Dear AMBER developers,
I'm trying to run an MMPBSA.py.MPI job but i got the following error:
MMPBSA_Error: Could not find necessary program [mmpbsa_py_energy]
Error occured on rank 0.
Exiting. All files have been retained.
I tried to to set the path of the (mmpbsa_py_energy) program explicitly in the script but this didn't solve the problem.
export PATH=/lustre/projects/p012_swin/mahmed/HER2/pbsa_test:$PATH
I'm noticing that the serial version has the program in ($AmberTools/bin) but the parallel version does't have it
We tried to re-install MMPBSA by "make install" or "make parallel" but this didn't solve the problem.
Any suggestion will be appreciated
Regards
Marawan
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Received on Wed Jan 02 2013 - 21:30:02 PST
