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cj4566

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[求助] pwscf并行计算时总是隔一段时间重新开始

我让学校网管帮我装了并行的pwscf，我对怎么编译并行不懂，用来计算小的体系的时候运行正常，但是算大体系的时候总是运行十几分钟之后重新提交任务，也不报错，不停重复。大家知道这会是什么原因吗？谢谢了！！！下面是我提交的任务脚本：
#!/bin/bash -l
#PBS -N MPI
#PBS -l walltime=20:00:00
#PBS -l select=3:ncpus=16:mem=120gb
module load quantum/5.0.MPT
cd $PBS_O_WORKDIR
mpiexec -n 48 pw.x < ZnO-k01.in > ZnO-k01.out

输出文件的开头：
   Program PWSCF v.5.0       starts on 10Jul2012 at 16:24:40

   This program is part of the open-source Quantum ESPRESSO suite
   for quantum simulation of materials; please cite
      "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
      URL http://www.quantum-espresso.org",
   in publications or presentations arising from this work. More details at
   http://www.quantum-espresso.org/quote.php

   Parallel version (MPI & OpenMP), running on 768 processor cores
   Number of MPI processes:             48
   Threads/MPI process:                16
   R & G space division:  proc/pool = 48

   Current dimensions of program PWSCF are:
   Max number of different atomic species (ntypx) = 10
   Max number of k-points (npk) =  40000
   Max angular momentum in pseudopotentials (lmaxx) =  3
   Waiting for input...
   Reading input from standard input
   Message from routine iosys:
   pot_extrapolation='second_order' not available, using 'atomic'
   Message from routine iosys:
   wfc_extrapolation='second_order' not available, using 'atomic'

   Subspace diagonalization in iterative solution of the eigenvalue problem:
   scalapack distributed-memory algorithm (size of sub-group:  4*  4 procs)

   Parallelization info
   --------------------
   sticks: dense  smooth    PW    G-vecs: dense smooth    PW
   Min       869    348    87             364063 92078 11515
   Max       870    349    88             364082 92147 11528
   Sum    41737 16729 4177          17475363  4421473  552847

总是运行一会就重新提交任务，输出文件结尾也看不到错误。

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