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job sh torque neams vasp

Guest on 3rd July 2022 05:28:12 AM

  1. #!/bin/bash
  2. #PBS -S /bin/bash
  3. #PBS -V
  4. #PBS -N vrelaxed_x_1    
  5. #PBS -l nodes=1:ppn=12
  6. #PBS -l walltime=300000000
  7. cd $PBS_O_WORKDIR
  8. echo `cat $PBS_NODEFILE > host`
  9. /usr/bin/mpi-selector --unset
  10. /usr/bin/mpi-selector --set openmpi_intel-1.4.2
  11. . /opt/intel/composerxe-2011.2.137/bin/compilervars.sh intel64
  12. export LD_LIBRARY_PATH=/opt/intel/Compiler/11.1/069/lib/intel64:$LD_LIBRARY_PATH
  13.  
  14. MPI=/usr/mpi/intel/openmpi-1.4.2/bin/mpirun
  15. EXE=/home/qpeng/bin/vasp
  16. $MPI --mca btl openib,self -np 12 --machinefile host $EXE

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