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标题: 求助cp2k报错使用cp2k 2024版本 [打印本页]

作者
Author: qzm 时间: 2024-4-20 22:28
标题: 求助cp2k报错使用cp2k 2024版本
本帖最后由 qzm 于 2024-4-20 22:34 编辑

环境变量如下
source /opt/intel/compilers_and_libraries_2019.1.144/linux/bin/compilervars.sh intel64
source /opt/intel/compilers_and_libraries_2019.1.144/linux/mkl/bin/mklvars.sh intel64
source /opt/intel/parallel_studio_xe_2019/psxevars.sh
source /opt/intel/profile.d/mpi_intelmpi-5.0.2.044.sh intel64
export PATH=$PATH:/opt/vasp.5.4.4/bin
export PATH=$PATH:/opt/vtstscripts-978
export PATH=$PATH:/opt/openmpi/bin
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/opt/openmpi/lib
export OMPI_ALLOW_RUN_AS_ROOT=1
export OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1
export PATH=$PATH:/opt/qe66/bin
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/opt/intel/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64_lin
export PATH=$PATH:/home/zjx/cp2k/cp2k-2024.1
export CP2K_DATA_DIR=/home/zjx/cp2k/cp2k-2024.1/data
export OMP_STACKSIZE=200M
ulimit -s unlimited
export Multiwfnpath=/home/zjx/Multiwfn/Multiwfn_3.8_dev_bin_Linux
export PATH=$PATH:/home/zjx/Multiwfn/Multiwfn_3.8_dev_bin_Linux
export GNUPLOT=/software/gnuplot
export PATH=/software/gnuplot/bin:$PATH
export MANPATH=/software/gnuplot/share/man/man1:$MANPATH
export PATH=/home/zjx/vaspkit/vaspkit.1.3.0/bin:${PATH}
export PATH=/home/zjx/soft/atomkit.0.8.0/bin:${PATH}

报错如下

RS_GRID| Bounds 3          -10    10             Points:       21

  1592       **  ####  #  #  # ## #    ### ## #    ##  N. Replicas:          1 **
  1593       **  #  #  #  # # #  ###    #  ### # ### N. Procs/Rep:       1 **
  1594       **                         ##                                           **
  1595       **                                     T. Laino  and F. Schiffmann       **
  1596       **                                     2008 - 2015                      **
  1597       *******************************************************************************
  1598       *******************************************************************************

  1599       REPLICA| layout of the replica grid, number of groups                      1
  1600       REPLICA| layout of the replica grid, size of each group                      1
  1601       REPLICA| MPI process to grid (group,rank) correspondence:
  1602       ( 0 : 0, 0)

  1603       VIB| Vibrational Analysis Info

  1604       ===================================================================================
  1605       = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
  1606       = PID 14272 RUNNING AT localhost.localdomain
  1607       = EXIT CODE: 9
  1608       = CLEANING UP REMAINING PROCESSES
  1609       = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
  1610       ===================================================================================
  1611       APPLICATION TERMINATED WITH THE EXIT STRING: Killed (signal 9)

作者
Author: sobereva 时间: 2024-4-21 04:25
振动分析计算量极大，这种体系就用个孱弱的i3-8100 CPU根本没法算

作者
Author: qzm 时间: 2024-4-21 07:48

sobereva 发表于 2024-4-21 04:25
振动分析计算量极大，这种体系就用个孱弱的i3-8100 CPU根本没法算

明白了，谢谢社长

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