[gmx-users] g_msd bug

Sławomir Stachura stachura.slawomir at gmail.com
Mon Jun 27 15:15:39 CEST 2011


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


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