Hi,
What do you mean by exactly the same? MD is chaotic, and unless you run
mdrun in its reproducible mode, you will not get reproducibility of a
trajectory. gmxcheck may help you discover what you have actually got.
And you might want to upgrade such a prehistoric version of GROMACS ;-)
Mark
On Mon, Mar 16, 2015 at 10:49 PM, Fei Zhang f...@vt.edu wrote:
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 1 steps, the charge density
distribution of 32 cores and 1 core become different.
The compiling environment is: 1) gcc/4.7.22) openmpi/1.6.43)
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
--
Gromacs Users mailing list
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
posting!
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
* For (un)subscribe requests visit
https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
send a mail to gmx-users-requ...@gromacs.org.
--
Gromacs Users mailing list
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
* For (un)subscribe requests visit
https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a
mail to gmx-users-requ...@gromacs.org.
