[gmx-users] Re: fluctuation of energy in rerun

[Brad Van Oosten]

Hello Nilesh,

it sounds like you have a similar problem to mine, except my original run
has large energy fluctuations and the rerun does not.  By chance is your
gromacs version installed with mpi on? i think i have narrowed my problem to
a bug in the installation with mpi.

If you search for my "inconsistent energy drops" post from about a month ago
you can see my report on what ive observed and see if it matches your
problem.

Brad





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