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job sh sge dong lammps

Guest on 3rd July 2022 05:29:30 AM

  1. #!/bin/bash -v
  2. #$ -S /bin/bash
  3. #$-N lmp
  4. #$-e lmp.err
  5. #$-o lmp.log
  6. #$-cwd
  7. #$ -m b
  8. #$ -m e
  9. cd ${SGE_O_WORKDIR}
  10. #. /opt/intel/composerxe-2011.2.137/bin/compilervars.sh intel64
  11.  
  12. export LD_LIBRARY_PATH=/home/dong/intel/fftw2/lib:$LD_LIBRARY_PATH
  13. export LD_LIBRARY_PATH=/home/dong/intel/composerxe-2011.0.084/mkl/lib/intel64:$LD_LIBRARY_PATH
  14. export LD_LIBRARY_PATH=/home/dong/intel/composerxe-2011.0.084/compiler/lib/intel64/:$LD_LIBRARY_PATH
  15.  
  16. EXE=/home/dong/bin/lammps
  17.  
  18. /home/dong/intel/openmpi/bin/mpirun  -np 2  $EXE < in.lmp

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