/public2/huan/cp2k202202/tools/toolchain/install/SpFFT-1.0.6/include' -I'/public2/huan/cp2k202202/tools/toolchain/install/SpLA-1.5.4/include/spla' -I/public2/huan/cp2k202202/tools/toolchain/install/sirius-7.3.1/include $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS)
  51. CXXFLAGS    = -O2 -fPIC -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native --std=c++11 $(DFLAGS) -Wno-deprecated-declarations
  52. #
  53. LDFLAGS     =  $(FCFLAGS) -Wl,--enable-new-dtags -L'/public2/huan/cp2k202202/tools/toolchain/install/openmpi-4.1.1/lib' -Wl,-rpath='/public2/huan/cp2k202202/tools/toolchain/install/openmpi-4.1.1/lib'  -L'/public2/huan/cp2k202202/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/lib' -L'/public2/huan/cp2k202202/tools/toolchain/install/libxc-5.2.3/lib' -Wl,-rpath='/public2/huan/cp2k202202/tools/toolchain/install/libxc-5.2.3/lib' -L'/public2/huan/cp2k202202/tools/toolchain/install/libxsmm-1.17/lib' -Wl,-rpath='/public2/huan/cp2k202202/tools/toolchain/install/libxsmm-1.17/lib' -L'/public2/huan/cp2k202202/tools/toolchain/install/COSMA-2.5.1/lib' -Wl,-rpath='/public2/huan/cp2k202202/tools/toolchain/install/COSMA-2.5.1/lib' -L'/public2/huan/cp2k202202/tools/toolchain/install/elpa-2021.11.002/cpu/lib' -Wl,-rpath='/public2/huan/cp2k202202/tools/toolchain/install/elpa-2021.11.002/cpu/lib' -L'/public2/huan/cp2k202202/tools/toolchain/install/scotch-6.0.0/lib' -Wl,-rpath='/public2/huan/cp2k202202/tools/toolchain/install/scotch-6.0.0/lib' -L'/public2/huan/cp2k202202/tools/toolchain/install/superlu_dist-6.1.0/lib' -Wl,-rpath='/public2/huan/cp2k202202/tools/toolchain/install/superlu_dist-6.1.0/lib' -L'/public2/huan/cp2k202202/tools/toolchain/install/pexsi-1.2.0/lib' -Wl,-rpath='/public2/huan/cp2k202202/tools/toolchain/install/pexsi-1.2.0/lib' -L'/public2/huan/cp2k202202/tools/toolchain/install/gsl-2.7/lib' -Wl,-rpath='/public2/huan/cp2k202202/tools/toolchain/install/gsl-2.7/lib' -L'/public2/huan/cp2k202202/tools/toolchain/install/plumed-2.8.0/lib' -Wl,-rpath='/public2/huan/cp2k202202/tools/toolchain/install/plumed-2.8.0/lib' -L'/public2/huan/cp2k202202/tools/toolchain/install/hdf5-1.12.0/lib' -Wl,-rpath='/public2/huan/cp2k202202/tools/toolchain/install/hdf5-1.12.0/lib' -L'/public2/huan/cp2k202202/tools/toolchain/install/spglib-1.16.2/lib' -Wl,-rpath='/public2/huan/cp2k202202/tools/toolchain/install/spglib-1.16.2/lib' -L'/public2/huan/cp2k202202/tools/toolchain/install/libvori-220621/lib' -Wl,-rpath='/public2/huan/cp2k202202/tools/toolchain/install/libvori-220621/lib' -L'/public2/huan/cp2k202202/tools/toolchain/install/SpFFT-1.0.6/lib' -Wl,-rpath='/public2/huan/cp2k202202/tools/toolchain/install/SpFFT-1.0.6/lib' -L'/public2/huan/cp2k202202/tools/toolchain/install/sirius-7.3.1/lib' -Wl,-rpath='/public2/huan/cp2k202202/tools/toolchain/install/sirius-7.3.1/lib'
  54. LIBS        = -lsirius  -lspla -lspfft -lsymspg -lhdf5 -lhdf5_hl -lz -lplumed -ldl -lstdc++ -lz -ldl -lgsl -lpexsi -lsuperlu_dist -lptscotchparmetis -lptscotch -lptscotcherr -lscotchmetis -lscotch -lscotcherr -lelpa_openmp -lcosma_prefixed_pxgemm -lcosma -lcosta  -lxsmmf -lxsmm -ldl -lpthread -lxcf03 -lxc -lint2   -lmpi  -L/public1/apps/intel/compilers_and_libraries_2018.1.163/linux/mkl/lib/intel64 -Wl,-rpath=/public1/apps/intel/compilers_and_libraries_2018.1.163/linux/mkl/lib/intel64 -lmkl_scalapack_lp64 -Wl,--start-group -lmkl_gf_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_openmpi_lp64 -Wl,--end-group -lpthread -lm -ldl -lvori -lstdc++ -lstdc++
  55. #
  56. FYPPFLAGS   = -n --line-marker-format=gfortran5
  57. -------------------------- Build-Tools -----------------------------------
  58. make[3]: warning: jobserver unavailable: using -j1.  Add `+' to parent make rule.
  59. =========== FC (psmp) ===========
  60. /public2/huan/cp2k202202/tools/toolchain/install/openmpi-4.1.1/bin/mpif90 --version
  61. GNU Fortran (GCC) 9.3.1 20200408 (Red Hat 9.3.1-2)
  62. Copyright (C) 2019 Free Software Foundation, Inc.
  63. This is free software; see the source for copying conditions.  There is NO
  64. warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.

  66. =========== CC (psmp) ===========
  67. /public2/huan/cp2k202202/tools/toolchain/install/openmpi-4.1.1/bin/mpicc --version
  68. gcc (GCC) 9.3.1 20200408 (Red Hat 9.3.1-2)
  69. Copyright (C) 2019 Free Software Foundation, Inc.
  70. This is free software; see the source for copying conditions.  There is NO
  71. warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.

  73. =========== AR (psmp) ===========
  74. ar V
  75. GNU ar version 2.32-16.el7
  76. Copyright (C) 2019 Free Software Foundation, Inc.
  77. This program is free software; you may redistribute it under the terms of
  78. the GNU General Public License version 3 or (at your option) any later version.
  79. This program has absolutely no warranty.

  81. ========== Make (psmp) ==========
  82. make --version
  83. GNU Make 3.82
  84. Built for x86_64-redhat-linux-gnu
  85. Copyright (C) 2010  Free Software Foundation, Inc.
  86. License GPLv3+: GNU GPL version 3 or later <http://gnu.org/licenses/gpl.html>
  87. This is free software: you are free to change and redistribute it.
  88. There is NO WARRANTY, to the extent permitted by law.

  90. ========= Python (psmp) =========
  91. /usr/bin/env python3 --version
  92. Python 3.8.7
  93. ----------------------- External Modules ---------------------------------
  94. make[3]: warning: jobserver unavailable: using -j1.  Add `+' to parent make rule.
  95. DBCSR Version: 2.3.0 (2022-06-26)
  96. ---------------------------- Modules -------------------------------------
  97. No Modulefiles Currently Loaded.
  98. *************************** Testing started ****************************
  99. --------------------------------------------------------------------------
  100. Primary job  terminated normally, but 1 process returned
  101. a non-zero exit code. Per user-direction, the job has been aborted.
  102. --------------------------------------------------------------------------
  103. --------------------------------------------------------------------------
  104. mpiexec noticed that process rank 1 with PID 0 on node master exited on signal 11 (Segmentation fault).
  105. --------------------------------------------------------------------------

  107. Could not parse feature flags.
  108. make[3]: *** [test] Error 1
  109. make[2]: *** [test] Error 2
  110. make[1]: *** [psmp] Error 2
  111. make: *** [test] Error 2
  112. [huan@master cp2k202202]$
  113. [huan@master cp2k202202]$
复制代码




用 H2O-32.inp 作为输入文件测试，也是如此报错

  1. --------------------------------------------------------------------------
  2. Primary job  terminated normally, but 1 process returned
  3. a non-zero exit code. Per user-direction, the job has been aborted.
  4. --------------------------------------------------------------------------
  5. --------------------------------------------------------------------------
  6. mpirun noticed that process rank 1 with PID 0 on node node05 exited on signal 11 (Segmentation fault).
  7. --------------------------------------------------------------------------
复制代码



不清楚原因是什么……


作者
Author: 冰释之川    时间: 2022-11-19 20:09
乐平 发表于 2022-11-19 17:43
怀着试一试的心情在 CentOS 7 系统（GCC 已经升级到 9.3.0）编译了 CP2K 2022.2。编译过程比以往 CP2K 8.1, ...
  1. source ~/softwares/gcc9/env.sh
  2. source /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/setup
  3. mpirun -np 4 cp2k.popt test.inp |tee test.out
复制代码


你是按照上面三行命令这么运行的吗？
作者
Author: ghifi37    时间: 2022-11-19 22:52
用singularity是不是更方便一点？
作者
Author: 乐平    时间: 2022-11-20 15:08
本帖最后由 乐平 于 2022-11-20 15:15 编辑
冰释之川 发表于 2022-11-19 20:09
你是按照上面三行命令这么运行的吗？

我不是第一次编译 CP2K 了……
不这样设置的话，ssmp 测试也不可能通过呀


我重新加上 --with-gcc=install 编译

  1. ./install_cp2k_toolchain.sh --math-mode=mkl --with-gcc=install --with-openmpi=install --with-pexsi=install --with-plumed=install
复制代码



编译过程依旧很顺利，比之前 CP2K-8.1, CP2K-9.1 都顺利
编译结束后立即测试

  1. make -j 16 ARCH=local VERSION=psmp test
复制代码


结果如下：


  1. ------------------------------- Timings --------------------------------
  2. Plot: name="timings", title="Timing Distribution", ylabel="time [s]"
  3. PlotPoint: name="100th_percentile", plot="timings", label="100th %ile", y=402.30, yerr=0.0
  4. PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=402.19, yerr=0.0
  5. PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=402.19, yerr=0.0
  6. PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=402.10, yerr=0.0
  7. PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=402.09, yerr=0.0
  8. PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=292.11, yerr=0.0

  10. ------------------------------- Summary --------------------------------
  11. Number of FAILED  tests 53
  12. Number of WRONG   tests 0
  13. Number of CORRECT tests 345
  14. Total number of   tests 398

  16. Summary: correct: 345 / 398; failed: 53; 288min
  17. Status: FAILED

  19. *************************** Testing ended ******************************
  20. make[3]: *** [test] Error 53
  21. make[2]: *** [test] Error 2
  22. make[1]: *** [psmp] Error 2
  23. make: *** [test] Error 2
  24. [huan[url=home.php?mod=space&uid=37877]@Master[/url] cp2k202202]$
复制代码


有一部分任务测试失败。

但是提交任务的时候遇到很奇怪的现象。

pbs 脚本设置如下：

  1. #!/bin/bash
  2. #PBS -N cp2k_H2O-32
  3. #PBS -l nodes=1:ppn=40
  4. #PBS -j n
  5. #PBS -e ${PBS_JOBNAME}.e
  6. #PBS -o ${PBS_JOBNAME}.o
  7. #PBS -q v5

  9. scl enable devtoolset-9 bash
  10. source /public1/apps/cp2k202202/tools/toolchain/install/setup

  12. cd $PBS_O_WORKDIR
  13. NP=`cat $PBS_NODEFILE|wc -l`

  15. EXEC=/public1/apps/cp2k202202/exe/local/cp2k.popt

  17. mpirun -np $NP -x OMP_NUM_THREADS=1 $EXEC -i H2O-32.inp -o H2O-32.out
复制代码


提交任务后，H2O-32.out 文件是空的，程序也会自动断掉。




但是，如果我直接登录到计算节点提交任务，则可以在 20 核的条件下运行，虽然会打印出一堆看不懂的内容……   -_____-！

  1. [huan@n8 H2O-32]$
  2. [huan@n8 H2O-32]$ ls
  3. H2O-32.inp
  4. [huan@n8 H2O-32]$
  5. [huan@n8 H2O-32]$
  6. [huan@n8 H2O-32]$ source /public1/apps/cp2k202202/tools/toolchain/install/setup
  7. [huan@n8 H2O-32]$
  8. [huan@n8 H2O-32]$ gcc -v
  9. Using built-in specs.
  10. COLLECT_GCC=gcc
  11. COLLECT_LTO_WRAPPER=/public1/apps/cp2k202202/tools/toolchain/install/gcc-12.1.0/libexec/gcc/x86_64-pc-linux-gnu/12.1.0/lto-wrapper
  12. Target: x86_64-pc-linux-gnu
  13. Configured with: /public1/apps/cp2k202202/tools/toolchain/build/gcc-12.1.0/configure --prefix=/public1/apps/cp2k202202/tools/toolchain/install/gcc-12.1.0 --libdir=/public1/apps/cp2k202202/tools/toolchain/install/gcc-12.1.0/lib --enable-languages=c,c++,fortran --disable-multilib --disable-bootstrap --enable-lto --enable-plugins
  14. Thread model: posix
  15. Supported LTO compression algorithms: zlib
  16. gcc version 12.1.0 (GCC)
  17. [huan@n8 H2O-32]$
  18. [huan@n8 H2O-32]$ which mpirun
  19. /public1/apps/cp2k202202/tools/toolchain/install/openmpi-4.1.1/bin/mpirun
  20. [huan@n8 H2O-32]$
  21. [huan@n8 H2O-32]$ mpirun -np 16 /public1/apps/cp2k202202/exe/local/cp2k.popt -i H2O-32.inp -o H2O-32.out
  22. [n8:246223] mca_base_component_repository_open: unable to open mca_plm_tm: libtorque.so.2: cannot open shared object file: No such file or directory (ignored)
  23. [n8:246223] mca_base_component_repository_open: unable to open mca_ras_tm: libtorque.so.2: cannot open shared object file: No such file or directory (ignored)
  24. --------------------------------------------------------------------------
  25. By default, for Open MPI 4.0 and later, infiniband ports on a device
  26. are not used by default.  The intent is to use UCX for these devices.
  27. You can override this policy by setting the btl_openib_allow_ib MCA parameter
  28. to true.

  30.   Local host:              n8
  31.   Local adapter:           hfi1_0
  32.   Local port:              1

  34. --------------------------------------------------------------------------
  35. --------------------------------------------------------------------------
  36. WARNING: There was an error initializing an OpenFabrics device.

  38.   Local host:   n8
  39.   Local device: hfi1_0
  40. --------------------------------------------------------------------------
  41. [n8:246223] [[25958,0],0] ORTE_ERROR_LOG: Data unpack would read past end of buffer in file util/show_help.c at line 501
  42. [n8:246223] 15 more processes have sent help message help-mpi-btl-openib.txt / ib port not selected
  43. [n8:246223] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
  44. [n8:246223] 14 more processes have sent help message help-mpi-btl-openib.txt / error in device init
  45. [huan@n8 H2O-32]$
  46. [huan@n8 H2O-32]$
  47. [huan@n8 H2O-32]$ ls -lhtr
  48. total 208K
  49. -rw-r--r-- 1 huan huan 5.8K Nov 20  2022 H2O-32.inp
  50. -rw-rw-r-- 1 huan huan 1.6K Nov 20  2022 H2O-32-1.ener
  51. -rw-rw-r-- 1 huan huan  68K Nov 20  2022 H2O-32-pos-1.xyz
  52. -rw-rw-r-- 1 huan huan  20K Nov 20  2022 H2O-32-1.restart
  53. -rw-rw-r-- 1 huan huan 107K Nov 20  2022 H2O-32.out
  54. [huan@n8 H2O-32]$
  55. [huan@n8 H2O-32]$
复制代码


可以看到，上面的 .out 文件有内容，不为空

  1. [huan@n8 H2O-32]$ tail -20 H2O-32.out
  2. qs_scf_post_efg                     11  6.9    0.000    0.000    0.000    0.000
  3. qs_scf_post_local_stress            11  8.9    0.000    0.000    0.000    0.000
  4. qs_scf_post_molopt                  11  6.9    0.000    0.000    0.000    0.000
  5. qs_scf_post_local_energy            11  8.9    0.000    0.000    0.000    0.000
  6. topology_constraint_pack             1  3.0    0.000    0.000    0.000    0.000
  7. external_c_potential                22  5.9    0.000    0.000    0.000    0.000
  8. qs_scf_post_epr                     11  6.9    0.000    0.000    0.000    0.000
  9. write_mos_molden                    11  8.9    0.000    0.000    0.000    0.000
  10. check_diag                          50 13.0    0.000    0.000    0.000    0.000
  11. topology_generate_molecule           1  4.0    0.000    0.000    0.000    0.000
  12. -------------------------------------------------------------------------------

  14. The number of warnings for this run is : 52

  16. -------------------------------------------------------------------------------
  17.   **** **** ******  **  PROGRAM ENDED AT                 2022-11-20 14:57:26.690
  18. ***** ** ***  *** **   PROGRAM RAN ON                                        n8
  19. **    ****   ******    PROGRAM RAN BY                                      huan
  20. ***** **    ** ** **   PROGRAM PROCESS ID                                436612
  21.   **** **  *******  **  PROGRAM STOPPED IN     /public2/huan/testcp2k/H2O-32
复制代码


用 40 核就无法正常运行

  1. --------------------------------------------------------------------------
  2. MPI_INIT has failed because at least one MPI process is unreachable
  3. from another.  This *usually* means that an underlying communication
  4. plugin -- such as a BTL or an MTL -- has either not loaded or not
  5. allowed itself to be used.  Your MPI job will now abort.

  7. You may wish to try to narrow down the problem;

  9. * Check the output of ompi_info to see which BTL/MTL plugins are
  10.    available.
  11. * Run your application with MPI_THREAD_SINGLE.
  12. * Set the MCA parameter btl_base_verbose to 100 (or mtl_base_verbose,
  13.    if using MTL-based communications) to see exactly which
  14.    communication plugins were considered and/or discarded.
  15. --------------------------------------------------------------------------
复制代码


可能是集群上开启了超线程的原因？ （疑惑的是，CP2K-7.1 的时代是可以用 40 核并行计算的。）
作者
Author: 乐平    时间: 2022-11-20 15:10
本帖最后由 乐平 于 2022-11-20 15:12 编辑
ghifi37 发表于 2022-11-19 22:52
用singularity是不是更方便一点？

emmmmmm……

如果您看过本论坛里 singularity 的超长帖子（docker-singularity方法安装可随意移植的cp2k - 第一性原理 (First Principle) - 计算化学公社 (keinsci.com)），我在里面有接近十层楼的讨论和回复，记录了我死活运行不起来的惨痛经历……
作者
Author: ghifi37    时间: 2022-11-20 18:35
乐平 发表于 2022-11-20 15:10
emmmmmm……

如果您看过本论坛里 singularity 的超长帖子（docker-singularity方法安装可随意移植的cp ...

的确有这样的问题，我也遇到过换了很多linux发行版，不同编译器，死活在某台或某类机器上跑不起来的事。后来猜测可能是host安装singularity时的环境问题导致运行不起来……那样的话，可能就得折腾host了。
作者
Author: 冰释之川    时间: 2022-11-21 08:38
本帖最后由 冰释之川 于 2022-11-21 08:41 编辑
乐平 发表于 2022-11-20 15:08
我不是第一次编译 CP2K 了……
不这样设置的话，ssmp 测试也不可能通过呀

有没有可能一部分测试任务不支持popt版本？另外，如果集群开了超线程，设置MPI并行数的话，还是得看物理核数，不要看逻辑核数
作者
Author: 乐平    时间: 2022-11-21 10:55
冰释之川 发表于 2022-11-21 08:38
有没有可能一部分测试任务不支持popt版本？另外，如果集群开了超线程，设置MPI并行数的话，还是得看物理 ...

谢谢回复！

刚刚用论坛里 http://bbs.keinsci.com/forum.php ... mp;page=3#pid227334 的脚本确认了，集群没有开超线程。

不太理解您说的“不支持 popt 版本”…… 按理说测试任务，也就是编译好 CP2K 之后立即运行

  1. make -j 16 ARCH=local VERSION=psmp test
复制代码


不至于所以的测试项都不支持吧……
作者
Author: 冰释之川    时间: 2022-11-21 11:35
乐平 发表于 2022-11-21 10:55
谢谢回复！

刚刚用论坛里 http://bbs.keinsci.com/forum.php?mod=viewthread&tid=32750&page=3#pid227 ...

Number of FAILED  tests 53
Number of WRONG   tests 0
Number of CORRECT tests 345
Total number of   tests 398

这里不是大多数测试pass了吗
作者
Author: 乐平    时间: 2022-11-21 19:29
冰释之川 发表于 2022-11-21 11:35
Number of FAILED  tests 53
Number of WRONG   tests 0
Number of CORRECT tests 345

抱歉，是我表达有问题。

从最终编译的结果来看，cp2k.popt 实际上就是 cp2k.psmp 的软连接（如下所示），按理说应该是一样的。

  1. -rwxr-xr-x 1 root root 2.1M Nov 20 10:43 graph.psmp
  2. -rwxr-xr-x 1 root root 119K Nov 20 10:44 memory_utilities_unittest.psmp
  3. -rwxr-xr-x 1 root root 3.5M Nov 20 10:44 parallel_rng_types_unittest.psmp
  4. -rwxr-xr-x 1 root root 1.1M Nov 20 10:44 dbm_miniapp.psmp
  5. -rwxr-xr-x 1 root root 8.9M Nov 20 10:44 dbt_tas_unittest.psmp
  6. -rwxr-xr-x 1 root root  11M Nov 20 10:44 dbt_unittest.psmp
  7. -rwxr-xr-x 1 root root 2.5M Nov 20 10:44 grid_miniapp.psmp
  8. -rwxr-xr-x 1 root root 2.5M Nov 20 10:44 grid_unittest.psmp
  9. -rwxr-xr-x 1 root root 981K Nov 20 10:50 dumpdcd.psmp
  10. -rwxr-xr-x 1 root root 929K Nov 20 10:50 xyz2dcd.psmp
  11. -rwxr-xr-x 1 root root 473M Nov 20 10:50 libcp2k_unittest.psmp
  12. -rwxr-xr-x 1 root root 473M Nov 20 10:50 cp2k.psmp
  13. lrwxrwxrwx 1 root root    9 Nov 20 10:50 cp2k_shell.psmp -> cp2k.psmp
  14. lrwxrwxrwx 1 root root    9 Nov 20 10:50 cp2k.popt -> cp2k.psmp
复制代码


不懂为什么测试可以运行，但是通过 pbs 脚本提交任务，或者直接登录集群提交任务，都会遇到用 40 核运行的无法正常计算的问题（计算节点是双路 CPU，每个 CPU 的物理核心 20 核，共 40 核。没有开超线程）。
作者
Author: Oxygen    时间: 2022-11-24 11:52
求助在离线安装gcc的时候报错（系统CentOS6.5）
  1. dest=../../host-x86_64-pc-linux-gnu/gcc/include/tmp$-unwind.h; \
  2.         cp unwind.h $dest; \
  3.         chmod a+r $dest; \
  4.         sh ../.././libgcc/../move-if-change $dest ../../host-x86_64-pc-linux-gnu/gcc/include/unwind.h
  5. forrtl: No such file or directory
  6. forrtl: severe (29): file not found, unit 1, file /backup/home/wsr/softpackge/gcc-7-source/gcc-7.1.0/x86_64-pc-linux-gnu/libgcc/sh.inp
  7. Image              PC                Routine            Line        Source            
  8. sh                 00000000009F8D1D  Unknown               Unknown  Unknown
  9. sh                 00000000009F7825  Unknown               Unknown  Unknown
  10. sh                 000000000099F0C0  Unknown               Unknown  Unknown
  11. sh                 000000000094904F  Unknown               Unknown  Unknown
  12. sh                 0000000000948882  Unknown               Unknown  Unknown
  13. sh                 000000000095969D  Unknown               Unknown  Unknown
  14. sh                 00000000004207A0  Unknown               Unknown  Unknown
  15. sh                 0000000000401F5C  Unknown               Unknown  Unknown
  16. sh                 0000000000A035F1  Unknown               Unknown  Unknown
  17. sh                 0000000000401E21  Unknown               Unknown  Unknown
  18. make[3]: *** [install-unwind_h-forbuild] Error 29
  19. make[3]: Leaving directory `/backup/home/wsr/softpackge/gcc-7-source/gcc-7.1.0/x86_64-pc-linux-gnu/libgcc'
复制代码



作者
Author: 冰释之川    时间: 2022-11-24 13:42
Oxygen 发表于 2022-11-24 11:52
求助在离线安装gcc的时候报错（系统CentOS6.5）

我提供的是gcc9.3啊，你这怎么是gcc7?
作者
Author: Oxygen    时间: 2022-11-24 16:15
冰释之川 发表于 2022-11-24 13:42
我提供的是gcc9.3啊，你这怎么是gcc7?

因为之前安装高版本的时候报过错，所以想着先试一下低版本的。刚才又试了9.3.0的安装，报了同样的错误：
  1. forrtl: No such file or directory
  2. forrtl: severe (29): file not found, unit 1, file /backup/home/wsr/softpackge/gcc-9.3.0/gcc-9.3.0/x86_64-pc-linux-gnu/libgcc/sh.inp
  3. Image              PC                Routine            Line        Source            
  4. sh                 00000000009F8D1D  Unknown               Unknown  Unknown
  5. sh                 00000000009F7825  Unknown               Unknown  Unknown
  6. sh                 000000000099F0C0  Unknown               Unknown  Unknown
  7. sh                 000000000094904F  Unknown               Unknown  Unknown
  8. sh                 0000000000948882  Unknown               Unknown  Unknown
  9. sh                 000000000095969D  Unknown               Unknown  Unknown
  10. sh                 00000000004207A0  Unknown               Unknown  Unknown
  11. sh                 0000000000401F5C  Unknown               Unknown  Unknown
  12. sh                 0000000000A035F1  Unknown               Unknown  Unknown
  13. sh                 0000000000401E21  Unknown               Unknown  Unknown
  14. make[3]: *** [install-unwind_h-forbuild] Error 29
复制代码


作者
Author: 冰释之川    时间: 2022-11-24 16:42
本帖最后由 冰释之川 于 2022-11-24 16:43 编辑
Oxygen 发表于 2022-11-24 16:15
因为之前安装高版本的时候报过错，所以想着先试一下低版本的。刚才又试了9.3.0的安装，报了同样的错 ...

你这报错信息太少了，贴全一点，我都看不出No such file or directory 是指啥目录
作者
Author: Oxygen    时间: 2022-11-24 17:01
冰释之川 发表于 2022-11-24 16:42
你这报错信息太少了，贴全一点，我都看不出No such file or directory 是指啥目录

好的,完整的报错信息如下：
  1. dest=../../host-x86_64-pc-linux-gnu/gcc/include/tmp$-unwind.h; \
  2.         cp unwind.h $dest; \
  3.         chmod a+r $dest; \
  4.         sh ../.././libgcc/../move-if-change $dest ../../host-x86_64-pc-linux-gnu/gcc/include/unwind.h
  5. forrtl: No such file or directory
  6. forrtl: severe (29): file not found, unit 1, file /backup/home/wsr/softpackge/gcc-9.3.0/gcc-9.3.0/x86_64-pc-linux-gnu/libgcc/sh.inp
  7. Image              PC                Routine            Line        Source            
  8. sh                 00000000009F8D1D  Unknown               Unknown  Unknown
  9. sh                 00000000009F7825  Unknown               Unknown  Unknown
  10. sh                 000000000099F0C0  Unknown               Unknown  Unknown
  11. sh                 000000000094904F  Unknown               Unknown  Unknown
  12. sh                 0000000000948882  Unknown               Unknown  Unknown
  13. sh                 000000000095969D  Unknown               Unknown  Unknown
  14. sh                 00000000004207A0  Unknown               Unknown  Unknown
  15. sh                 0000000000401F5C  Unknown               Unknown  Unknown
  16. sh                 0000000000A035F1  Unknown               Unknown  Unknown
  17. sh                 0000000000401E21  Unknown               Unknown  Unknown
  18. make[3]: *** [install-unwind_h-forbuild] Error 29
  19. make[3]: Leaving directory `/backup/home/wsr/softpackge/gcc-9.3.0/gcc-9.3.0/x86_64-pc-linux-gnu/libgcc'
  20. make[2]: *** [all-stage1-target-libgcc] Error 2
  21. make[2]: Leaving directory `/backup/home/wsr/softpackge/gcc-9.3.0/gcc-9.3.0'
  22. make[1]: *** [stage1-bubble] Error 2
  23. make[1]: Leaving directory `/backup/home/wsr/softpackge/gcc-9.3.0/gcc-9.3.0'
  24. make: *** [all] Error 2
  25. make[1]: Entering directory `/backup/home/wsr/softpackge/gcc-9.3.0/gcc-9.3.0'
  26. /bin/sh ./mkinstalldirs /backup/home/wsr/software/gcc-9.3.0//gcc-9.3.0 /backup/home/wsr/software/gcc-9.3.0//gcc-9.3.0
  27. mkdir -p -- /backup/home/wsr/software/gcc-9.3.0//gcc-9.3.0 /backup/home/wsr/software/gcc-9.3.0//gcc-9.3.0
  28. make[2]: Entering directory `/backup/home/wsr/softpackge/gcc-9.3.0/gcc-9.3.0/host-x86_64-pc-linux-gnu/fixincludes'
  29. make[2]: *** No rule to make target `install'.  Stop.
  30. make[2]: Leaving directory `/backup/home/wsr/softpackge/gcc-9.3.0/gcc-9.3.0/host-x86_64-pc-linux-gnu/fixincludes'
  31. make[1]: *** [install-fixincludes] Error 2
  32. make[1]: Leaving directory `/backup/home/wsr/softpackge/gcc-9.3.0/gcc-9.3.0'
  33. make: *** [install] Error 2
复制代码


作者
Author: 冰释之川    时间: 2022-11-26 14:50
Oxygen 发表于 2022-11-24 17:01
好的,完整的报错信息如下：

你是不是gcc-9.3.0.tar.gz没下载完整？感觉像是漏了文件。。。
作者
Author: 牧生    时间: 2022-11-26 15:12
如果装了rockylinux9，又嫌gcc太高的话，那么，是不是可以用该方法降级gcc呢？
作者
Author: 冰释之川    时间: 2022-11-26 15:14
牧生 发表于 2022-11-26 15:12
如果装了rockylinux9，又嫌gcc太高的话，那么，是不是可以用该方法降级gcc呢？

可以
作者
Author: han-    时间: 2022-11-26 15:40
冰释之川 发表于 2022-11-24 13:42
我提供的是gcc9.3啊，你这怎么是gcc7?

老师，我在进行二（3）的时候 显示没有权限 怎么办呢？
作者
Author: 冰释之川    时间: 2022-11-26 16:17
han- 发表于 2022-11-26 15:40
老师，我在进行二（3）的时候 显示没有权限 怎么办呢？

如果没可执行权限，给这个文件添加可执行权限： chmod +x  
作者
Author: han-    时间: 2022-11-26 16:32
冰释之川 发表于 2022-11-26 16:17
如果没可执行权限，给这个文件添加可执行权限： chmod +x

老师 我加上在之后出现了下面的报错（我下载的是centos8）:
WARNING: (./install_cp2k_toolchain.sh, line 332) No MPI installation detected (ignore this message in Cray Linux Environment or when MPI installation was requested).
Compiling with 4 processes.
==================== Finding GCC from system paths ====================
path to gcc is /usr/bin/gcc
ERROR: (./scripts/stage0/install_gcc.sh) Cannot find g++, please check if the package gcc is installed or in system search path
[root@localhost build]#

作者
Author: 冰释之川    时间: 2022-11-26 16:35
han- 发表于 2022-11-26 16:32
老师 我加上在之后出现了下面的报错（我下载的是centos8）:
WARNING: (./install_cp2k_toolchain.sh, li ...

系统里没装gcc，需要安装
作者
Author: 乐平    时间: 2022-11-26 17:04
乐平 发表于 2022-11-20 15:08
我不是第一次编译 CP2K 了……
不这样设置的话，ssmp 测试也不可能通过呀

又折腾了两天，发现更诡异的情况。

用相同的 PBS 脚本（当然，核心数和队列要修改），相同的输入文件，44 core 的节点能运行，40 core 的节点却一直报上一个帖子里的错……
作者
Author: han-    时间: 2022-11-26 17:10
冰释之川 发表于 2022-11-26 16:35
系统里没装gcc，需要安装

老师 我在激活gcc的时候一直显示 没有此文件，但是文件名称路径没问题呀
[root@localhost gcc_install]# source ~/softwares/gcc9/env.sh
bash: /root/softwares/gcc9/env.sh: 没有那个文件或目录
[root@localhost gcc_install]#
作者
Author: 冰释之川    时间: 2022-11-26 17:21
han- 发表于 2022-11-26 17:10
老师 我在激活gcc的时候一直显示 没有此文件，但是文件名称路径没问题呀
[root@localhost gcc_install]# ...

你都没装完gcc 9.3 当然没有这个文件咯
作者
Author: 冰释之川    时间: 2022-11-26 17:22
乐平 发表于 2022-11-26 17:04
又折腾了两天，发现更诡异的情况。

用相同的 PBS 脚本（当然，核心数和队列要修改），相同的输入文件 ...

估计是你们这边集群配置的问题，而且基本上和mpi相关的
作者
Author: han-    时间: 2022-11-26 17:27
冰释之川 发表于 2022-11-26 17:21
你都没装完gcc 9.3 当然没有这个文件咯

老师 我已经按步骤安装了gcc了呀，激活出现这个是因为安装出问题了吗
作者
Author: 冰释之川    时间: 2022-11-26 17:28
本帖最后由 冰释之川 于 2022-11-26 17:29 编辑
han- 发表于 2022-11-26 17:27
老师 我已经按步骤安装了gcc了呀，激活出现这个是因为安装出问题了吗

你都报错的，又没顺利成功装完咯 gcc --version  查看gcc版本
作者
Author: iuhgnor    时间: 2022-12-3 16:08
本帖最后由 iuhgnor 于 2022-12-3 16:09 编辑

根据GCC9.3.0安装包里的download_prerequisites文件，GCC9.3所需的工具包是以下四个，和install_online_gcc_9.3.0.sh脚本中的不太一样，请问这个有影响吗？
  1. gmp='gmp-6.1.0.tar.bz2'
  2. mpfr='mpfr-3.1.4.tar.bz2'
  3. mpc='mpc-1.0.3.tar.gz'
  4. isl='isl-0.18.tar.bz2'
复制代码
作者
Author: youyno    时间: 2022-12-9 10:13
2022版本安装成功过，但是跑起来之后不稳定，特别是跑AIMD，跑一会就SCF不收敛了，9.1更稳定一些。
作者
Author: 冰释之川    时间: 2022-12-9 10:42
iuhgnor 发表于 2022-12-3 16:08
根据GCC9.3.0安装包里的download_prerequisites文件，GCC9.3所需的工具包是以下四个，和instal ...

用install_online_gcc_9.3.0.sh脚本中的依赖包
作者
Author: LittlePupil    时间: 2023-1-7 17:23
请问这里为什么不直接用“with-gcc=install”？想选择其它版本的话修改“install_gcc.sh”脚本里的版本和sha256不行吗？
作者
Author: LittlePupil    时间: 2023-1-7 18:06
冰释之川 发表于 2022-11-12 18:46
或者直接注释掉脚本开头四行的下载链接，因为网盘里已经提供了四个依赖包

其实我说的是1楼碎碎念的部分
作者
Author: 冰释之川    时间: 2023-1-8 08:48
LittlePupil 发表于 2023-1-7 17:23
请问这里为什么不直接用“with-gcc=install”？想选择其它版本的话修改“install_gcc.sh”脚本里的版本和sh ...

你可以试试with-gcc=install 直接装gcc    (但愿不会出问题导致重装系统)
作者
Author: 牧生    时间: 2023-1-8 09:34
2023.1发布了    https://github.com/cp2k/cp2k/releases/

链接: https://pan.baidu.com/s/1AeihO4hcmWhZl6VxXy-Beg?pwd=ubrw 提取码: ubrw 复制这段内容后打开百度网盘手机App，操作更方便哦
作者
Author: LittlePupil    时间: 2023-1-9 18:27
弱弱地问一句，1楼装gcc9的脚本真的没问题吗？怎么组件刚装完就把整个文件夹给删了...
作者
Author: LittlePupil    时间: 2023-1-9 18:31
冰释之川 发表于 2023-1-8 08:48
你可以试试with-gcc=install 直接装gcc    (但愿不会出问题导致重装系统)

倒是没那么严重，不过elpa库编译不过去（试了默认的12.2.0和9.3.0），后面就没再试了。
记得9.1版本用“with-gcc=install”搭配Intelmpi+MKL也有这个毛病，而且加了“with-elpa=no”也只能编出psmp版本的，不过test基本都能通过。
作者
Author: learn-GAUSSIAN    时间: 2023-2-22 21:31
请问，我在Installing OpenMPI时，出现问题，错误显示如下：
ERROR: (./scripts/stage1/install_openmpi.sh) cannot find /home/luanni/software/cp2k-2022.2/tools/toolchain/install/openmpi-4.1.1/bin/mpicc, please check if the package openmpi has been installed correctly
这应该如何解决
作者
Author: 冰释之川    时间: 2023-2-23 08:44
learn-GAUSSIAN 发表于 2023-2-22 21:31
请问，我在Installing OpenMPI时，出现问题，错误显示如下：
ERROR: (./scripts/stage1/install_openmpi.s ...

看相应工具编译时的具体报错，在软件编译时对应的文件夹里有*.log记录
作者
Author: PESPES    时间: 2023-2-25 16:45
2023.1和2022.2的安装步骤是一样的么
作者
Author: wxsxjj    时间: 2023-2-25 17:31
PESPES 发表于 2023-2-25 16:45
2023.1和2022.2的安装步骤是一样的么

步骤一样，依赖的库版本不一样
作者
Author: wxhwbh    时间: 2023-2-26 19:08
测试了一下，如果系统同时有intel全家桶时，./install_cp2k_toolchain.sh这一步按楼主给的选项的话脚本不会用gcc编译而是尝试用intel编译器编译，可能会导致一些库编译失败。这时应该加上--with-gcc=system和--with-intel=no，脚本才会使用gcc去编译
作者
Author: LIEL    时间: 2023-2-28 21:00
wxhwbh 发表于 2023-2-26 19:08
测试了一下，如果系统同时有intel全家桶时，./install_cp2k_toolchain.sh这一步按楼主给的选项的话脚本不会 ...

您好，我的用脚本安装完以后，gcc和g++都没问题，但是gfortran却不行，按照您的建议在脚本里加了--with-gcc=system --with-intel=no（不知道加的对不对），gfortran还是没成功，想请教一下是哪出问题了。
ps：我在管理节点编译器的安装和CP2K的编译均没问题，但是一旦在计算节点运行CP2K就出现“cp2k.ssmp: error while loading shared libraries: libgfortran.so.5: cannot open shared object file: No such file or directory”的错误。
作者
Author: wxhwbh    时间: 2023-2-28 21:11
LIEL 发表于 2023-2-28 21:00
您好，我的用脚本安装完以后，gcc和g++都没问题，但是gfortran却不行，按照您的建议在脚本里加了--with-g ...

我没看懂你说的“gfortran没成功”是什么意思。如果你是按照楼主给的gcc安装步骤的话gfortran应该也一并安装的。后面编译没问题就是编译成功了。
你在计算节点运行失败是因为你没有加载gfortran的库文件，在你的计算脚本里加上source ~/softwares/gcc9/env.sh（改成你自己安装gcc的路径）再试试。
作者
Author: LIEL    时间: 2023-2-28 21:33
本帖最后由 LIEL 于 2023-2-28 22:57 编辑
wxhwbh 发表于 2023-2-28 21:11
我没看懂你说的“gfortran没成功”是什么意思。如果你是按照楼主给的gcc安装步骤的话gfortran应该也一并 ...

非常感谢您的回复，不好意思我没看清楚，按照楼主的方法，显示如图所示报错；然后我尝试单独安装几个依赖库，出现了“configure: error: No usable m4 in $PATH or /usr/5bin (see config.log for reasons)”这个错误，因为我没管理员权限，想请问是不是就是m4没装的问题呀。
作者
Author: redhead    时间: 2023-3-1 10:10
找到libgfortran.so.5的路径（例如"/usr/lib64/"），运行任务时加载该路径就行了。
作者
Author: yaoyuan0711    时间: 2023-3-10 11:24
cd /home/yaoyuan/software/cp2k-2022.2/exe/local; ln -sf cp2k.psmp cp2k_shell.psmp
cd /home/yaoyuan/software/cp2k-2022.2/exe/local; ln -sf cp2k.psmp cp2k.popt
make[3]: warning:  Clock skew detected.  Your build may be incomplete.
make[2]: warning:  Clock skew detected.  Your build may be incomplete.

请问大神，按照您的教程前面都顺利编译好了，到最后出现一个时钟偏移的报警，这是因为什么？
作者
Author: Zhangpc    时间: 2023-3-11 23:14
很奇怪，按楼主的一楼教程装好后有的计算节点能正常跑，有的不能跑（输出文件都是空的），不知道是咋回事...
作者
Author: yu_980630    时间: 2023-3-14 21:46
我在部署工具链的时候出现了图中的提示，其他的安装包都是正常安装，只有安装ELPA时有这种提示，没有像楼主那样正常结束的文字提示，请问后续还能编译cp2k吗，有没有什么影响？
作者
Author: hehuijie    时间: 2023-3-27 16:11
乐平 发表于 2022-11-19 17:43
怀着试一试的心情在 CentOS 7 系统（GCC 已经升级到 9.3.0）编译了 CP2K 2022.2。编译过程比以往 CP2K 8.1, ...

请问解决了嘛 我也遇到了同样的错误，安装库和编译都很顺利，但是psmp测试报错
*************************** Testing started ****************************
--------------------------------------------------------------------------
Primary job  terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpiexec noticed that process rank 1 with PID 0 on node master exited on signal 11 (Segmentation fault).
--------------------------------------------------------------------------

Could not parse feature flags.
make[3]: *** [test] Error 1
make[2]: *** [test] Error 2
make[1]: *** [psmp] Error 2
make: *** [test] Error 2
作者
Author: fineren    时间: 2023-4-9 15:28
请问各位，用toolchain安装2023.1的ptscotch的时候，显示cp:  cannot state './include/parmetis.h' no such file or directory
ERROR: (./scripts/stage5/install_ptscotch.sh, line 57) Non-zero exit code detected.
应该是没有安装ParMetis，按照github的提示：git clone https://github.com/KarypisLab/ParMETIS.git，显示下载成功，但是接下来应该如何安装该程序？
作者
Author: moritaichi    时间: 2023-4-20 18:40
楼主，我请教个问题哈。我的4个AIMD任务在自己编译的CP2K下都是可以正常跑的，没问题。我试了你这个编译方法，发现两个问题。第一是这四个MD任务统统会卡在第249步，我每个任务都跑了两三次，四个任务都跑过了，每次都是停在第249步，很奇怪。
第二就是不联网的话，就没法提交计算任务。楼主有什么头绪吗
作者
Author: 冰释之川    时间: 2023-4-21 06:25
fineren 发表于 2023-4-9 15:28
请问各位，用toolchain安装2023.1的ptscotch的时候，显示cp:  cannot state './include/parmetis.h' no suc ...

没装过这个插件 不太清楚。。
作者
Author: 冰释之川    时间: 2023-4-21 06:28
moritaichi 发表于 2023-4-20 18:40
楼主，我请教个问题哈。我的4个AIMD任务在自己编译的CP2K下都是可以正常跑的，没问题。我试了你这个编译方 ...

不联网没法提交计算是什么意思？什么报错信息？openmpi不需要联网，但是需要有网卡激活；你这计算到一半卡住的现象我没碰到过。这边建议如果自己的方法编译都可以正常跑，可以考虑用自己的方法来编译
作者
Author: 牧生    时间: 2023-4-21 08:06
冰释之川 发表于 2023-4-21 06:28
不联网没法提交计算是什么意思？什么报错信息？openmpi不需要联网，但是需要有网卡激活；你这计算到一半 ...

他说的应该是这种情况，第七楼可以解决
http://bbs.keinsci.com/thread-24539-1-1.html
作者
Author: moritaichi    时间: 2023-4-21 09:41
本帖最后由 moritaichi 于 2023-4-21 09:44 编辑
冰释之川 发表于 2023-4-21 06:28
不联网没法提交计算是什么意思？什么报错信息？openmpi不需要联网，但是需要有网卡激活；你这计算到一半 ...

谢谢楼主回复。不能联网的报错是这个，和楼下说的7楼那个一样No network interfaces were found for out-of-band communications。这个问题通过下面的方法重新编译已经解决了。
我推测是你的脚本中的MKL数学库可能有些冲突，就用你的编译套件和自己准备的MKL库重新编译了一次，这次4个同样的任务中，有3个可以正常计算了，还有一个会卡在131步，无论我尝试几次都会卡在这里（所有CPU都满载工作但是任务不继续进行）。
顺带补充一下，我的任务都是联用plumed的，这个每次算到131步就会这样，该有的Hill和colvar文件里打开也都是一片空白。
作者
Author: 冰释之川    时间: 2023-4-21 22:27
moritaichi 发表于 2023-4-21 09:41
谢谢楼主回复。不能联网的报错是这个，和楼下说的7楼那个一样No network interfaces were found for out- ...

脚本默认不装mkl库啊。。
作者
Author: qiushima    时间: 2023-4-26 00:39
问下就是我卡在安装libinit步骤，我等了2小时还在安装，这个是怎么回事呀
作者
Author: 冰释之川    时间: 2023-4-26 15:40
qiushima 发表于 2023-4-26 00:39
问下就是我卡在安装libinit步骤，我等了2小时还在安装，这个是怎么回事呀

没报错就等着
作者
Author: Weldingspock    时间: 2023-4-26 19:16
您好，我编译成功后跑您主楼里benchmarks/QS/H2O-32.inp的测试文件，最后电子步显示不收敛，报错信息我放到附件信息里了，能麻烦您看一下嘛
  1.   Total energy:                                              -550.51857735441945

  3. *** WARNING in qs_scf.F:598 :: SCF run NOT converged ***


  6. Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

  8. Backtrace for this error:

  10. Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

  12. Backtrace for this error:

  14. Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

  16. Backtrace for this error:

  18. Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

  20. Backtrace for this error:

  22. Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

  24. Backtrace for this error:

  26. Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

  28. Backtrace for this error:

  30. Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

  32. Backtrace for this error:

  34. Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

  36. Backtrace for this error:

  38. Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

  40. Backtrace for this error:

  42. Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

  44. Backtrace for this error:

  46. Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

  48. Backtrace for this error:

  50. Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

  52. Backtrace for this error:

  54. Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

  56. Backtrace for this error:

  58. Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

  60. Backtrace for this error:

  62. Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

  64. Backtrace for this error:

  66. Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

  68. Backtrace for this error:

  70. Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

  72. Backtrace for this error:

  74. Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

  76. Backtrace for this error:

  78. Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

  80. Backtrace for this error:

  82. Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

  84. Backtrace for this error:

  86. Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

  88. Backtrace for this error:

  90. Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

  92. Backtrace for this error:

  94. Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

  96. Backtrace for this error:

  98. Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

  100. Backtrace for this error:

  102. Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

  104. Backtrace for this error:

  106. Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

  108. Backtrace for this error:

  110. Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

  112. Backtrace for this error:

  114. Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

  116. Backtrace for this error:

  118. Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

  120. Backtrace for this error:

  122. Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

  124. Backtrace for this error:

  126. Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

  128. Backtrace for this error:

  130. Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

  132. Backtrace for this error:
  133. #0  0x14ef38b54d21 in ???
  134. #1  0x14ef38b53ef5 in ???
  135. #2  0x14ef3874808f in ???
  136.         at /build/glibc-SzIz7B/glibc-2.31/signal/../sysdeps/unix/sysv/linux/x86_64/sigaction.c:0
  137. #0  0x14fa394b5d21 in ???
  138. #1  0x14fa394b4ef5 in ???
  139. #2  0x14fa390a908f in ???
  140.         at /build/glibc-SzIz7B/glibc-2.31/signal/../sysdeps/unix/sysv/linux/x86_64/sigaction.c:0
  141. #3  0x14fa40c4bb1c in ompi_comm_invalid
  142.         at ../../../../ompi/communicator/communicator.h:341
  143. #4  0x14fa40c4bb1c in PMPI_Comm_size
  144.         at /home/polyucmp/data/cp2k/cp2k-2022.2/tools/toolchain/build/openmpi-4.1.1/ompi/mpi/c/profile/pcomm_size.c:53
  145. #5  0x14fa397875b9 in ???
  146. #6  0x14fa409ffb8b in ???
  147. #7  0x14fa40a64ef6 in ???
  148. #0  0x150df71d4d21 in ???
  149. #1  0x150df71d3ef5 in ???
  150. #2  0x150df6dc808f in ???
  151.         at /build/glibc-SzIz7B/glibc-2.31/signal/../sysdeps/unix/sysv/linux/x86_64/sigaction.c:0
  152. #3  0x150dfe96ab1c in ompi_comm_invalid
  153.         at ../../../../ompi/communicator/communicator.h:341
  154. #4  0x150dfe96ab1c in PMPI_Comm_size
  155.         at /home/polyucmp/data/cp2k/cp2k-2022.2/tools/toolchain/build/openmpi-4.1.1/ompi/mpi/c/profile/pcomm_size.c:53
  156. #5  0x150df74a65b9 in ???
  157. #6  0x150dfe71eb8b in ???
  158. #7  0x150dfe783ef6 in ???
  159. #0  0x14d177c99d21 in ???
  160. #1  0x14d177c98ef5 in ???
  161. #2  0x14d17788d08f in ???
  162.         at /build/glibc-SzIz7B/glibc-2.31/signal/../sysdeps/unix/sysv/linux/x86_64/sigaction.c:0
  163. #3  0x14d17f42fb1c in ompi_comm_invalid
  164.         at ../../../../ompi/communicator/communicator.h:341
  165. #4  0x14d17f42fb1c in PMPI_Comm_size
  166.         at /home/polyucmp/data/cp2k/cp2k-2022.2/tools/toolchain/build/openmpi-4.1.1/ompi/mpi/c/profile/pcomm_size.c:53
  167. #5  0x14d177f6b5b9 in ???
  168. #6  0x14d17f1e3b8b in ???
  169. #7  0x14d17f248ef6 in ???
  170. #0  0x151aac871d21 in ???
  171. #1  0x151aac870ef5 in ???
  172. #2  0x151aac46508f in ???
  173.         at /build/glibc-SzIz7B/glibc-2.31/signal/../sysdeps/unix/sysv/linux/x86_64/sigaction.c:0
  174. #3  0x151ab4007b1c in ompi_comm_invalid
  175.         at ../../../../ompi/communicator/communicator.h:341
  176. #4  0x151ab4007b1c in PMPI_Comm_size
  177.         at /home/polyucmp/data/cp2k/cp2k-2022.2/tools/toolchain/build/openmpi-4.1.1/ompi/mpi/c/profile/pcomm_size.c:53
  178. #5  0x151aacb435b9 in ???
  179. #0  0x145be18dfd21 in ???
  180. #1  0x145be18deef5 in ???
  181. #2  0x145be14d308f in ???
  182.         at /build/glibc-SzIz7B/glibc-2.31/signal/../sysdeps/unix/sysv/linux/x86_64/sigaction.c:0
  183. #3  0x145be9075b1c in ompi_comm_invalid
  184.         at ../../../../ompi/communicator/communicator.h:341
  185. #4  0x145be9075b1c in PMPI_Comm_size
  186.         at /home/polyucmp/data/cp2k/cp2k-2022.2/tools/toolchain/build/openmpi-4.1.1/ompi/mpi/c/profile/pcomm_size.c:53
  187. #5  0x145be1bb15b9 in ???
  188. #6  0x145be8e29b8b in ???
  189. #7  0x145be8e8eef6 in ???
  190. #0  0x1533392afd21 in ???
  191. #1  0x1533392aeef5 in ???
  192. #2  0x153338ea308f in ???
  193.         at /build/glibc-SzIz7B/glibc-2.31/signal/../sysdeps/unix/sysv/linux/x86_64/sigaction.c:0
  194. #3  0x153340a45b1c in ompi_comm_invalid
  195.         at ../../../../ompi/communicator/communicator.h:341
  196. #4  0x153340a45b1c in PMPI_Comm_size
  197.         at /home/polyucmp/data/cp2k/cp2k-2022.2/tools/toolchain/build/openmpi-4.1.1/ompi/mpi/c/profile/pcomm_size.c:53
  198. #5  0x1533395815b9 in ???
  199. #6  0x1533407f9b8b in ???
  200. #7  0x15334085eef6 in ???
  201. #0  0x14a250361d21 in ???
  202. #1  0x14a250360ef5 in ???
  203. #2  0x14a24ff5508f in ???
  204.         at /build/glibc-SzIz7B/glibc-2.31/signal/../sysdeps/unix/sysv/linux/x86_64/sigaction.c:0
  205. #3  0x14a257af7b1c in ompi_comm_invalid
  206.         at ../../../../ompi/communicator/communicator.h:341
  207. #4  0x14a257af7b1c in PMPI_Comm_size
  208.         at /home/polyucmp/data/cp2k/cp2k-2022.2/tools/toolchain/build/openmpi-4.1.1/ompi/mpi/c/profile/pcomm_size.c:53
  209. #5  0x14a2506335b9 in ???
  210. #6  0x14a2578abb8b in ???
  211. #7  0x14a257910ef6 in ???
  212. #0  0x146b25544d21 in ???
  213. #1  0x146b25543ef5 in ???
  214. #2  0x146b2513808f in ???
  215.         at /build/glibc-SzIz7B/glibc-2.31/signal/../sysdeps/unix/sysv/linux/x86_64/sigaction.c:0
  216. #3  0x146b2ccdab1c in ompi_comm_invalid
  217.         at ../../../../ompi/communicator/communicator.h:341
  218. #4  0x146b2ccdab1c in PMPI_Comm_size
  219.         at /home/polyucmp/data/cp2k/cp2k-2022.2/tools/toolchain/build/openmpi-4.1.1/ompi/mpi/c/profile/pcomm_size.c:53
  220. #5  0x146b258165b9 in ???
  221. #6  0x146b2ca8eb8b in ???
  222. #7  0x146b2caf3ef6 in ???
  223. #0  0x14fb34b55d21 in ???
  224. #1  0x14fb34b54ef5 in ???
  225. #2  0x14fb3474908f in ???
  226.         at /build/glibc-SzIz7B/glibc-2.31/signal/../sysdeps/unix/sysv/linux/x86_64/sigaction.c:0
  227. #3  0x14fb3c2ebb1c in ompi_comm_invalid
  228.         at ../../../../ompi/communicator/communicator.h:341
  229. #4  0x14fb3c2ebb1c in PMPI_Comm_size
  230.         at /home/polyucmp/data/cp2k/cp2k-2022.2/tools/toolchain/build/openmpi-4.1.1/ompi/mpi/c/profile/pcomm_size.c:53
  231. #5  0x14fb34e275b9 in ???
  232. #6  0x14fb3c09fb8b in ???
  233. #7  0x14fb3c104ef6 in ???
  234. #8  0x55b89e46120c in cosma_pdgemm
  235. #0  0x147ba1b7dd21 in ???
  236. #1  0x147ba1b7cef5 in ???
  237. #2  0x147ba177108f in ???
  238.         at /build/glibc-SzIz7B/glibc-2.31/signal/../sysdeps/unix/sysv/linux/x86_64/sigaction.c:0
  239. #3  0x147ba9313b1c in ompi_comm_invalid
  240.         at ../../../../ompi/communicator/communicator.h:341
  241. #4  0x147ba9313b1c in PMPI_Comm_size
  242.         at /home/polyucmp/data/cp2k/cp2k-2022.2/tools/toolchain/build/openmpi-4.1.1/ompi/mpi/c/profile/pcomm_size.c:53
  243. #5  0x147ba1e4f5b9 in ???
  244. #6  0x147ba90c7b8b in ???
  245. #7  0x147ba912cef6 in ???
  246. #8  0x55cd237fb20c in cosma_pdgemm
  247.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:209
  248. #0  0x152b1b330d21 in ???
  249. #1  0x152b1b32fef5 in ???
  250. #2  0x152b1af2408f in ???
  251.         at /build/glibc-SzIz7B/glibc-2.31/signal/../sysdeps/unix/sysv/linux/x86_64/sigaction.c:0
  252. #3  0x152b22ac6b1c in ompi_comm_invalid
  253.         at ../../../../ompi/communicator/communicator.h:341
  254. #4  0x152b22ac6b1c in PMPI_Comm_size
  255.         at /home/polyucmp/data/cp2k/cp2k-2022.2/tools/toolchain/build/openmpi-4.1.1/ompi/mpi/c/profile/pcomm_size.c:53
  256. #5  0x152b1b6025b9 in ???
  257. #6  0x152b2287ab8b in ???
  258. #7  0x152b228dfef6 in ???
  259. #0  0x152990a7cd21 in ???
  260. #1  0x152990a7bef5 in ???
  261. #2  0x15299067008f in ???
  262.         at /build/glibc-SzIz7B/glibc-2.31/signal/../sysdeps/unix/sysv/linux/x86_64/sigaction.c:0
  263. #3  0x152998212b1c in ompi_comm_invalid
  264.         at ../../../../ompi/communicator/communicator.h:341
  265. #4  0x152998212b1c in PMPI_Comm_size
  266.         at /home/polyucmp/data/cp2k/cp2k-2022.2/tools/toolchain/build/openmpi-4.1.1/ompi/mpi/c/profile/pcomm_size.c:53
  267. #5  0x152990d4e5b9 in ???
  268. #6  0x152997fc6b8b in ???
  269. #7  0x15299802bef6 in ???
  270. #0  0x1527298a4d21 in ???
  271. #1  0x1527298a3ef5 in ???
  272. #2  0x15272949808f in ???
  273.         at /build/glibc-SzIz7B/glibc-2.31/signal/../sysdeps/unix/sysv/linux/x86_64/sigaction.c:0
  274. #3  0x15273103ab1c in ompi_comm_invalid
  275.         at ../../../../ompi/communicator/communicator.h:341
  276. #4  0x15273103ab1c in PMPI_Comm_size
  277.         at /home/polyucmp/data/cp2k/cp2k-2022.2/tools/toolchain/build/openmpi-4.1.1/ompi/mpi/c/profile/pcomm_size.c:53
  278. #5  0x152729b765b9 in ???
  279. #6  0x152730deeb8b in ???
  280. #7  0x152730e53ef6 in ???
  281. #0  0x1505bebd2d21 in ???
  282. #1  0x1505bebd1ef5 in ???
  283. #2  0x1505be7c608f in ???
  284.         at /build/glibc-SzIz7B/glibc-2.31/signal/../sysdeps/unix/sysv/linux/x86_64/sigaction.c:0
  285. #3  0x1505c6368b1c in ompi_comm_invalid
  286.         at ../../../../ompi/communicator/communicator.h:341
  287. #4  0x1505c6368b1c in PMPI_Comm_size
  288.         at /home/polyucmp/data/cp2k/cp2k-2022.2/tools/toolchain/build/openmpi-4.1.1/ompi/mpi/c/profile/pcomm_size.c:53
  289. #5  0x1505beea45b9 in ???
  290. #6  0x1505c611cb8b in ???
  291. #7  0x1505c6181ef6 in ???
  292. #8  0x56332a1e620c in cosma_pdgemm
  293.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:209
  294. #9  0x56332a1e620c in __cp_gemm_interface_MOD_cp_gemm
  295. #0  0x153dcec1ad21 in ???
  296. #1  0x153dcec19ef5 in ???
  297. #2  0x153dce80e08f in ???
  298.         at /build/glibc-SzIz7B/glibc-2.31/signal/../sysdeps/unix/sysv/linux/x86_64/sigaction.c:0
  299. #3  0x153dd63b0b1c in ompi_comm_invalid
  300.         at ../../../../ompi/communicator/communicator.h:341
  301. #4  0x153dd63b0b1c in PMPI_Comm_size
  302.         at /home/polyucmp/data/cp2k/cp2k-2022.2/tools/toolchain/build/openmpi-4.1.1/ompi/mpi/c/profile/pcomm_size.c:53
  303. #5  0x153dceeec5b9 in ???
  304. #6  0x153dd6164b8b in ???
  305. #7  0x153dd61c9ef6 in ???
  306. #3  0x14ef402eab1c in ompi_comm_invalid
  307.         at ../../../../ompi/communicator/communicator.h:341
  308. #4  0x14ef402eab1c in PMPI_Comm_size
  309.         at /home/polyucmp/data/cp2k/cp2k-2022.2/tools/toolchain/build/openmpi-4.1.1/ompi/mpi/c/profile/pcomm_size.c:53
  310. #5  0x14ef38e265b9 in ???
  311. #6  0x14ef4009eb8b in ???
  312. #7  0x14ef40103ef6 in ???
  313. #8  0x56121ed4f20c in cosma_pdgemm
  314.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:209
  315. #9  0x56121ed4f20c in __cp_gemm_interface_MOD_cp_gemm
  316.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:99
  317. #8  0x556db63b020c in cosma_pdgemm
  318.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:209
  319. #9  0x556db63b020c in __cp_gemm_interface_MOD_cp_gemm
  320.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:99
  321. #8  0x55d02c9d420c in cosma_pdgemm
  322.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:209
  323. #9  0x55d02c9d420c in __cp_gemm_interface_MOD_cp_gemm
  324.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:99
  325. #8  0x558e36f0f20c in cosma_pdgemm
  326.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:209
  327. #9  0x558e36f0f20c in __cp_gemm_interface_MOD_cp_gemm
  328.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:99
  329. #6  0x151ab3dbbb8b in ???
  330. #7  0x151ab3e20ef6 in ???
  331. #8  0x55c17a28120c in cosma_pdgemm
  332.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:209
  333. #9  0x55c17a28120c in __cp_gemm_interface_MOD_cp_gemm
  334.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:99
  335. #8  0x55afc281e20c in cosma_pdgemm
  336.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:209
  337. #9  0x55afc281e20c in __cp_gemm_interface_MOD_cp_gemm
  338.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:99
  339. #8  0x55a2c428920c in cosma_pdgemm
  340.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:209
  341. #9  0x55a2c428920c in __cp_gemm_interface_MOD_cp_gemm
  342.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:99
  343. #8  0x56294ad0920c in cosma_pdgemm
  344.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:209
  345. #9  0x56294ad0920c in __cp_gemm_interface_MOD_cp_gemm
  346.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:99
  347. #8  0x55b9022e320c in cosma_pdgemm
  348.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:209
  349. #9  0x55b9022e320c in __cp_gemm_interface_MOD_cp_gemm
  350.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:99
  351.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:209
  352. #9  0x55b89e46120c in __cp_gemm_interface_MOD_cp_gemm
  353.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:99
  354. #9  0x55cd237fb20c in __cp_gemm_interface_MOD_cp_gemm
  355.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:99
  356. #8  0x55738ede120c in cosma_pdgemm
  357.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:209
  358. #9  0x55738ede120c in __cp_gemm_interface_MOD_cp_gemm
  359.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:99
  360. #8  0x5596324c220c in cosma_pdgemm
  361.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:209
  362. #9  0x5596324c220c in __cp_gemm_interface_MOD_cp_gemm
  363.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:99
  364. #8  0x557c626ef20c in cosma_pdgemm
  365.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:209
  366. #9  0x557c626ef20c in __cp_gemm_interface_MOD_cp_gemm
  367.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:99
  368.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:99
  369. #10  0x56332a6eef1e in __qs_density_matrices_MOD_calculate_w_matrix_ot
  370.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_density_matrices.F:270
  371. #8  0x56168720c20c in cosma_pdgemm
  372.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:209
  373. #9  0x56168720c20c in __cp_gemm_interface_MOD_cp_gemm
  374.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:99
  375. #10  0x561687714f1e in __qs_density_matrices_MOD_calculate_w_matrix_ot
  376.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_density_matrices.F:270
  377. #10  0x56121f257f1e in __qs_density_matrices_MOD_calculate_w_matrix_ot
  378.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_density_matrices.F:270
  379. #10  0x556db68b8f1e in __qs_density_matrices_MOD_calculate_w_matrix_ot
  380.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_density_matrices.F:270
  381. #10  0x55d02cedcf1e in __qs_density_matrices_MOD_calculate_w_matrix_ot
  382.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_density_matrices.F:270
  383. #10  0x558e37417f1e in __qs_density_matrices_MOD_calculate_w_matrix_ot
  384.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_density_matrices.F:270
  385. #10  0x55c17a789f1e in __qs_density_matrices_MOD_calculate_w_matrix_ot
  386.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_density_matrices.F:270
  387. #10  0x55afc2d26f1e in __qs_density_matrices_MOD_calculate_w_matrix_ot
  388.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_density_matrices.F:270
  389. #10  0x55a2c4791f1e in __qs_density_matrices_MOD_calculate_w_matrix_ot
  390.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_density_matrices.F:270
  391. #10  0x56294b211f1e in __qs_density_matrices_MOD_calculate_w_matrix_ot
  392.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_density_matrices.F:270
  393. #10  0x55b9027ebf1e in __qs_density_matrices_MOD_calculate_w_matrix_ot
  394.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_density_matrices.F:270
  395. #10  0x55b89e969f1e in __qs_density_matrices_MOD_calculate_w_matrix_ot
  396.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_density_matrices.F:270
  397. #10  0x55cd23d03f1e in __qs_density_matrices_MOD_calculate_w_matrix_ot
  398.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_density_matrices.F:270
  399. #10  0x55738f2e9f1e in __qs_density_matrices_MOD_calculate_w_matrix_ot
  400.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_density_matrices.F:270
  401. #10  0x5596329caf1e in __qs_density_matrices_MOD_calculate_w_matrix_ot
  402.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_density_matrices.F:270
  403. #10  0x557c62bf7f1e in __qs_density_matrices_MOD_calculate_w_matrix_ot
  404.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_density_matrices.F:270
  405. #11  0x56332afd4303 in __qs_energy_utils_MOD_qs_energies_compute_matrix_w
  406.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy_utils.F:186
  407. #11  0x561687ffa303 in __qs_energy_utils_MOD_qs_energies_compute_matrix_w
  408.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy_utils.F:186
  409. #11  0x556db719e303 in __qs_energy_utils_MOD_qs_energies_compute_matrix_w
  410.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy_utils.F:186
  411. #11  0x55d02d7c2303 in __qs_energy_utils_MOD_qs_energies_compute_matrix_w
  412.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy_utils.F:186
  413. #11  0x558e37cfd303 in __qs_energy_utils_MOD_qs_energies_compute_matrix_w
  414.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy_utils.F:186
  415. #11  0x55afc360c303 in __qs_energy_utils_MOD_qs_energies_compute_matrix_w
  416.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy_utils.F:186
  417. #11  0x55a2c5077303 in __qs_energy_utils_MOD_qs_energies_compute_matrix_w
  418.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy_utils.F:186
  419. #11  0x56294baf7303 in __qs_energy_utils_MOD_qs_energies_compute_matrix_w
  420.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy_utils.F:186
  421. #11  0x55b9030d1303 in __qs_energy_utils_MOD_qs_energies_compute_matrix_w
  422.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy_utils.F:186
  423. #11  0x55b89f24f303 in __qs_energy_utils_MOD_qs_energies_compute_matrix_w
  424.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy_utils.F:186
  425. #11  0x55cd245e9303 in __qs_energy_utils_MOD_qs_energies_compute_matrix_w
  426.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy_utils.F:186
  427. #11  0x55738fbcf303 in __qs_energy_utils_MOD_qs_energies_compute_matrix_w
  428.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy_utils.F:186
  429. #11  0x5596332b0303 in __qs_energy_utils_MOD_qs_energies_compute_matrix_w
  430.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy_utils.F:186
  431. #11  0x557c634dd303 in __qs_energy_utils_MOD_qs_energies_compute_matrix_w
  432.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy_utils.F:186
  433. #11  0x56121fb3d303 in __qs_energy_utils_MOD_qs_energies_compute_matrix_w
  434.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy_utils.F:186
  435. #11  0x55c17b06f303 in __qs_energy_utils_MOD_qs_energies_compute_matrix_w
  436.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy_utils.F:186
  437. #12  0x56332a6d8157 in __qs_energy_MOD_qs_energies
  438.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy.F:106
  439. #12  0x556db68a2157 in __qs_energy_MOD_qs_energies
  440.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy.F:106
  441. #12  0x55d02cec6157 in __qs_energy_MOD_qs_energies
  442.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy.F:106
  443. #12  0x558e37401157 in __qs_energy_MOD_qs_energies
  444.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy.F:106
  445. #12  0x55afc2d10157 in __qs_energy_MOD_qs_energies
  446.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy.F:106
  447. #12  0x56294b1fb157 in __qs_energy_MOD_qs_energies
  448.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy.F:106
  449. #12  0x55b89e953157 in __qs_energy_MOD_qs_energies
  450.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy.F:106
  451. #12  0x55cd23ced157 in __qs_energy_MOD_qs_energies
  452.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy.F:106
  453. #12  0x5596329b4157 in __qs_energy_MOD_qs_energies
  454.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy.F:106
  455. #12  0x55c17a773157 in __qs_energy_MOD_qs_energies
  456.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy.F:106
  457. #12  0x557c62be1157 in __qs_energy_MOD_qs_energies
  458.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy.F:106
  459. #12  0x5616876fe157 in __qs_energy_MOD_qs_energies
  460.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy.F:106
  461. #12  0x56121f241157 in __qs_energy_MOD_qs_energies
  462.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy.F:106
  463. #12  0x55a2c477b157 in __qs_energy_MOD_qs_energies
  464.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy.F:106
  465. #12  0x55b9027d5157 in __qs_energy_MOD_qs_energies
  466.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy.F:106
  467. #12  0x55738f2d3157 in __qs_energy_MOD_qs_energies
  468.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy.F:106
  469. #0  0x14835ce35d21 in ???
  470. #1  0x14835ce34ef5 in ???
  471. #0  0x14932366bd21 in ???
  472. #1  0x14932366aef5 in ???
  473. #0  0x151bf83d7d21 in ???
  474. #1  0x151bf83d6ef5 in ???
  475. #0  0x14f2d1ea2d21 in ???
  476. #1  0x14f2d1ea1ef5 in ???
  477. #0  0x15484aa8dd21 in ???
  478. #1  0x15484aa8cef5 in ???
  479. #0  0x1462ccfc9d21 in ???
  480. #1  0x1462ccfc8ef5 in ???
  481. #0  0x14fe2a335d21 in ???
  482. #1  0x14fe2a334ef5 in ???
  483. #0  0x150949000d21 in ???
  484. #1  0x150948fffef5 in ???
  485. #2  0x150948bf408f in ???
  486.         at /build/glibc-SzIz7B/glibc-2.31/signal/../sysdeps/unix/sysv/linux/x86_64/sigaction.c:0
  487. #2  0x14835ca2908f in ???
  488.         at /build/glibc-SzIz7B/glibc-2.31/signal/../sysdeps/unix/sysv/linux/x86_64/sigaction.c:0
  489. #2  0x151bf7fcb08f in ???
  490.         at /build/glibc-SzIz7B/glibc-2.31/signal/../sysdeps/unix/sysv/linux/x86_64/sigaction.c:0
  491. #0  0x14aa72d28d21 in ???
  492. #1  0x14aa72d27ef5 in ???
  493. #2  0x14aa7291c08f in ???
  494.         at /build/glibc-SzIz7B/glibc-2.31/signal/../sysdeps/unix/sysv/linux/x86_64/sigaction.c:0
  495. #2  0x14f2d1a9608f in ???
  496.         at /build/glibc-SzIz7B/glibc-2.31/signal/../sysdeps/unix/sysv/linux/x86_64/sigaction.c:0
  497. #2  0x14932325f08f in ???
  498.         at /build/glibc-SzIz7B/glibc-2.31/signal/../sysdeps/unix/sysv/linux/x86_64/sigaction.c:0
  499. #2  0x15484a68108f in ???
  500.         at /build/glibc-SzIz7B/glibc-2.31/signal/../sysdeps/unix/sysv/linux/x86_64/sigaction.c:0
  501. #0  0x14735a72cd21 in ???
  502. #1  0x14735a72bef5 in ???
  503. #0  0x145e06bfdd21 in ???
  504. #1  0x145e06bfcef5 in ???
  505. #2  0x145e067f108f in ???
  506.         at /build/glibc-SzIz7B/glibc-2.31/signal/../sysdeps/unix/sysv/linux/x86_64/sigaction.c:0
  507. #0  0x14f79e48fd21 in ???
  508. #1  0x14f79e48eef5 in ???
  509. #2  0x14f79e08308f in ???
  510.         at /build/glibc-SzIz7B/glibc-2.31/signal/../sysdeps/unix/sysv/linux/x86_64/sigaction.c:0
  511. #0  0x153d2f12ed21 in ???
  512. #1  0x153d2f12def5 in ???
  513. #2  0x153d2ed2208f in ???
  514.         at /build/glibc-SzIz7B/glibc-2.31/signal/../sysdeps/unix/sysv/linux/x86_64/sigaction.c:0
  515. #2  0x1462ccbbd08f in ???
  516.         at /build/glibc-SzIz7B/glibc-2.31/signal/../sysdeps/unix/sysv/linux/x86_64/sigaction.c:0
  517. #0  0x1500ab36ed21 in ???
  518. #1  0x1500ab36def5 in ???
  519. #2  0x1500aaf6208f in ???
  520.         at /build/glibc-SzIz7B/glibc-2.31/signal/../sysdeps/unix/sysv/linux/x86_64/sigaction.c:0
  521. #0  0x153362c42d21 in ???
  522. #1  0x153362c41ef5 in ???
  523. #2  0x15336283608f in ???
  524.         at /build/glibc-SzIz7B/glibc-2.31/signal/../sysdeps/unix/sysv/linux/x86_64/sigaction.c:0
  525. #0  0x14e8c0bf4d21 in ???
  526. #1  0x14e8c0bf3ef5 in ???
  527. #2  0x14e8c07e808f in ???
  528.         at /build/glibc-SzIz7B/glibc-2.31/signal/../sysdeps/unix/sysv/linux/x86_64/sigaction.c:0
  529. #2  0x14fe29f2908f in ???
  530.         at /build/glibc-SzIz7B/glibc-2.31/signal/../sysdeps/unix/sysv/linux/x86_64/sigaction.c:0
  531. #3  0x1483645cbb1c in ompi_comm_invalid
  532.         at ../../../../ompi/communicator/communicator.h:341
  533. #4  0x1483645cbb1c in PMPI_Comm_size
  534.         at /home/polyucmp/data/cp2k/cp2k-2022.2/tools/toolchain/build/openmpi-4.1.1/ompi/mpi/c/profile/pcomm_size.c:53
  535. #5  0x14835d1075b9 in ???
  536. #6  0x14836437fb8b in ???
  537. #7  0x1483643e4ef6 in ???
  538. #3  0x151bffb6db1c in ompi_comm_invalid
  539.         at ../../../../ompi/communicator/communicator.h:341
  540. #4  0x151bffb6db1c in PMPI_Comm_size
  541.         at /home/polyucmp/data/cp2k/cp2k-2022.2/tools/toolchain/build/openmpi-4.1.1/ompi/mpi/c/profile/pcomm_size.c:53
  542. #5  0x151bf86a95b9 in ???
  543. #6  0x151bff921b8b in ???
  544. #7  0x151bff986ef6 in ???
  545. #3  0x14f2d9638b1c in ompi_comm_invalid
  546.         at ../../../../ompi/communicator/communicator.h:341
  547. #4  0x14f2d9638b1c in PMPI_Comm_size
  548.         at /home/polyucmp/data/cp2k/cp2k-2022.2/tools/toolchain/build/openmpi-4.1.1/ompi/mpi/c/profile/pcomm_size.c:53
  549. #5  0x14f2d21745b9 in ???
  550. #6  0x14f2d93ecb8b in ???
  551. #7  0x14f2d9451ef6 in ???
  552. #3  0x14932ae01b1c in ompi_comm_invalid
  553.         at ../../../../ompi/communicator/communicator.h:341
  554. #4  0x14932ae01b1c in PMPI_Comm_size
  555.         at /home/polyucmp/data/cp2k/cp2k-2022.2/tools/toolchain/build/openmpi-4.1.1/ompi/mpi/c/profile/pcomm_size.c:53
  556. #5  0x14932393d5b9 in ???
  557. #6  0x14932abb5b8b in ???
  558. #7  0x14932ac1aef6 in ???
  559. #2  0x14735a32008f in ???
  560.         at /build/glibc-SzIz7B/glibc-2.31/signal/../sysdeps/unix/sysv/linux/x86_64/sigaction.c:0
  561. #3  0x1462d475fb1c in ompi_comm_invalid
  562.         at ../../../../ompi/communicator/communicator.h:341
  563. #4  0x1462d475fb1c in PMPI_Comm_size
  564.         at /home/polyucmp/data/cp2k/cp2k-2022.2/tools/toolchain/build/openmpi-4.1.1/ompi/mpi/c/profile/pcomm_size.c:53
  565. #5  0x1462cd29b5b9 in ???
  566. #6  0x1462d4513b8b in ???
  567. #7  0x1462d4578ef6 in ???
  568. #3  0x14fe31acbb1c in ompi_comm_invalid
  569.         at ../../../../ompi/communicator/communicator.h:341
  570. #4  0x14fe31acbb1c in PMPI_Comm_size
  571.         at /home/polyucmp/data/cp2k/cp2k-2022.2/tools/toolchain/build/openmpi-4.1.1/ompi/mpi/c/profile/pcomm_size.c:53
  572. #5  0x14fe2a6075b9 in ???
  573. #6  0x14fe3187fb8b in ???
  574. #7  0x14fe318e4ef6 in ???
  575. #8  0x563bf31eb20c in cosma_pdgemm
  576.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:209
  577. #9  0x563bf31eb20c in __cp_gemm_interface_MOD_cp_gemm
  578.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:99
  579. #10  0x563bf36f3f1e in __qs_density_matrices_MOD_calculate_w_matrix_ot
  580.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_density_matrices.F:270
  581. #3  0x14e8c838ab1c in ompi_comm_invalid
  582.         at ../../../../ompi/communicator/communicator.h:341
  583. #4  0x14e8c838ab1c in PMPI_Comm_size
  584.         at /home/polyucmp/data/cp2k/cp2k-2022.2/tools/toolchain/build/openmpi-4.1.1/ompi/mpi/c/profile/pcomm_size.c:53
  585. #5  0x14e8c0ec65b9 in ???
  586. #6  0x14e8c813eb8b in ???
  587. #7  0x14e8c81a3ef6 in ???
  588. #8  0x56163e1ea20c in cosma_pdgemm
  589.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:209
  590. #9  0x56163e1ea20c in __cp_gemm_interface_MOD_cp_gemm
  591.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:99
  592. #10  0x56163e6f2f1e in __qs_density_matrices_MOD_calculate_w_matrix_ot
  593.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_density_matrices.F:270
  594. #3  0x150950796b1c in ompi_comm_invalid
  595.         at ../../../../ompi/communicator/communicator.h:341
  596. #4  0x150950796b1c in PMPI_Comm_size
  597.         at /home/polyucmp/data/cp2k/cp2k-2022.2/tools/toolchain/build/openmpi-4.1.1/ompi/mpi/c/profile/pcomm_size.c:53
  598. #5  0x1509492d25b9 in ???
  599. #6  0x15095054ab8b in ???
  600. #7  0x1509505afef6 in ???
  601. #8  0x5646d1f9120c in cosma_pdgemm
  602.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:209
  603. #9  0x5646d1f9120c in __cp_gemm_interface_MOD_cp_gemm
  604.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:99
  605. #10  0x5646d2499f1e in __qs_density_matrices_MOD_calculate_w_matrix_ot
  606.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_density_matrices.F:270
  607. #8  0x556fde6af20c in cosma_pdgemm
  608.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:209
  609. #9  0x556fde6af20c in __cp_gemm_interface_MOD_cp_gemm
  610.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:99
  611. #10  0x556fdebb7f1e in __qs_density_matrices_MOD_calculate_w_matrix_ot
  612.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_density_matrices.F:270
  613. #8  0x5558bfeea20c in cosma_pdgemm
  614.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:209
  615. #9  0x5558bfeea20c in __cp_gemm_interface_MOD_cp_gemm
  616.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:99
  617. #10  0x5558c03f2f1e in __qs_density_matrices_MOD_calculate_w_matrix_ot
  618.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_density_matrices.F:270
  619. #3  0x14aa7a4beb1c in ompi_comm_invalid
  620.         at ../../../../ompi/communicator/communicator.h:341
  621. #4  0x14aa7a4beb1c in PMPI_Comm_size
  622.         at /home/polyucmp/data/cp2k/cp2k-2022.2/tools/toolchain/build/openmpi-4.1.1/ompi/mpi/c/profile/pcomm_size.c:53
  623. #5  0x14aa72ffa5b9 in ???
  624. #6  0x14aa7a272b8b in ???
  625. #7  0x14aa7a2d7ef6 in ???
  626. #8  0x5618743f320c in cosma_pdgemm
  627.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:209
  628. #9  0x5618743f320c in __cp_gemm_interface_MOD_cp_gemm
  629.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:99
  630. #10  0x5618748fbf1e in __qs_density_matrices_MOD_calculate_w_matrix_ot
  631.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_density_matrices.F:270
  632. #8  0x559d4be4420c in cosma_pdgemm
  633.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:209
  634. #9  0x559d4be4420c in __cp_gemm_interface_MOD_cp_gemm
  635.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:99
  636. #10  0x559d4c34cf1e in __qs_density_matrices_MOD_calculate_w_matrix_ot
  637.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_density_matrices.F:270
  638. #8  0x55958738220c in cosma_pdgemm
  639.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:209
  640. #9  0x55958738220c in __cp_gemm_interface_MOD_cp_gemm
  641.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:99
  642. #10  0x55958788af1e in __qs_density_matrices_MOD_calculate_w_matrix_ot
  643.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_density_matrices.F:270
  644. #3  0x154852223b1c in ompi_comm_invalid
  645.         at ../../../../ompi/communicator/communicator.h:341
  646. #4  0x154852223b1c in PMPI_Comm_size
  647.         at /home/polyucmp/data/cp2k/cp2k-2022.2/tools/toolchain/build/openmpi-4.1.1/ompi/mpi/c/profile/pcomm_size.c:53
  648. #5  0x15484ad5f5b9 in ???
  649. #6  0x154851fd7b8b in ???
  650. #7  0x15485203cef6 in ???
  651. #8  0x55f168a8320c in cosma_pdgemm
  652.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:209
  653. #9  0x55f168a8320c in __cp_gemm_interface_MOD_cp_gemm
  654.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:99
  655. #10  0x55f168f8bf1e in __qs_density_matrices_MOD_calculate_w_matrix_ot
  656.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_density_matrices.F:270
  657. #8  0x562c3a90020c in cosma_pdgemm
  658.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:209
  659. #9  0x562c3a90020c in __cp_gemm_interface_MOD_cp_gemm
  660.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:99
  661. #10  0x562c3ae08f1e in __qs_density_matrices_MOD_calculate_w_matrix_ot
  662.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_density_matrices.F:270
  663. #3  0x145e0e393b1c in ompi_comm_invalid
  664.         at ../../../../ompi/communicator/communicator.h:341
  665. #4  0x145e0e393b1c in PMPI_Comm_size
  666.         at /home/polyucmp/data/cp2k/cp2k-2022.2/tools/toolchain/build/openmpi-4.1.1/ompi/mpi/c/profile/pcomm_size.c:53
  667. #5  0x145e06ecf5b9 in ???
  668. #6  0x145e0e147b8b in ???
  669. #7  0x145e0e1acef6 in ???
  670. #8  0x55980d63820c in cosma_pdgemm
  671.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:209
  672. #9  0x55980d63820c in __cp_gemm_interface_MOD_cp_gemm
  673.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:99
  674. #10  0x55980db40f1e in __qs_density_matrices_MOD_calculate_w_matrix_ot
  675.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_density_matrices.F:270
  676. #3  0x14f7a5c25b1c in ompi_comm_invalid
  677.         at ../../../../ompi/communicator/communicator.h:341
  678. #4  0x14f7a5c25b1c in PMPI_Comm_size
  679.         at /home/polyucmp/data/cp2k/cp2k-2022.2/tools/toolchain/build/openmpi-4.1.1/ompi/mpi/c/profile/pcomm_size.c:53
  680. #5  0x14f79e7615b9 in ???
  681. #6  0x14f7a59d9b8b in ???
  682. #7  0x14f7a5a3eef6 in ???
  683. #8  0x55e5511e920c in cosma_pdgemm
  684.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:209
  685. #9  0x55e5511e920c in __cp_gemm_interface_MOD_cp_gemm
  686.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:99
  687. #10  0x55e5516f1f1e in __qs_density_matrices_MOD_calculate_w_matrix_ot
  688.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_density_matrices.F:270
  689. #3  0x153d368c4b1c in ompi_comm_invalid
  690.         at ../../../../ompi/communicator/communicator.h:341
  691. #4  0x153d368c4b1c in PMPI_Comm_size
  692.         at /home/polyucmp/data/cp2k/cp2k-2022.2/tools/toolchain/build/openmpi-4.1.1/ompi/mpi/c/profile/pcomm_size.c:53
  693. #5  0x153d2f4005b9 in ???
  694. #6  0x153d36678b8b in ???
  695. #7  0x153d366ddef6 in ???
  696. #8  0x55899b77620c in cosma_pdgemm
  697.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:209
  698. #9  0x55899b77620c in __cp_gemm_interface_MOD_cp_gemm
  699.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:99
  700. #10  0x55899bc7ef1e in __qs_density_matrices_MOD_calculate_w_matrix_ot
  701.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_density_matrices.F:270
  702. #3  0x147361ec2b1c in ompi_comm_invalid
  703.         at ../../../../ompi/communicator/communicator.h:341
  704. #4  0x147361ec2b1c in PMPI_Comm_size
  705.         at /home/polyucmp/data/cp2k/cp2k-2022.2/tools/toolchain/build/openmpi-4.1.1/ompi/mpi/c/profile/pcomm_size.c:53
  706. #5  0x14735a9fe5b9 in ???
  707. #6  0x147361c76b8b in ???
  708. #7  0x147361cdbef6 in ???
  709. #8  0x55bd1ea6a20c in cosma_pdgemm
  710.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:209
  711. #9  0x55bd1ea6a20c in __cp_gemm_interface_MOD_cp_gemm
  712.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:99
  713. #10  0x55bd1ef72f1e in __qs_density_matrices_MOD_calculate_w_matrix_ot
  714.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_density_matrices.F:270
  715. #3  0x1500b2b04b1c in ompi_comm_invalid
  716.         at ../../../../ompi/communicator/communicator.h:341
  717. #4  0x1500b2b04b1c in PMPI_Comm_size
  718.         at /home/polyucmp/data/cp2k/cp2k-2022.2/tools/toolchain/build/openmpi-4.1.1/ompi/mpi/c/profile/pcomm_size.c:53
  719. #5  0x1500ab6405b9 in ???
  720. #6  0x1500b28b8b8b in ???
  721. #7  0x1500b291def6 in ???
  722. #8  0x56461dd5820c in cosma_pdgemm
  723.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:209
  724. #9  0x56461dd5820c in __cp_gemm_interface_MOD_cp_gemm
  725.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:99
  726. #10  0x56461e260f1e in __qs_density_matrices_MOD_calculate_w_matrix_ot
  727.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_density_matrices.F:270
  728. #3  0x15336a3d8b1c in ompi_comm_invalid
  729.         at ../../../../ompi/communicator/communicator.h:341
  730. #4  0x15336a3d8b1c in PMPI_Comm_size
  731.         at /home/polyucmp/data/cp2k/cp2k-2022.2/tools/toolchain/build/openmpi-4.1.1/ompi/mpi/c/profile/pcomm_size.c:53
  732. #5  0x153362f145b9 in ???
  733. #6  0x15336a18cb8b in ???
  734. #7  0x15336a1f1ef6 in ???
  735. #8  0x55e903f7520c in cosma_pdgemm
  736.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:209
  737. #9  0x55e903f7520c in __cp_gemm_interface_MOD_cp_gemm
  738.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/cp_gemm_interface.F:99
  739. #10  0x55e90447df1e in __qs_density_matrices_MOD_calculate_w_matrix_ot
  740.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_density_matrices.F:270
  741. #13  0x55738fa58213 in qs_forces
  742.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:201
  743. #14  0x55738fa5b55d in __qs_force_MOD_qs_calc_energy_force
  744.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:111
  745. #13  0x55cd24472213 in qs_forces
  746.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:201
  747. #14  0x55cd2447555d in __qs_force_MOD_qs_calc_energy_force
  748.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:111
  749. #13  0x559633139213 in qs_forces
  750.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:201
  751. #14  0x55963313c55d in __qs_force_MOD_qs_calc_energy_force
  752.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:111
  753. #13  0x55c17aef8213 in qs_forces
  754.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:201
  755. #14  0x55c17aefb55d in __qs_force_MOD_qs_calc_energy_force
  756.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:111
  757. #13  0x557c63366213 in qs_forces
  758.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:201
  759. #14  0x557c6336955d in __qs_force_MOD_qs_calc_energy_force
  760.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:111
  761. #13  0x56332ae5d213 in qs_forces
  762.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:201
  763. #14  0x56332ae6055d in __qs_force_MOD_qs_calc_energy_force
  764.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:111
  765. #13  0x556db7027213 in qs_forces
  766.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:201
  767. #14  0x556db702a55d in __qs_force_MOD_qs_calc_energy_force
  768.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:111
  769. #13  0x561687e83213 in qs_forces
  770.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:201
  771. #14  0x561687e8655d in __qs_force_MOD_qs_calc_energy_force
  772.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:111
  773. #13  0x55d02d64b213 in qs_forces
  774.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:201
  775. #14  0x55d02d64e55d in __qs_force_MOD_qs_calc_energy_force
  776.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:111
  777. #13  0x558e37b86213 in qs_forces
  778.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:201
  779. #14  0x558e37b8955d in __qs_force_MOD_qs_calc_energy_force
  780.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:111
  781. #13  0x56121f9c6213 in qs_forces
  782.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:201
  783. #14  0x56121f9c955d in __qs_force_MOD_qs_calc_energy_force
  784.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:111
  785. #13  0x55afc3495213 in qs_forces
  786.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:201
  787. #14  0x55afc349855d in __qs_force_MOD_qs_calc_energy_force
  788.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:111
  789. #13  0x55a2c4f00213 in qs_forces
  790.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:201
  791. #14  0x55a2c4f0355d in __qs_force_MOD_qs_calc_energy_force
  792.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:111
  793. #13  0x56294b980213 in qs_forces
  794.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:201
  795. #14  0x56294b98355d in __qs_force_MOD_qs_calc_energy_force
  796.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:111
  797. #13  0x55b89f0d8213 in qs_forces
  798.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:201
  799. #14  0x55b89f0db55d in __qs_force_MOD_qs_calc_energy_force
  800.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:111
  801. #13  0x55b902f5a213 in qs_forces
  802.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:201
  803. #14  0x55b902f5d55d in __qs_force_MOD_qs_calc_energy_force
  804.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:111
  805. #11  0x55e904d63303 in __qs_energy_utils_MOD_qs_energies_compute_matrix_w
  806.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy_utils.F:186
  807. #11  0x563bf3fd9303 in __qs_energy_utils_MOD_qs_energies_compute_matrix_w
  808.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy_utils.F:186
  809. #11  0x56163efd8303 in __qs_energy_utils_MOD_qs_energies_compute_matrix_w
  810.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy_utils.F:186
  811. #11  0x5646d2d7f303 in __qs_energy_utils_MOD_qs_energies_compute_matrix_w
  812.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy_utils.F:186
  813. #11  0x556fdf49d303 in __qs_energy_utils_MOD_qs_energies_compute_matrix_w
  814.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy_utils.F:186
  815. #11  0x5558c0cd8303 in __qs_energy_utils_MOD_qs_energies_compute_matrix_w
  816.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy_utils.F:186
  817. #11  0x5618751e1303 in __qs_energy_utils_MOD_qs_energies_compute_matrix_w
  818.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy_utils.F:186
  819. #11  0x559d4cc32303 in __qs_energy_utils_MOD_qs_energies_compute_matrix_w
  820.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy_utils.F:186
  821. #11  0x559588170303 in __qs_energy_utils_MOD_qs_energies_compute_matrix_w
  822.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy_utils.F:186
  823. #11  0x55f169871303 in __qs_energy_utils_MOD_qs_energies_compute_matrix_w
  824.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy_utils.F:186
  825. #11  0x562c3b6ee303 in __qs_energy_utils_MOD_qs_energies_compute_matrix_w
  826.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy_utils.F:186
  827. #11  0x55980e426303 in __qs_energy_utils_MOD_qs_energies_compute_matrix_w
  828.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy_utils.F:186
  829. #11  0x55e551fd7303 in __qs_energy_utils_MOD_qs_energies_compute_matrix_w
  830.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy_utils.F:186
  831. #11  0x55899c564303 in __qs_energy_utils_MOD_qs_energies_compute_matrix_w
  832.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy_utils.F:186
  833. #11  0x55bd1f858303 in __qs_energy_utils_MOD_qs_energies_compute_matrix_w
  834.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy_utils.F:186
  835. #11  0x56461eb46303 in __qs_energy_utils_MOD_qs_energies_compute_matrix_w
  836.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy_utils.F:186
  837. #12  0x55e904467157 in __qs_energy_MOD_qs_energies
  838.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy.F:106
  839. #12  0x563bf36dd157 in __qs_energy_MOD_qs_energies
  840.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy.F:106
  841. #12  0x5646d2483157 in __qs_energy_MOD_qs_energies
  842.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy.F:106
  843. #12  0x556fdeba1157 in __qs_energy_MOD_qs_energies
  844.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy.F:106
  845. #12  0x5558c03dc157 in __qs_energy_MOD_qs_energies
  846.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy.F:106
  847. #12  0x5618748e5157 in __qs_energy_MOD_qs_energies
  848.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy.F:106
  849. #12  0x559d4c336157 in __qs_energy_MOD_qs_energies
  850.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy.F:106
  851. #12  0x559587874157 in __qs_energy_MOD_qs_energies
  852.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy.F:106
  853. #12  0x55f168f75157 in __qs_energy_MOD_qs_energies
  854.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy.F:106
  855. #12  0x562c3adf2157 in __qs_energy_MOD_qs_energies
  856.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy.F:106
  857. #12  0x55980db2a157 in __qs_energy_MOD_qs_energies
  858.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy.F:106
  859. #12  0x55e5516db157 in __qs_energy_MOD_qs_energies
  860.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy.F:106
  861. #12  0x55899bc68157 in __qs_energy_MOD_qs_energies
  862.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy.F:106
  863. #12  0x55bd1ef5c157 in __qs_energy_MOD_qs_energies
  864.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy.F:106
  865. #12  0x56461e24a157 in __qs_energy_MOD_qs_energies
  866.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy.F:106
  867. #15  0x55b902703242 in __force_env_methods_MOD_force_env_calc_energy_force
  868.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/force_env_methods.F:271
  869. #15  0x55738f201242 in __force_env_methods_MOD_force_env_calc_energy_force
  870.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/force_env_methods.F:271
  871. #15  0x55cd23c1b242 in __force_env_methods_MOD_force_env_calc_energy_force
  872.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/force_env_methods.F:271
  873. #12  0x56163e6dc157 in __qs_energy_MOD_qs_energies
  874.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_energy.F:106
  875. #15  0x5596328e2242 in __force_env_methods_MOD_force_env_calc_energy_force
  876.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/force_env_methods.F:271
  877. #15  0x55c17a6a1242 in __force_env_methods_MOD_force_env_calc_energy_force
  878.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/force_env_methods.F:271
  879. #15  0x557c62b0f242 in __force_env_methods_MOD_force_env_calc_energy_force
  880.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/force_env_methods.F:271
  881. #15  0x56332a606242 in __force_env_methods_MOD_force_env_calc_energy_force
  882.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/force_env_methods.F:271
  883. #15  0x556db67d0242 in __force_env_methods_MOD_force_env_calc_energy_force
  884.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/force_env_methods.F:271
  885. #15  0x56168762c242 in __force_env_methods_MOD_force_env_calc_energy_force
  886.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/force_env_methods.F:271
  887. #15  0x55d02cdf4242 in __force_env_methods_MOD_force_env_calc_energy_force
  888.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/force_env_methods.F:271
  889. #15  0x558e3732f242 in __force_env_methods_MOD_force_env_calc_energy_force
  890.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/force_env_methods.F:271
  891. #15  0x56121f16f242 in __force_env_methods_MOD_force_env_calc_energy_force
  892.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/force_env_methods.F:271
  893. #15  0x55afc2c3e242 in __force_env_methods_MOD_force_env_calc_energy_force
  894.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/force_env_methods.F:271
  895. #15  0x55a2c46a9242 in __force_env_methods_MOD_force_env_calc_energy_force
  896.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/force_env_methods.F:271
  897. #15  0x56294b129242 in __force_env_methods_MOD_force_env_calc_energy_force
  898.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/force_env_methods.F:271
  899. #15  0x55b89e881242 in __force_env_methods_MOD_force_env_calc_energy_force
  900.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/force_env_methods.F:271
  901. #13  0x563bf3e62213 in qs_forces
  902.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:201
  903. #14  0x563bf3e6555d in __qs_force_MOD_qs_calc_energy_force
  904.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:111
  905. #13  0x556fdf326213 in qs_forces
  906.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:201
  907. #14  0x556fdf32955d in __qs_force_MOD_qs_calc_energy_force
  908.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:111
  909. #13  0x5558c0b61213 in qs_forces
  910.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:201
  911. #14  0x5558c0b6455d in __qs_force_MOD_qs_calc_energy_force
  912.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:111
  913. #13  0x559d4cabb213 in qs_forces
  914.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:201
  915. #14  0x559d4cabe55d in __qs_force_MOD_qs_calc_energy_force
  916.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:111
  917. #13  0x559587ff9213 in qs_forces
  918.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:201
  919. #14  0x559587ffc55d in __qs_force_MOD_qs_calc_energy_force
  920.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:111
  921. #13  0x55f1696fa213 in qs_forces
  922.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:201
  923. #14  0x55f1696fd55d in __qs_force_MOD_qs_calc_energy_force
  924.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:111
  925. #13  0x562c3b577213 in qs_forces
  926.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:201
  927. #14  0x562c3b57a55d in __qs_force_MOD_qs_calc_energy_force
  928.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:111
  929. #13  0x55e904bec213 in qs_forces
  930.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:201
  931. #14  0x55e904bef55d in __qs_force_MOD_qs_calc_energy_force
  932.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:111
  933. #13  0x5646d2c08213 in qs_forces
  934.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:201
  935. #14  0x5646d2c0b55d in __qs_force_MOD_qs_calc_energy_force
  936.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:111
  937. #13  0x56187506a213 in qs_forces
  938.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:201
  939. #14  0x56187506d55d in __qs_force_MOD_qs_calc_energy_force
  940.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:111
  941. #13  0x55980e2af213 in qs_forces
  942.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:201
  943. #14  0x55980e2b255d in __qs_force_MOD_qs_calc_energy_force
  944.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:111
  945. #13  0x55e551e60213 in qs_forces
  946.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:201
  947. #14  0x55e551e6355d in __qs_force_MOD_qs_calc_energy_force
  948.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:111
  949. #13  0x55899c3ed213 in qs_forces
  950.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:201
  951. #14  0x55899c3f055d in __qs_force_MOD_qs_calc_energy_force
  952.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:111
  953. #13  0x55bd1f6e1213 in qs_forces
  954.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:201
  955. #14  0x55bd1f6e455d in __qs_force_MOD_qs_calc_energy_force
  956.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:111
  957. #16  0x55b901e593ef in qs_mol_dyn_low
  958.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:373
  959. #17  0x55b901e5a3e1 in __md_run_MOD_qs_mol_dyn
  960.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:153
  961. #16  0x55738e9573ef in qs_mol_dyn_low
  962.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:373
  963. #17  0x55738e9583e1 in __md_run_MOD_qs_mol_dyn
  964.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:153
  965. #16  0x55cd233713ef in qs_mol_dyn_low
  966.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:373
  967. #17  0x55cd233723e1 in __md_run_MOD_qs_mol_dyn
  968.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:153
  969. #13  0x56163ee61213 in qs_forces
  970.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:201
  971. #14  0x56163ee6455d in __qs_force_MOD_qs_calc_energy_force
  972.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:111
  973. #16  0x55b89dfd73ef in qs_mol_dyn_low
  974.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:373
  975. #17  0x55b89dfd83e1 in __md_run_MOD_qs_mol_dyn
  976.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:153
  977. #16  0x5596320383ef in qs_mol_dyn_low
  978.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:373
  979. #17  0x5596320393e1 in __md_run_MOD_qs_mol_dyn
  980.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:153
  981. #16  0x55c179df73ef in qs_mol_dyn_low
  982.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:373
  983. #17  0x55c179df83e1 in __md_run_MOD_qs_mol_dyn
  984.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:153
  985. #16  0x557c622653ef in qs_mol_dyn_low
  986.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:373
  987. #17  0x557c622663e1 in __md_run_MOD_qs_mol_dyn
  988.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:153
  989. #16  0x563329d5c3ef in qs_mol_dyn_low
  990.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:373
  991. #17  0x563329d5d3e1 in __md_run_MOD_qs_mol_dyn
  992.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:153
  993. #16  0x556db5f263ef in qs_mol_dyn_low
  994.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:373
  995. #17  0x556db5f273e1 in __md_run_MOD_qs_mol_dyn
  996.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:153
  997. #16  0x561686d823ef in qs_mol_dyn_low
  998.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:373
  999. #17  0x561686d833e1 in __md_run_MOD_qs_mol_dyn
  1000.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:153
  1001. #16  0x55d02c54a3ef in qs_mol_dyn_low
  1002.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:373
  1003. #17  0x55d02c54b3e1 in __md_run_MOD_qs_mol_dyn
  1004.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:153
  1005. #16  0x558e36a853ef in qs_mol_dyn_low
  1006.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:373
  1007. #17  0x558e36a863e1 in __md_run_MOD_qs_mol_dyn
  1008.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:153
  1009. #16  0x56121e8c53ef in qs_mol_dyn_low
  1010.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:373
  1011. #17  0x56121e8c63e1 in __md_run_MOD_qs_mol_dyn
  1012.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:153
  1013. #16  0x55afc23943ef in qs_mol_dyn_low
  1014.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:373
  1015. #17  0x55afc23953e1 in __md_run_MOD_qs_mol_dyn
  1016.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:153
  1017. #16  0x55a2c3dff3ef in qs_mol_dyn_low
  1018.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:373
  1019. #17  0x55a2c3e003e1 in __md_run_MOD_qs_mol_dyn
  1020.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:153
  1021. #16  0x56294a87f3ef in qs_mol_dyn_low
  1022.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:373
  1023. #17  0x56294a8803e1 in __md_run_MOD_qs_mol_dyn
  1024.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:153
  1025. #13  0x56461e9cf213 in qs_forces
  1026.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:201
  1027. #14  0x56461e9d255d in __qs_force_MOD_qs_calc_energy_force
  1028.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/qs_force.F:111
  1029. #18  0x56294a7c7d98 in cp2k_run
  1030.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:390
  1031. #19  0x56294a7cacb1 in __cp2k_runs_MOD_run_input
  1032.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:993
  1033. #20  0x56294a7be128 in cp2k
  1034.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:379
  1035. #21  0x56294a74cbae in main
  1036.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:44
  1037. #18  0x55b901da1d98 in cp2k_run
  1038.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:390
  1039. #19  0x55b901da4cb1 in __cp2k_runs_MOD_run_input
  1040.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:993
  1041. #20  0x55b901d98128 in cp2k
  1042.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:379
  1043. #21  0x55b901d26bae in main
  1044.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:44
  1045. #18  0x55738e89fd98 in cp2k_run
  1046.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:390
  1047. #19  0x55738e8a2cb1 in __cp2k_runs_MOD_run_input
  1048.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:993
  1049. #20  0x55738e896128 in cp2k
  1050.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:379
  1051. #21  0x55738e824bae in main
  1052.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:44
  1053. #18  0x55cd232b9d98 in cp2k_run
  1054.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:390
  1055. #19  0x55cd232bccb1 in __cp2k_runs_MOD_run_input
  1056.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:993
  1057. #20  0x55cd232b0128 in cp2k
  1058.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:379
  1059. #21  0x55cd2323ebae in main
  1060.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:44
  1061. #18  0x55b89df1fd98 in cp2k_run
  1062.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:390
  1063. #19  0x55b89df22cb1 in __cp2k_runs_MOD_run_input
  1064.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:993
  1065. #20  0x55b89df16128 in cp2k
  1066.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:379
  1067. #21  0x55b89dea4bae in main
  1068.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:44
  1069. #18  0x559631f80d98 in cp2k_run
  1070.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:390
  1071. #19  0x559631f83cb1 in __cp2k_runs_MOD_run_input
  1072.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:993
  1073. #20  0x559631f77128 in cp2k
  1074.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:379
  1075. #21  0x559631f05bae in main
  1076.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:44
  1077. #18  0x55c179d3fd98 in cp2k_run
  1078.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:390
  1079. #19  0x55c179d42cb1 in __cp2k_runs_MOD_run_input
  1080.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:993
  1081. #20  0x55c179d36128 in cp2k
  1082.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:379
  1083. #21  0x55c179cc4bae in main
  1084.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:44
  1085. #18  0x557c621add98 in cp2k_run
  1086.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:390
  1087. #19  0x557c621b0cb1 in __cp2k_runs_MOD_run_input
  1088.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:993
  1089. #20  0x557c621a4128 in cp2k
  1090.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:379
  1091. #21  0x557c62132bae in main
  1092.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:44
  1093. #18  0x563329ca4d98 in cp2k_run
  1094.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:390
  1095. #19  0x563329ca7cb1 in __cp2k_runs_MOD_run_input
  1096.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:993
  1097. #20  0x563329c9b128 in cp2k
  1098.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:379
  1099. #21  0x563329c29bae in main
  1100.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:44
  1101. #18  0x556db5e6ed98 in cp2k_run
  1102.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:390
  1103. #19  0x556db5e71cb1 in __cp2k_runs_MOD_run_input
  1104.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:993
  1105. #20  0x556db5e65128 in cp2k
  1106.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:379
  1107. #21  0x556db5df3bae in main
  1108.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:44
  1109. #18  0x561686ccad98 in cp2k_run
  1110.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:390
  1111. #19  0x561686ccdcb1 in __cp2k_runs_MOD_run_input
  1112.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:993
  1113. #20  0x561686cc1128 in cp2k
  1114.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:379
  1115. #21  0x561686c4fbae in main
  1116.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:44
  1117. #18  0x55d02c492d98 in cp2k_run
  1118.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:390
  1119. #19  0x55d02c495cb1 in __cp2k_runs_MOD_run_input
  1120.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:993
  1121. #20  0x55d02c489128 in cp2k
  1122.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:379
  1123. #21  0x55d02c417bae in main
  1124.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:44
  1125. #18  0x558e369cdd98 in cp2k_run
  1126.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:390
  1127. #19  0x558e369d0cb1 in __cp2k_runs_MOD_run_input
  1128.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:993
  1129. #20  0x558e369c4128 in cp2k
  1130.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:379
  1131. #21  0x558e36952bae in main
  1132.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:44
  1133. #18  0x56121e80dd98 in cp2k_run
  1134.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:390
  1135. #19  0x56121e810cb1 in __cp2k_runs_MOD_run_input
  1136.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:993
  1137. #20  0x56121e804128 in cp2k
  1138.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:379
  1139. #21  0x56121e792bae in main
  1140.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:44
  1141. #18  0x55afc22dcd98 in cp2k_run
  1142.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:390
  1143. #19  0x55afc22dfcb1 in __cp2k_runs_MOD_run_input
  1144.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:993
  1145. #20  0x55afc22d3128 in cp2k
  1146.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:379
  1147. #21  0x55afc2261bae in main
  1148.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:44
  1149. #18  0x55a2c3d47d98 in cp2k_run
  1150.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:390
  1151. #19  0x55a2c3d4acb1 in __cp2k_runs_MOD_run_input
  1152.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:993
  1153. #20  0x55a2c3d3e128 in cp2k
  1154.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:379
  1155. #21  0x55a2c3cccbae in main
  1156.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:44
  1157. #15  0x55899bb96242 in __force_env_methods_MOD_force_env_calc_energy_force
  1158.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/force_env_methods.F:271
  1159. #15  0x55bd1ee8a242 in __force_env_methods_MOD_force_env_calc_energy_force
  1160.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/force_env_methods.F:271
  1161. #15  0x562c3ad20242 in __force_env_methods_MOD_force_env_calc_energy_force
  1162.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/force_env_methods.F:271
  1163. #15  0x56163e60a242 in __force_env_methods_MOD_force_env_calc_energy_force
  1164.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/force_env_methods.F:271
  1165. #15  0x55e904395242 in __force_env_methods_MOD_force_env_calc_energy_force
  1166.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/force_env_methods.F:271
  1167. #15  0x563bf360b242 in __force_env_methods_MOD_force_env_calc_energy_force
  1168.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/force_env_methods.F:271
  1169. #15  0x556fdeacf242 in __force_env_methods_MOD_force_env_calc_energy_force
  1170.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/force_env_methods.F:271
  1171. #15  0x5646d23b1242 in __force_env_methods_MOD_force_env_calc_energy_force
  1172.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/force_env_methods.F:271
  1173. #15  0x5558c030a242 in __force_env_methods_MOD_force_env_calc_energy_force
  1174.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/force_env_methods.F:271
  1175. #15  0x559d4c264242 in __force_env_methods_MOD_force_env_calc_energy_force
  1176.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/force_env_methods.F:271
  1177. #15  0x5595877a2242 in __force_env_methods_MOD_force_env_calc_energy_force
  1178.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/force_env_methods.F:271
  1179. #15  0x55f168ea3242 in __force_env_methods_MOD_force_env_calc_energy_force
  1180.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/force_env_methods.F:271
  1181. #15  0x561874813242 in __force_env_methods_MOD_force_env_calc_energy_force
  1182.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/force_env_methods.F:271
  1183. #15  0x55980da58242 in __force_env_methods_MOD_force_env_calc_energy_force
  1184.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/force_env_methods.F:271
  1185. #15  0x55e551609242 in __force_env_methods_MOD_force_env_calc_energy_force
  1186.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/force_env_methods.F:271
  1187. #15  0x56461e178242 in __force_env_methods_MOD_force_env_calc_energy_force
  1188.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/force_env_methods.F:271
  1189. #16  0x55e550d5f3ef in qs_mol_dyn_low
  1190.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:373
  1191. #17  0x55e550d603e1 in __md_run_MOD_qs_mol_dyn
  1192.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:153
  1193. #16  0x562c3a4763ef in qs_mol_dyn_low
  1194.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:373
  1195. #17  0x562c3a4773e1 in __md_run_MOD_qs_mol_dyn
  1196.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:153
  1197. #16  0x55e903aeb3ef in qs_mol_dyn_low
  1198.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:373
  1199. #17  0x55e903aec3e1 in __md_run_MOD_qs_mol_dyn
  1200.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:153
  1201. #16  0x563bf2d613ef in qs_mol_dyn_low
  1202.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:373
  1203. #17  0x563bf2d623e1 in __md_run_MOD_qs_mol_dyn
  1204.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:153
  1205. #16  0x556fde2253ef in qs_mol_dyn_low
  1206.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:373
  1207. #17  0x556fde2263e1 in __md_run_MOD_qs_mol_dyn
  1208.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:153
  1209. #16  0x5646d1b073ef in qs_mol_dyn_low
  1210.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:373
  1211. #17  0x5646d1b083e1 in __md_run_MOD_qs_mol_dyn
  1212.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:153
  1213. #16  0x5558bfa603ef in qs_mol_dyn_low
  1214.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:373
  1215. #17  0x5558bfa613e1 in __md_run_MOD_qs_mol_dyn
  1216.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:153
  1217. #16  0x559586ef83ef in qs_mol_dyn_low
  1218.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:373
  1219. #17  0x559586ef93e1 in __md_run_MOD_qs_mol_dyn
  1220.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:153
  1221. #16  0x55f1685f93ef in qs_mol_dyn_low
  1222.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:373
  1223. #17  0x55f1685fa3e1 in __md_run_MOD_qs_mol_dyn
  1224.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:153
  1225. #16  0x561873f693ef in qs_mol_dyn_low
  1226.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:373
  1227. #17  0x561873f6a3e1 in __md_run_MOD_qs_mol_dyn
  1228.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:153
  1229. #16  0x55980d1ae3ef in qs_mol_dyn_low
  1230.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:373
  1231. #17  0x55980d1af3e1 in __md_run_MOD_qs_mol_dyn
  1232.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:153
  1233. #16  0x55899b2ec3ef in qs_mol_dyn_low
  1234.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:373
  1235. #17  0x55899b2ed3e1 in __md_run_MOD_qs_mol_dyn
  1236.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:153
  1237. #16  0x55bd1e5e03ef in qs_mol_dyn_low
  1238.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:373
  1239. #17  0x55bd1e5e13e1 in __md_run_MOD_qs_mol_dyn
  1240.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:153
  1241. #16  0x56163dd603ef in qs_mol_dyn_low
  1242.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:373
  1243. #17  0x56163dd613e1 in __md_run_MOD_qs_mol_dyn
  1244.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:153
  1245. #16  0x559d4b9ba3ef in qs_mol_dyn_low
  1246.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:373
  1247. #17  0x559d4b9bb3e1 in __md_run_MOD_qs_mol_dyn
  1248.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:153
  1249. #16  0x56461d8ce3ef in qs_mol_dyn_low
  1250.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:373
  1251. #17  0x56461d8cf3e1 in __md_run_MOD_qs_mol_dyn
  1252.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/motion/md_run.F:153
  1253. #18  0x562c3a3bed98 in cp2k_run
  1254.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:390
  1255. #19  0x562c3a3c1cb1 in __cp2k_runs_MOD_run_input
  1256.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:993
  1257. #18  0x563bf2ca9d98 in cp2k_run
  1258.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:390
  1259. #19  0x563bf2caccb1 in __cp2k_runs_MOD_run_input
  1260.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:993
  1261. #18  0x5646d1a4fd98 in cp2k_run
  1262.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:390
  1263. #19  0x5646d1a52cb1 in __cp2k_runs_MOD_run_input
  1264.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:993
  1265. #18  0x5558bf9a8d98 in cp2k_run
  1266.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:390
  1267. #19  0x5558bf9abcb1 in __cp2k_runs_MOD_run_input
  1268.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:993
  1269. #18  0x55f168541d98 in cp2k_run
  1270.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:390
  1271. #19  0x55f168544cb1 in __cp2k_runs_MOD_run_input
  1272.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:993
  1273. #18  0x561873eb1d98 in cp2k_run
  1274.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:390
  1275. #19  0x561873eb4cb1 in __cp2k_runs_MOD_run_input
  1276.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:993
  1277. #18  0x55980d0f6d98 in cp2k_run
  1278.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:390
  1279. #19  0x55980d0f9cb1 in __cp2k_runs_MOD_run_input
  1280.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:993
  1281. #18  0x55899b234d98 in cp2k_run
  1282.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:390
  1283. #19  0x55899b237cb1 in __cp2k_runs_MOD_run_input
  1284.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:993
  1285. #18  0x55e550ca7d98 in cp2k_run
  1286.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:390
  1287. #19  0x55e550caacb1 in __cp2k_runs_MOD_run_input
  1288.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:993
  1289. #18  0x55e903a33d98 in cp2k_run
  1290.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:390
  1291. #19  0x55e903a36cb1 in __cp2k_runs_MOD_run_input
  1292.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:993
  1293. #18  0x556fde16dd98 in cp2k_run
  1294.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:390
  1295. #19  0x556fde170cb1 in __cp2k_runs_MOD_run_input
  1296.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:993
  1297. #18  0x559586e40d98 in cp2k_run
  1298.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:390
  1299. #19  0x559586e43cb1 in __cp2k_runs_MOD_run_input
  1300.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:993
  1301. #18  0x559d4b902d98 in cp2k_run
  1302.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:390
  1303. #19  0x559d4b905cb1 in __cp2k_runs_MOD_run_input
  1304.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:993
  1305. #20  0x562c3a3b5128 in cp2k
  1306.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:379
  1307. #21  0x562c3a343bae in main
  1308.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:44
  1309. #20  0x563bf2ca0128 in cp2k
  1310.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:379
  1311. #21  0x563bf2c2ebae in main
  1312.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:44
  1313. #18  0x56163dca8d98 in cp2k_run
  1314.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:390
  1315. #19  0x56163dcabcb1 in __cp2k_runs_MOD_run_input
  1316.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:993
  1317. #20  0x5646d1a46128 in cp2k
  1318.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:379
  1319. #21  0x5646d19d4bae in main
  1320.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:44
  1321. #20  0x556fde164128 in cp2k
  1322.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:379
  1323. #21  0x556fde0f2bae in main
  1324.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:44
  1325. #20  0x5558bf99f128 in cp2k
  1326.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:379
  1327. #21  0x5558bf92dbae in main
  1328.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:44
  1329. #20  0x55f168538128 in cp2k
  1330.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:379
  1331. #21  0x55f1684c6bae in main
  1332.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:44
  1333. #20  0x559586e37128 in cp2k
  1334.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:379
  1335. #21  0x559586dc5bae in main
  1336.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:44
  1337. #20  0x561873ea8128 in cp2k
  1338.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:379
  1339. #21  0x561873e36bae in main
  1340.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:44
  1341. #20  0x55980d0ed128 in cp2k
  1342.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:379
  1343. #21  0x55980d07bbae in main
  1344.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:44
  1345. #20  0x55899b22b128 in cp2k
  1346.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:379
  1347. #21  0x55899b1b9bae in main
  1348.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:44
  1349. #18  0x55bd1e528d98 in cp2k_run
  1350.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:390
  1351. #19  0x55bd1e52bcb1 in __cp2k_runs_MOD_run_input
  1352.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:993
  1353. #20  0x55e550c9e128 in cp2k
  1354.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:379
  1355. #21  0x55e550c2cbae in main
  1356.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:44
  1357. #20  0x55e903a2a128 in cp2k
  1358.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:379
  1359. #21  0x55e9039b8bae in main
  1360.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:44
  1361. #20  0x559d4b8f9128 in cp2k
  1362.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:379
  1363. #21  0x559d4b887bae in main
  1364.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:44
  1365. #20  0x56163dc9f128 in cp2k
  1366.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:379
  1367. #21  0x56163dc2dbae in main
  1368.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:44
  1369. #20  0x55bd1e51f128 in cp2k
  1370.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:379
  1371. #21  0x55bd1e4adbae in main
  1372.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:44
  1373. #18  0x56461d816d98 in cp2k_run
  1374.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:390
  1375. #19  0x56461d819cb1 in __cp2k_runs_MOD_run_input
  1376.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k_runs.F:993
  1377. #20  0x56461d80d128 in cp2k
  1378.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:379
  1379. #21  0x56461d79bbae in main
  1380.         at /home/polyucmp/data/cp2k/cp2k-2022.2/src/start/cp2k.F:44
  1381. --------------------------------------------------------------------------
  1382. Primary job  terminated normally, but 1 process returned
  1383. a non-zero exit code. Per user-direction, the job has been aborted.
  1384. --------------------------------------------------------------------------
  1385. --------------------------------------------------------------------------
  1386. mpirun noticed that process rank 10 with PID 0 on node polyucmp-HP-Z6-G4-Workstation exited on signal 11 (Segmentation fault).
  1387. --------------------------------------------------------------------------




复制代码


作者
Author: Weldingspock    时间: 2023-4-26 19:37
Weldingspock 发表于 2023-4-26 19:16
您好，我编译成功后跑您主楼里benchmarks/QS/H2O-32.inp的测试文件，最后电子步显示不收敛，报错信息我放到 ...

而且目前来看只有H2O-32.inp这个测试有问题， H2O-64 和H2O-128都一切正常，非常奇怪这是为什么
作者
Author: xiong123    时间: 2023-4-27 09:18
yu_980630 发表于 2023-3-14 21:46
我在部署工具链的时候出现了图中的提示，其他的安装包都是正常安装，只有安装ELPA时有这种提示，没有像楼主 ...

兄弟，谷歌后可以发现解决方法
作者
Author: 冰释之川    时间: 2023-4-27 09:55
Weldingspock 发表于 2023-4-26 19:16
您好，我编译成功后跑您主楼里benchmarks/QS/H2O-32.inp的测试文件，最后电子步显示不收敛，报错信息我放到 ...

我这边没碰到这么奇怪的报错 。。。
作者
Author: 564059617    时间: 2023-4-27 11:56
本帖最后由 564059617 于 2023-4-27 11:57 编辑

编译本体步骤失败，请帮忙看如何处理，谢谢
作者
Author: 冰释之川    时间: 2023-4-27 16:28
564059617 发表于 2023-4-27 11:56
编译本体步骤失败，请帮忙看如何处理，谢谢

没装python3
作者
Author: 564059617    时间: 2023-4-27 18:13
冰释之川 发表于 2023-4-27 16:28
没装python3

把python3路径配置上，前面四行错误没有了，但是后面的error还是找不到原因
作者
Author: Weldingspock    时间: 2023-4-27 19:10
冰释之川 发表于 2023-4-27 09:55
我这边没碰到这么奇怪的报错 。。。

已解决，用intel mpi就没事。openmpi会发生内存泄露
作者
Author: 564059617    时间: 2023-5-2 09:21
似乎安装结束，最后出错了。请问问题出在哪了C:\Users\yadxz\Desktop\1.png
作者
Author: 冰释之川    时间: 2023-5-2 10:00
564059617 发表于 2023-5-2 09:21
似乎安装结束，最后出错了。请问问题出在哪了

往上看原因，应该是popt版没编译出来，只编译出来了sopt版
作者
Author: 冰释之川    时间: 2023-5-2 10:01
564059617 发表于 2023-4-27 18:13
把python3路径配置上，前面四行错误没有了，但是后面的error还是找不到原因

清空编译产生的文件后重新编译
作者
Author: 564059617    时间: 2023-5-2 18:15
冰释之川 发表于 2023-5-2 10:00
往上看原因，应该是popt版没编译出来，只编译出来了sopt版

谢谢!确实没编译出来
作者
Author: ddddnight    时间: 2023-5-9 10:23
老师，我的处理器是13900k，用了install --target-cpu=generic，但是还是识别不出来CPU
OpenBLAS detected LIBCORE = unknown
OpenBLAS detected ARCH    = x86_64
而且编译出来还用不了AVX2指令集用不起来
作者
Author: 冰释之川    时间: 2023-5-9 13:47
ddddnight 发表于 2023-5-9 10:23
老师，我的处理器是13900k，用了install --target-cpu=generic，但是还是识别不出来CPU
OpenBLAS detected ...

太时髦的CPU估计不行
作者
Author: kkwang    时间: 2023-5-19 16:34
本帖最后由 kkwang 于 2023-5-20 08:17 编辑

请问楼主，安装elpa-2021.11.002.tar.gz时遇到下面的报错信息该如何解决？
checking what threading level is supported by the MPI library... no
configure: WARNING: Your MPI implementation does not provide a sufficient threading level for OpenMP
configure: WARNING: You do have several options:
configure: WARNING:  * disable OpenMP (--disable-openmp): this will ensure correct results, but maybe some performance drop
configure: WARNING:  * use an MPI-library with the required threading support level (see the INSTALL and USER_GUIDE): this will
configure: WARNING:    ensure correct results and best performance
configure: WARNING:  * allow ELPA at runtime to change the number of threads to 1 by setting "--enable-runtime-threading-support-checks
configure: WARNING:     --enable-allow-thread-limiting --without-threading-support-check-during-build": this will ensure correct results, but
configure: WARNING:     maybe not the best performance (depends on the threading of your blas/lapack libraries), see the USER_GUIDE
configure: WARNING:  * switch of the checking of threading support "--disable-runtime-threading-support-checks
configure: WARNING:    --without-threading-support-check-during-build: DO THIS AT YOUR OWN RISK! This will be fast, but might
configure: WARNING:    (depending on your MPI library sometimes) lead to wrong results
configure: error: You do have to take an action of the choices above!
make: *** No targets specified and no makefile found.  Stop.
make: *** No rule to make target `install'.  Stop.
作者
Author: 冰释之川    时间: 2023-5-25 18:22
kkwang 发表于 2023-5-19 16:34
请问楼主，安装elpa-2021.11.002.tar.gz时遇到下面的报错信息该如何解决？
checking what threading level ...

先去谷歌搜索一下类似的报错，可能是Openmpi没装好
作者
Author: 牧生    时间: 2023-7-7 08:37
本帖最后由 牧生 于 2023-7-7 10:16 编辑
ddddnight 发表于 2023-5-9 10:23
老师，我的处理器是13900k，用了install --target-cpu=generic，但是还是识别不出来CPU
OpenBLAS detected ...

下载OpenBLAS-0.3.23.tar.gz，解压，改名为OpenBLAS-0.3.21，再将这个文件夹压缩为OpenBLAS-0.3.21.tar.gz，放在build目录下，这样就能骗过安装脚本对版本的检测，可正常安装。
对于13900K，安装过程中是这样的
OpenBLAS detected LIBCORE = haswell
OpenBLAS detected ARCH    = x86_64

作者
Author: ddddnight    时间: 2023-7-7 10:28
牧生 发表于 2023-7-7 08:37
下载OpenBLAS-0.3.23.tar.gz，解压，改名为OpenBLAS-0.3.21，再将这个文件夹压缩为OpenBLAS-0.3.21.tar.g ...

好的，太感谢了，我去试试！
作者
Author: 牧生    时间: 2023-7-26 16:09
本帖最后由 牧生 于 2023-7-26 16:23 编辑

https://www.cp2k.org/version_history


出2023.2了，但是我的网不好使，梯子都不行

(, 下载次数 Times of downloads: 43)
作者
Author: scprosper    时间: 2023-8-26 22:37
伸手党求更一个2023.2
作者
Author: scprosper    时间: 2023-8-26 22:37
伸手党求更一个2023.2
作者
Author: exsolution    时间: 2023-8-29 15:45
LittlePupil 发表于 2023-1-9 18:31
倒是没那么严重，不过elpa库编译不过去（试了默认的12.2.0和9.3.0），后面就没再试了。
记得9.1版本用“ ...

我这个算基本都能过吗

Summary:correct:483 541;failed:58;461min
Status:FAILED
作者
Author: LittlePupil    时间: 2023-8-29 23:49
exsolution 发表于 2023-8-29 15:45
我这个算基本都能过吗

Summary:correct:483 541;failed:58;461min

个人觉得差得有点多
作者
Author: joke122    时间: 2023-10-19 22:22
请问老师，我在安装是libint时出现如下报错，这是什么原因
作者
Author: 1764360701    时间: 2023-12-21 12:45
根据这个步骤完整的走到最后测试了，中间没有出现任何报错。但是测试的时候出现问题了，可以帮我看一下吗，谢谢了。
作者
Author: 牧生    时间: 2023-12-21 13:16
1764360701 发表于 2023-12-21 12:45
根据这个步骤完整的走到最后测试了，中间没有出现任何报错。但是测试的时候出现问题了，可以帮我看一下吗， ...

常见错误，没有安装好openmpi，或者预先指定的mpirun的位置不对
作者
Author: 1764360701    时间: 2023-12-21 13:35
牧生 发表于 2023-12-21 13:16
常见错误，没有安装好openmpi，或者预先指定的mpirun的位置不对

要怎么改正这个错误呢，重新安装一次能行么，谢谢了
作者
Author: Cara    时间: 2024-3-8 15:53
请教老师，安装gcc-9.3.0时，显示安装完成但是没有激活那一步需要的env.sh
作者
Author: 冰释之川    时间: 2024-3-8 15:57
Cara 发表于 2024-3-8 15:53
请教老师，安装gcc-9.3.0时，显示安装完成但是没有激活那一步需要的env.sh

往上翻一下，看看有没有报错信息
作者
Author: Cara    时间: 2024-3-8 16:13
冰释之川 发表于 2024-3-8 15:57
往上翻一下，看看有没有报错信息

抱歉老师，是我的问题，我没有仔细检查。文件夹命名混乱，在上一级目录发现了env.sh文件，问题解决了。
作者
Author: Cara    时间: 2024-3-8 17:54
冰释之川 发表于 2024-3-8 15:57
往上翻一下，看看有没有报错信息

老师，请教一个新的问题，我在安装和激活gcc9.3.0之后，安装CP2K2024.1的依赖库时，报错C++ compiler cannot create executables。查看gcc版本好像和安装的9.3.0的版本不符合，请问这个问题可以如何解决？我的linux是release 7.9.2009
作者
Author: 冰释之川    时间: 2024-3-19 13:59
Cara 发表于 2024-3-8 17:54
老师，请教一个新的问题，我在安装和激活gcc9.3.0之后，安装CP2K2024.1的依赖库时，报错C++ compiler can ...

对CP2K2024.1编译前，先激活gcc9.3的环境，然后用gcc --version查看是否成功激活，成功激活后再继续编译
作者
Author: zhangs    时间: 2024-4-13 15:01

./install_online_gcc_9.3.0.sh
这一步已经3个小时了还没结束正常吗？
作者
Author: zhangs    时间: 2024-4-13 15:02
显示内容
作者
Author: xianggelihai    时间: 2024-4-15 14:45
请问我编译gcc的时候出现了这个error 应该怎么解决呢
作者
Author: 876449830    时间: 2024-4-27 10:33
楼主测试了cp2k-2024.1么？我按照这个步骤第一步就开始报错
作者
Author: logzzz    时间: 2024-4-27 12:07
876449830 发表于 2024-4-27 10:33
楼主测试了cp2k-2024.1么？我按照这个步骤第一步就开始报错

无效发言，你好歹把你报的什么错发出来啊。
作者
Author: neocc    时间: 2024-8-19 22:55
用install_gcc_9.3.0.sh 安装gcc-930的时候有报错，请问应该如何修改？


configure: error: Building GCC requires GMP 4.2+, MPFR 2.4.0+ and MPC 0.8.0+.
Try the --with-gmp, --with-mpfr and/or --with-mpc options to specify
their locations.  Source code for these libraries can be found at
their respective hosting sites as well as at
ftp://gcc.gnu.org/pub/gcc/infrastructure/.  See also
http://gcc.gnu.org/install/prerequisites.html for additional info.  If
you obtained GMP, MPFR and/or MPC from a vendor distribution package,
make sure that you have installed both the libraries and the header
files.  They may be located in separate packages.
make: *** No targets specified and no makefile found.  Stop.
make: *** No rule to make target 'install'.  Stop.

######  Installation completed !  ######




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