Thank you Vinicius, that simply works in this case !
Santo
On Sun, 21 Jun 2020 at 14:20, Cruzeiro,Vinicius Wilian D <vwcruzeiro.ufl.edu>
wrote:
> Hi,
>
> pH-REMD must be run with an even number of replicas, so you will do either
> add or remove one pH value. Also, pmemd.MPI needs at least two CPUs per
> replica, thus the values on the -n flag needs to be at least 2 times the
> value of your -ng flag.
>
> If you still have problems after fixing that, try to run the pmemd.MPI
> command directly and see what error you get.
>
> I hope this helps,
> 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>
>
> On Jun 21, 2020, at 9:37 AM, Kolattukudy P. Santo <santotheophys.gmail.com>
> wrote:
>
> srun --kill-on-bad-exit -n 5 --mpi=pmi2
>
> /projects/community/gcc/5.4/mvapich2/2.2/cuda/9.0/amber/18/kholodvl/bin/pmemd.MPI
> -ng 5 -groupfile groupfile.temporary
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--
Best,
KP Santo
--------------------------------------------------------------
Dr. Kolattukudy P. Santo
Post doctoral Associate
Department of Chemical and Biochemical Engineering
Rutgers, The State University of New Jersey
New Brunswick, New jersey
USA
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Received on Sun Jun 21 2020 - 12:00:02 PDT
