On Tue, Mar 31, 2020 at 1:45 AM Miro Astore wrote:
> I got up to 25-26 ns/day with my 4 replica system (same logic scaled
> up to 73 replicas) which I think is reasonable. Could I do better?
>
Hard to say without complete log file. Please share single run and multi
run log files.
>
> mpirun
I got up to 25-26 ns/day with my 4 replica system (same logic scaled
up to 73 replicas) which I think is reasonable. Could I do better?
mpirun -np 48 gmx_mpi mdrun -ntomp 1 -v -deffnm memb_prod1 -multidir
1 2 3 4 -replex 1000
I have tried following the manual but I don't think i'm going it
On Sun, Mar 29, 2020 at 3:56 AM Miro Astore wrote:
> Hi everybody. I've been experimenting with REMD for my system running
> on 48 cores with 4 gpus (I will need to scale up to 73 replicas
> because this is a complicated system with many DOF I'm open to being
> told this is all a silly idea).
>
After much experimentation I managed to run
mpirun -np 48 gmx_mpi mdrun -ntomp 1 -v -deffnm memb_prod1 -multidir
1 2 3 4 -replex 1000
on a single node
at 27 ns/day. This scaled up for 73 replicas on my 190 000 atom system
( using the same logic -np num_sims*12) on our gadi cluster in
On Sun, Mar 29, 2020, at 4:55 AM, Miro Astore wrote:
> Hi everybody. I've been experimenting with REMD for my system running
> on 48 cores with 4 gpus (I will need to scale up to 73 replicas
> because this is a complicated system with many DOF I'm open to being
> told this is all a silly idea).
correction: 99.3% is going into NxN
Ewald Elec. + LJ [F]
On Sun, Mar 29, 2020 at 12:55 PM Miro Astore wrote:
>
> Hi everybody. I've been experimenting with REMD for my system running
> on 48 cores with 4 gpus (I will need to scale up to 73 replicas
> because this is a complicated system with
Hi everybody. I've been experimenting with REMD for my system running
on 48 cores with 4 gpus (I will need to scale up to 73 replicas
because this is a complicated system with many DOF I'm open to being
told this is all a silly idea).
My run configuration is
mpirun -np 4 --map-by numa gmx_mpi
