[gmx-users] checkpoint file
joojoojooon at gmail.com
Mon Aug 13 22:34:25 CEST 2012
I am using the same line, but it crashes...Is that because my trr
files is big that it cand append the files? It was ~ 40 GB when crash
I am using 4.5.4. I tried both with and without -append.
On 13 August 2012 16:19, Justin Lemkul <jalemkul at vt.edu> wrote:
> On 8/13/12 4:16 PM, Juliette N. wrote:
>> Sorry Justin, but I dont see whats happening...
>> Do I have to remove mpi or -np from the line while using -cpi *.cpt ?
> No, you don't. All you should need (provided the .cpt file is valid, which
> it appears to be from the gmxcheck output from before) is:
> mpirun -np 8 mdrun_mpi -deffnm md -cpi -append
> Justin A. Lemkul, Ph.D.
> Research Scientist
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
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