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--- cluster:175 [2018/09/23 12:07]
hmeij07 [P100 vs GTX & K20]
+++ cluster:175 [2018/09/23 12:23]
hmeij07 [Gromacs]
@@ Line 74: / Line 74: @@
 Gromacs has shown vastly improved performance between versions. v5 delivered about 20 ns/day per K20 server and 350 ns/day on GTX server. v2018 delivered 75 ns/day per K20 server and 900 ns/day on GTX server. A roughly 3x improvement.
-On the P100 test node, I could not invoke the multidir option of gromacs (have run it on GTX, weird). The utilization of the gpu drops as more and more gpus are deployed.  The optimum performance was with dual gpus achieving 36 ns/day. Four one gpu jobs would deliver 136 ns/day/server, far short of the 900 ns/day for our GTX server. (We only have dual P100 nodes quoted).
+On the P100 test node, I could not invoke the multidir option of gromacs (have run it on GTX, weird). The utilization of the gpu drops as more and more gpus are deployed.  The optimum performance was with dual gpus achieving 36 ns/day. Four one gpu jobs would deliver 120 ns/day/server, far short of the 900 ns/day for our GTX server. (We only have dual P100 nodes quoted).
 <code>
@@ Line 83: / Line 83: @@
 localhost,localhost,localhost,localhost,localhost,localhost,\
 localhost,localhost,localhost,localhost,localhost,localhost,localhost \
-gmx_mpi mdrun -gpu_id 0123 -ntmpi 0 \
+gmx_mpi mdrun -gpu_id 0123 -ntmpi 0 -nt 0 \
  -s topol.tpr -ntomp 4 -npme 1 -nsteps 20000 -pin on -nb gpu

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