The segmentation fault is highly unusual, and suggests that the
installation of gromacs used a shared library that has now
migrated/changed/whatever. I suggest you discuss that with your system
admins and ask them to re-install, or re-run the GROMACS regression tests,
to check things are OK.
Mark
Hi Justin,
Thank you very much for your reply. I shall try to work my way around and
see.
Kind regards,
Ankita
On Mon, Mar 24, 2014 at 12:12 PM, Justin Lemkul wrote:
>
>
> On 3/24/14, 7:57 AM, Ankita Naithani wrote:
>
>> Hi, so I modified my mdp file which now looks like the following:
>>
>
On 3/24/14, 7:57 AM, Ankita Naithani wrote:
Hi, so I modified my mdp file which now looks like the following:
title= production MD
; Run parameters
integrator= md; leap-frog algorithm
;nsteps= 2000; 0.005 * 2000 = 10 ps or 100 ns
;nsteps= 200
Hi, so I modified my mdp file which now looks like the following:
title= production MD
; Run parameters
integrator= md; leap-frog algorithm
;nsteps= 2000; 0.005 * 2000 = 10 ps or 100 ns
;nsteps= 20; 0.005 * 20 = 1 ns
;dt= 0.00
