[gmx-users] difference in potenital energy on desktop and server run

Mirco Wahab mirco.wahab at chemie.tu-freiberg.de
Thu Feb 27 15:15:41 CET 2014

Hi Gupta, :

> Is there any problem with server or running on multiple thread.

your system seems to be very small and is probably subject
to strong fluctuations in pressure and/or energy. Could
you please create two directories containing (only) the

- mdp file for input (your md.mdp)
- topology file (your .top file)
- your start configuration (nnn.gro), (file for "grompp .. -c nnn.gro")
- the gromacs-generated mdout.mdp file
- the first 320 Lines of the md.log file (gromacs generated)

of both runs? One for the server, one for the desktp.
You could zip the two direcories into two zip files and
upload somewhere.

Otherwise, there will be almost no chance to find the problem.



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