Hi Slawomir, That's quite a usage of memory! Can you provide more information? Like the number of frames in the trajectory, the command line you used, and the system you ran on?
Cheers, Tsjerk 2011/6/27 Sławomir Stachura <[email protected]>: > Hi GMX Users, > I am writting this email, beacause I think the g_msd program in Gromacs 4.5.4 > bears a problem. I was calculating the MSD od center of mass of POPC in > membrane (system contains 274 POPC lipid molecules in all-atom force field) > from 50 ns trajectory and it seems to consume great amount of memory. With > time of calculations the memory reserves are gradually devoured to the > extent, in my case, of over 600 GB (than my administrator of cluster killed > the process). It seems that it does not release memory and it's pilling > results up with steps in memory. Have you heard of such case? > Best wishes, > Slawomir-- > gmx-users mailing list [email protected] > 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 [email protected]. > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > -- Tsjerk A. Wassenaar, Ph.D. post-doctoral researcher Molecular Dynamics Group * Groningen Institute for Biomolecular Research and Biotechnology * Zernike Institute for Advanced Materials University of Groningen The Netherlands -- gmx-users mailing list [email protected] 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 [email protected]. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
