Dear Amber users,
Could you mind to let me know if we should call up ptraj with mpi like this in supercomputer facilites?
mpirun --machinefile $LSB_DJOB_HOSTFILE -np $NP $AMBERHOME/exe/ptraj xxx.prmtop < in.ptraj > out.log &
Should I use mpirun like sander.mpi does?
Best regards,
Catherine
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Received on Sat Jun 30 2012 - 03:30:02 PDT
