Hello:
I've got two GTX690 GPU in a workstation, and I compiled gromacs-4.6.3
with plumed and MPI support. I am trying to run some metadynamics with
mdrun with command:
mdrun_mpi -s md.tpr -v -g md.log -o md.trr -x md.xtc -plumed
plumed2.dat -e md.edr
but mdrun can only use 1 GPU as indicated in the log file:
4 GPUs detected on host node3:
#0: NVIDIA GeForce GTX 690, compute cap.: 3.0, ECC: no, stat: compatible
#1: NVIDIA GeForce GTX 690, compute cap.: 3.0, ECC: no, stat: compatible
#2: NVIDIA GeForce GTX 690, compute cap.: 3.0, ECC: no, stat: compatible
#3: NVIDIA GeForce GTX 690, compute cap.: 3.0, ECC: no, stat: compatible
NOTE: potentially sub-optimal launch configuration, mdrun_mpi started
with less
PP MPI process per node than GPUs available.
Each PP MPI process can use only one GPU, 1 GPUs per node will be
used.
1 GPU auto-selected for this run: #0
I am just wondering how can we use multiple GPU for such kind of jobs?
THX
Albert
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