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#$ -pe *mpifull 56
module load gromacs/2018.4
mpirun_rsh -np $NSLOTS -hostfile $TMPDIR/machines -export-all gmx mdrun -ntomp 1 -v -c conf30.gro -s topol30.tpr -px pullx30.xvg -pf pullf30.xvg -g md30.log -e ener30.edr -x traj30.xtc -cpi state.cpt -append |
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