It could. A script could contain anything :-) We can't tell unless you want
to e.g. share it on a pastebin service.
Mark
On Sat, 7 Sep 2019 at 18:09, rajat punia wrote:
> I am using the output (confout.gro) to analyze some results using the same
> script. I think non-existence of confout.gro is
I am using the output (confout.gro) to analyze some results using the same
script. I think non-existence of confout.gro is pausing the script.
Can this be a possible reason?
On Sat, 7 Sep 2019 at 20:06, Mark Abraham wrote:
> Hi,
>
> Such errors do lead to a normal gmx mdrun aborting. So the ques
Hi,
Such errors do lead to a normal gmx mdrun aborting. So the question is more
what is in your script that might affect that?
Mark
On Sat., 7 Sep. 2019, 07:39 rajat punia, wrote:
> Hi, I am trying to run multiple (1000) md simulations using a shell script.
> Some of the simulations (say simul
Hi, I am trying to run multiple (1000) md simulations using a shell script.
Some of the simulations (say simulation no. 56) shows error " lincs
warning: relative constraint deviation after lincs" and get paused there.
In that case, i have to manually abort that particular simulation (using
Ctrl+C)
