CP2K第一性原理程序在Linux中的安装方法

静哥哥

PoorChaos 发表于 2022-2-25 09:35
请问老师, 之前编译了8.2版,已经通过toolchain安装CP2K依赖的库
如果编译9.1版, 是否可以跳过前面toolchai ...

试一试就知道了

静哥哥

sobereva 发表于 2021-2-19 08:40
直接写--with-intelmpi=install会导致报错__INSTALL__ is not supported; please manually install Intel ...

社长，我装完后发现没有psmp,为猜想是前面toolchain 出现问题，于是我就安装您的帖子第2.2步重装，出现
Intel(R) Parallel Studio XE 2018 for Linux*
Copyright (C) 2009-2017 Intel Corporation. All rights reserved.
[root@pc2 toolchain]# ./install_cp2k_toolchain.sh
MPI is detected and it appears to be Intel MPI
Compiling with 128 processes.
Step gcc took 0.00 seconds.
==================== Getting proc arch info using OpenBLAS tools ====================
OpenBLAS detected LIBCORE = skylakex
OpenBLAS detected ARCH    = x86_64
==================== Installing CMake ====================
cmake-3.22.1 is already installed, skipping it.
Step cmake took 0.00 seconds.
==================== Finding Intel MPI from system paths ====================
path to mpirun is  /opt/intel/compilers_and_libraries_2018.5.274/linux/mpi/intel64/bin/mpirun
path to mpiicc is  /opt/intel/compilers_and_libraries_2018.5.274/linux/mpi/intel64/bin/mpiicc
path to mpiifort is  /opt/intel/compilers_and_libraries_2018.5.274/linux/mpi/intel64/bin/mpiifort
path to mpicxx is  /opt/intel/compilers_and_libraries_2018.5.274/linux/mpi/intel64/bin/mpicxx
ERROR: (./scripts/stage1/install_intelmpi.sh) ld cannot find -lmpi, please check if intelmpi is installed or in system search path
ERROR: (./scripts/stage1/install_intelmpi.sh, line 46) Non-zero exit code detected.

请问最后两个报错有影响马

PoorChaos

静哥哥 发表于 2022-2-25 10:05
试一试就知道了

下班回家试试

sobereva

静哥哥 发表于 2022-2-25 10:19
社长，我装完后发现没有psmp,为猜想是前面toolchain 出现问题，于是我就安装您的帖子第2.2步重装，出现
...

有
缺库
我博文里根本没用intel MPI

静哥哥

sobereva 发表于 2022-2-25 10:54
有
缺库
我博文里根本没用intel MPI

我删除重来把，谢谢您

nwefdg

为啥我这边用编译的psmp比ssmp慢好多

sobereva

nwefdg 发表于 2022-3-18 10:12
为啥我这边用编译的psmp比ssmp慢好多

可能都根本没有正常并行

nwefdg

sobereva 发表于 2022-3-19 08:07
可能都根本没有正常并行

确实是，openmpi出了点问题，老师9.1的话，是不是用intel的mpi比较合适呢

sobereva

nwefdg 发表于 2022-3-22 09:37
确实是，openmpi出了点问题，老师9.1的话，是不是用intel的mpi比较合适呢

严格按我帖子编译，根本不牵扯Intel MPI

Yaqi

请问：CentOS7.6系统是否可以直接用本文中 3.官方的预编译版CP2K 安装计算？

sobereva

Yaqi 发表于 2022-6-29 18:07
请问：CentOS7.6系统是否可以直接用本文中 3.官方的预编译版CP2K 安装计算？

可以

Yaqi

sobereva 发表于 2022-6-30 00:41
可以

谢谢。已按照步骤安装成功。

补充一小点：
如果按照文中方式设置了环境变量，命令行仍无法找到cp2k.ssmp可执行程序，则需要用 chmod +x cp2k.ssmp  命令，添加可执行权限，就可以了。

weitao

请教cp2k2022.1的安装：使用intelmpi+mkl编译
Installation:
1. ./install_cp2k_toolchain.sh --with-sirius=no --with-mkl --with-intelmpi --with-plumed=install --with-cmake=system --with-cosma=no
2.  cp /opt/software/cp2k-2022.1/tools/toolchain/install/arch/* to the opt/software/cp2k-2022.1/arch/
3. source /opt/software/cp2k-2022.1/tools/toolchain/install/setup
4. cd cp2k/
  make -j 56 ARCH=local VERSION= psmp
报错代码:
ifort: command line warning #10006: ignoring unknown option '-wd279'
ld: cannot find -lxcf03
ld: cannot find -lxc
make[3]: *** [/opt/software/cp2k-2022.1/exe/local/memory_utilities_unittest.psmp] error 1
make[2]: *** [all] error 2
make[1]: *** [psmp] error 2
make: *** [error]  2

The local.psmp file as follows:
#local.psmp
CC          = /opt/intel-2020/compilers_and_libraries_2020.1.217/linux/mpi/intel64/bin/mpiicc
CXX         = /opt/intel-2020/compilers_and_libraries_2020.1.217/linux/mpi/intel64/bin/mpiicpc
AR          = ar -r
FC          = /opt/intel-2020/compilers_and_libraries_2020.1.217/linux/mpi/intel64/bin/mpiifort
LD          = /opt/intel-2020/compilers_and_libraries_2020.1.217/linux/mpi/intel64/bin/mpiifort
#
DFLAGS      = -D__LIBXSMM  -D__parallel  -D__MKL -D__FFTW3  -D__SCALAPACK -D__LIBINT -D__LIBXC -D__ELPA  -D__GSL -D__PLUMED2 -D__SPGLIB -D__LIBVORI
#
WFLAGS      =
#
FCDEBFLAGS  =
CFLAGS      = -nofor-main -O2 -fopenmp -fp-model precise -funroll-loops -g -qopenmp-simd -traceback -xHost -wd279  $(PROFOPT)    -m64 -I/opt/intel-2020/compilers_and_libraries_2020.1.217/linux/mkl/include -I/opt/intel-2020/compilers_and_libraries_2020.1.217/linux/mkl/include/fftw -I'/opt/software/cp2k-2022.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/opt/software/cp2k-2022.1/tools/toolchain/install/libxc-5.2.3/include' -I'/opt/software/cp2k-2022.1/tools/toolchain/install/libxsmm-1.17/include' -I'/opt/software/cp2k-2022.1/tools/toolchain/install/elpa-2021.11.002/cpu/include/elpa_openmp-2021.11.002/modules' -I'/opt/software/cp2k-2022.1/tools/toolchain/install/elpa-2021.11.002/cpu/include/elpa_openmp-2021.11.002/elpa' -I'/opt/software/cp2k-2022.1/tools/toolchain/install/gsl-2.7/include' -I/opt/software/cp2k-2022.1/tools/toolchain/install/spglib-1.16.2/include -std=c11 -Wall -Wextra -Werror -Wno-vla-parameter -Wno-deprecated-declarations $(DFLAGS)
FCFLAGS     = -nofor-main -O2 -fopenmp -fp-model precise -funroll-loops -g -qopenmp-simd -traceback -xHost -wd279  $(PROFOPT)    -m64 -I/opt/intel-2020/compilers_and_libraries_2020.1.217/linux/mkl/include -I/opt/intel-2020/compilers_and_libraries_2020.1.217/linux/mkl/include/fftw -I'/opt/software/cp2k-2022.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/opt/software/cp2k-2022.1/tools/toolchain/install/libxc-5.2.3/include' -I'/opt/software/cp2k-2022.1/tools/toolchain/install/libxsmm-1.17/include' -I'/opt/software/cp2k-2022.1/tools/toolchain/install/elpa-2021.11.002/cpu/include/elpa_openmp-2021.11.002/modules' -I'/opt/software/cp2k-2022.1/tools/toolchain/install/elpa-2021.11.002/cpu/include/elpa_openmp-2021.11.002/elpa' -I'/opt/software/cp2k-2022.1/tools/toolchain/install/gsl-2.7/include' -I/opt/software/cp2k-2022.1/tools/toolchain/install/spglib-1.16.2/include $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS)
CXXFLAGS    = -O2 -fPIC -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native --std=c++11 $(DFLAGS) -Wno-deprecated-declarations
#
LDFLAGS     =  $(FCFLAGS) -Wl,--enable-new-dtags -L'/opt/intel-2020/compilers_and_libraries_2020.1.217/linux/mpi/intel64/lib/release' -Wl,-rpath='/opt/intel-2020/compilers_and_libraries_2020.1.217/linux/mpi/intel64/lib/release'  -L'/opt/software/cp2k-2022.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/lib' -L'/opt/software/cp2k-2022.1/tools/toolchain/install/libxc-5.2.3/lib' -Wl,-rpath='/opt/software/cp2k-2022.1/tools/toolchain/install/libxc-5.2.3/lib' -L'/opt/software/cp2k-2022.1/tools/toolchain/install/libxsmm-1.17/lib' -Wl,-rpath='/opt/software/cp2k-2022.1/tools/toolchain/install/libxsmm-1.17/lib' -L'/opt/software/cp2k-2022.1/tools/toolchain/install/elpa-2021.11.002/cpu/lib' -Wl,-rpath='/opt/software/cp2k-2022.1/tools/toolchain/install/elpa-2021.11.002/cpu/lib' -L'/opt/software/cp2k-2022.1/tools/toolchain/install/gsl-2.7/lib' -Wl,-rpath='/opt/software/cp2k-2022.1/tools/toolchain/install/gsl-2.7/lib' -L'/opt/software/cp2k-2022.1/tools/toolchain/install/plumed-2.8.0/lib' -Wl,-rpath='/opt/software/cp2k-2022.1/tools/toolchain/install/plumed-2.8.0/lib' -L'/opt/software/cp2k-2022.1/tools/toolchain/install/spglib-1.16.2/lib' -Wl,-rpath='/opt/software/cp2k-2022.1/tools/toolchain/install/spglib-1.16.2/lib' -L'/opt/software/cp2k-2022.1/tools/toolchain/install/libvori-220621/lib' -Wl,-rpath='/opt/software/cp2k-2022.1/tools/toolchain/install/libvori-220621/lib'
LIBS        = -lsymspg -lplumed -ldl -lstdc++ -lz -ldl -lgsl -lelpa_openmp -lxsmmf -lxsmm -ldl -lpthread -lxcf03 -lxc -lint2  -lmpi -lmpicxx  -L/opt/intel-2020/compilers_and_libraries_2020.1.217/linux/mkl/lib/intel64 -Wl,-rpath=/opt/intel-2020/compilers_and_libraries_2020.1.217/linux/mkl/lib/intel64 -lmkl_scalapack_lp64 -Wl,--start-group -lmkl_gf_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_lp64 -Wl,--end-group -lpthread -lm -ldl -lvori -lstdc++ -lstdc++

gog

weitao 发表于 2022-7-21 16:28
请教cp2k2022.1的安装：使用intelmpi+mkl编译
Installation:
1. ./install_cp2k_toolchain.sh --with-sir ...

楼主用的 openmpi+mkl ！编译不过去的就跳过。

shenmh3

cp2k第三步编译时，遇到报错error: undefined reference to '_gfortran_os_error_at'以及/opt/gcc-trunk/include/c++/13.0.0/bits/new_allocator.h:132: error: undefined reference to 'std::__throw_bad_array_new_length()'，请各位大佬指点~