Ceci est une ancienne révision du document !
CP2K
Submission script
- sub_cp2k.sh
#!/bin/bash #$ -S /bin/bash #$ -N cp2kjob # The name of the job can be changed here #$ -q E5-2667v4deb256A #$ -pe mpi16_debian 16 #$ -V #$ -cwd module purge module use /home/tjiang/modules/lmod module load cp2k/5.1_gcc7.2_avx_pclabaut cat $TMPDIR/machines mpirun -x LD_RUN_PATH -x LIBRARY_PATH -x CPATH -x LD_LIBRARY_PATH -hostfile $TMPDIR/machines -np $NSLOTS cp2k.popt -i md.inp > md.out