Re: [gmx-users] query for gromacs-4.5.4

. Mark On Tue, Mar 12, 2013 at 10:08 AM, Chaitali Chandratre chaitujo...@gmail.com wrote: Sir, Thanks for your reply But the same script runs on some other cluster with apprx same configuration but not on cluster on which I am doing set up. Also job hangs after some 16000

Re: [gmx-users] query for gromacs-4.5.4

effectively. Below about 1000 atoms/core you're wasting your time unless you've balanced the load really well. There is a simulation-system-dependent point below which fatal GROMACS errors are assured. Mark On Tue, Mar 12, 2013 at 6:17 AM, Chaitali Chandratre chaitujo...@gmail.comwrote: Hello Sir

Re: [gmx-users] query for gromacs-4.5.4

for completion I am not clear like whether problem is there in my installation or what? Thanks and Regards, Chaitalij On Wed, Mar 6, 2013 at 5:41 PM, Justin Lemkul jalem...@vt.edu wrote: On 3/6/13 4:20 AM, Chaitali Chandratre wrote: Dear Sir , I am new to this installation and setup area. I need

[gmx-users] query for gromacs-4.5.4

Dear Sir , I am new to this installation and setup area. I need some information for -stepout option for mdrun_mpi and also probable causes for segmentation fault in gromacs-4.5.4. (my node having 64 GB mem running with 16 processes, nsteps = 2000) Thanks in advance. -- With Regards,