Sikandar Mashayak wrote:
Hi
I have gromacs input files for md simulation, with these set up files
(*.mdp,*.top,*.itp *.gro), I can successfully run grompp and mdrun on
one machine, but when I move it to other machine, I get segmentation
fault when I do mdrun. Both the machines have exactly same types of
installation of gromacs 4.0.7 . Also, I can run water tutorials
successfully on both the machines.
So what could be the source of segmentation fault?
MD is chaotic, so you may not get the same result every time you run a
simulation. Since you've not said how quickly the seg fault occurs it is
exceptionally hard to diagnose. Generally, seg faults with mdrun occur because
the system crashes from an instability. Without substantially more information
(system contents, .mdp settings, relevant log file output, etc) there is not
much more to suggest.
-Justin
thanks
sikandar
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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