Hi!
I have a Palit 3GB GTX 580 GPU card to simulate about ~ 140 000 atoms.
However, after an mdrun-gpu simulation of 5000 timesteps (each time step =
0.002), the log file starts to show NaN in the energy values.
How do I fix this?
Regards,
Adam
ps. The same system runs well in a conventional CPU-based mdrun. So I don't
think its due to the system blowing up.
pps. The GPU card reaches a temperature of ~ 88 degrees celsius after 5 minutes
of simulation. Could this be the problem? However, I have another GPU card (MSI
1.5GB GTX 580) that works well with a smaller system (100 000 atoms) even at 85
degrees celsius.
--
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
