[gmx-users] Re: inconsistent energy drops

Brad Van Oosten bv07ay at brocku.ca
Thu Aug 8 17:51:11 CEST 2013

FYI I have done some more experimenting on the problem with different
versions and computers running the exact same start .tpr file and this is
what ive found:

Computer A with 4.6.1 or 4.6.3 with MPI = random energy drops
Computer A with 4.6.1 or 4.6.3 without MPI = no random energy drops

Computer B any combination of version/MPI = no random energy drops

I can only conclude that it has something to do with the combination of
libraries linked with the MPI of Computer A when installing gromacs.

Coputer A installed with:
Intel 12.1.3 
cuda 5.0.35 
openmpi 1.6.2 

Coputer B installed with:
gcc  4.7.3
cuda 5.5
openmpi 1.4.5-1ubuntu1

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