较新版本的CP2K多节点并行速度极慢

djjj148

cokoy 发表于 2022-7-23 01:21
楼主你好，我在主机里用mpich3.4.3（版本与cp2k2022.1的dockfile中一致）运行，仍然是相同的问题...可以 ...

1. #!/bin/bash
   
2. #SBATCH -J cp2k_2022.1
   
3. #SBATCH -p P1
   
4. #SBATCH --nodes=2
   
5. #SBATCH --ntasks-per-node=36
   
6. 
   
7. ulimit -s unlimited

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1. #gcc-11.2.0
   
2. export PATH=$HOME/opt/cp2k/mpi_for_2022.1_gcc11.2/gcc-11.2.0/bin:$PATH
   
3. export LD_LIBRARY_PATH=/lib:/lib64:/usr/lib:/usr/lib64:/usr/local/lib:/usr/local/lib64
   
4. export LD_LIBRARY_PATH=$HOME/opt/cp2k/mpi_for_2022.1_gcc11.2/gcc-11.2.0/lib64:$LD_LIBRARY_PATH
   
5. 
   
6. #mpich-3.4.3
   
7. export MPI_HOME=$HOME/opt/cp2k/mpi_for_2022.1_install_by_gcc11.2.0/mpich-343
   
8. export PATH=$MPI_HOME/bin:$PATH
   
9. export PATH=$PATH:$MPI_HOME/include
   
10. export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:$MPI_HOME/lib
    
11. export MANPATN=$MANPATH:$MPI_HOME/man
    
12. 
    
13. export OMP_NUM_THREADS=2
    
14. mpirun -np 72 singularity exec /public/opt/cp2k/cp2k-2022.1.sif cp2k.psmp cp2k.inp 1>cp2k.out 2>cp2k.err

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