I forgot to add this: Amber18.
Cheers
Jose
________________________________
From: Jose Christian Flores Canales
Sent: Tuesday, August 13, 2019 1:20:31 PM
To: amber.ambermd.org
Subject: OpenMPI 4 and pmemd.cuda.MPI
Dear Amberites,
I would like to verify if it is perfectly ok to compile pmemd.cuda.MPI with openMPI 4.0.1.
pmemd.cuda.MPI was compiled with the following:
cuda/9.1.85
gcc/6.5.0
openmpi/4.0.1
There were no errors during compilation, and during tests there were no failed ones, but a diff warning:
possible FAILURE: check rem.out.001.dif
/home/canales/sources/amber18/test/cuda/remd/rem_2rep_pme
113c113
< Etot = -4610.5907 EKtot = 1085.6208 EPtot = -5696.2116
---
> Etot = -4610.5907 EKtot = 1085.6209 EPtot = -5696.2116
The node has 2 Tesla P100 GPUs, and drivers 390.30. I would like to know if I can go ahead with production runs.
Thank you,
Jose
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Aug 13 2019 - 04:30:04 PDT
