[gmx-users] Inconsistency of multicore simulations in Gromacs 4.5.3

[Fei Zhang]

Dear all,

Sorry to interrupt.

I encountered a problem while using Gromacs 4.5.3 with mpi to simulate
ionic liquid constrained between two constant charged electrodes. However
when I use 1 core and 32 cores to run same simulation (with same .tpr
file), the charge density distribution of the first 3000 steps are exactly
the same, however later, in about 10000 steps, the charge density
distribution of 32 cores and 1 core become different.

The compiling environment is: 1) gcc/4.7.2    2) openmpi/1.6.4    3)
fftw/3.3.4(double precision).

I am quite confused about it and wonder if anyone else has encountered the
same problem.

Best Regards,

Fei