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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Received on Sun Jun 21 2020 - 11:30:03 PDT
