[AMBER] OpenMPI 4 and pmemd.cuda.MPI

From: Jose Christian Flores Canales <jose.chem.au.dk>
Date: Tue, 13 Aug 2019 11:20:31 +0000

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
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Received on Tue Aug 13 2019 - 04:30:03 PDT
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