hi
I'm doing energy decomposition in mmpbsa. Since it's really slow running in
serial, so I'm doing the calculation with MMPBSA.MPI on 24 nodes. HOwever,
among the 24 parallel jobs, a few of them terminated unexpectedly. Is there
anyway to rescue the calculation instead of starting from scratch again? I
imagine I could try something like this:
mpiexec_ssh -np 24 MMPBSA.MPI -O -i _MMPBSA_pb_decomp_com.mdin -o
_MMPBSA_complex_pb.mdout.1 -sp complex_wat.prm -cp complex_new.prm -rp
receptor.prm -lp lig.prm -y _MMPBSA_complex.mdcrd.1 -r _MMPBSA_.restrt.1
Or since there is a restart file "_MMPBSA_.restrt.1", can I resume the
calculation?
Also how do i merge all these separate calculations in the end? Thanks!!
Best,
Victor
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Apr 16 2012 - 09:30:03 PDT
