On Mon, Apr 24, 2017, Vertika Gautam wrote:
>
> I am performing 3drism (first time) for energy calculation of a
> protein-protein system.
>
> mpirun -np 32 MMPBSA.py.MPI -O -i mmpbsa-rism.in -o
> FINAL_RESULTS_MMPBSA.dat -do FINAL_DECOMP_MMPBSA.dat -sp t.top -cp
> enz-lig.top -rp enz.top -lp lig.top -y c96-100.mdcrd > progress.log 2>&1
OK: if this is not working, try a non-parallel run on a single frame. Look
in the output files for indications of an error.
> CalcError: /opt/amber/amber14/bin/rism3d.snglpnt failed with prmtop lig.top!
> Error occured on rank 29.
> Exiting. All files have been retained.
You should have the rism3d.snglpnt output files available. But it helps to
reduce confusion and help debugging if you run MMPBSA.py instead of
MMPBSA.py.MPI.
....dac
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Received on Mon Apr 24 2017 - 05:00:03 PDT
