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

2013-03-14 Thread Chaitali Chandratre
> > 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

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

2013-03-12 Thread Chaitali Chandratre
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 Chan

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

2013-03-11 Thread Chaitali Chandratre
g 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 wrote: > > > On 3/6/13 4:20 AM, Chaitali Chandratre wrote: > >> Dear Sir , >> >> I am new to

[gmx-users] query for gromacs-4.5.4

2013-03-06 Thread Chaitali Chandratre
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, Ch