Aha, yes, I forget a restrain file....
btw, I only have 2 GPU in my GPU workstation, it seems that the
following command line doesn't work:
mpirun -np 2 $AMBERHOME/bin/pmemd.cuda.MPI -ng 24 -groupfile
infile/equilibrate.groupfile
Amber asked for at least 24 GPU for the above job.....So I am just
wondering is there anyway to make it work? If yes, it will fasten the
whole simulation dramatically.....
thanks again...
Albert
On 10/10/2017 04:41 PM, Cruzeiro,Vinicius Wilian D wrote:
> Hello Albert,
>
> Is there an error message at the end of your mdout files? If so, what is it?
>
> Best,
>
>
> VinÃcius Wilian D Cruzeiro
>
> PhD Candidate
> Department of Chemistry, Physical Chemistry Division
> University of Florida, United States
>
> Voice: +1(352)846-1633<tel:+1(352)846-1633>
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Received on Tue Oct 10 2017 - 08:00:03 PDT
