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cluster:175 [2018/09/22 12:47] hmeij07 [Lammps] |
cluster:175 [2018/09/22 12:55] hmeij07 [Gromacs] |
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On our GTX server best performance was a ratio of 16:4 cpu:gpu for 932,493 tau/day (11x faster than our K20). However scaling the job to a ratio of cpu:gpu of 4:2 yields 819,207 tau/day which means a quad server can deliver about 1.6 million tau/day. | On our GTX server best performance was a ratio of 16:4 cpu:gpu for 932,493 tau/day (11x faster than our K20). However scaling the job to a ratio of cpu:gpu of 4:2 yields 819,207 tau/day which means a quad server can deliver about 1.6 million tau/day. | ||
- | A single P100 gpu beats this easily coming in at 2.6 million tau/day. Spreading the problem over more gpus did raise overall performance to 3.3 million tau/day. However, four cpu:gpu 1:1 jobs would achieve slightly over 10 million tau/day. That is almost 10x faster than the GTX server. | + | A single P100 gpu beats this easily coming in at 2.6 million tau/day. Spreading the problem over more gpus did raise overall performance to 3.3 million tau/day. However, four cpu:gpu 1:1 jobs would achieve slightly over 10 million tau/day. That is almost 10x faster than our GTX server. |
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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. | 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 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. | + | 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. |
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- | gpu=4 mpi=25 ntomp=4 -npme 1 | + | gpu=4 mpi=25 |
Performance: | Performance: | ||
gpu=3 (same) | gpu=3 (same) | ||
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+ | ==== What to Buy ==== | ||
+ | |||
+ | * Amber folks: does not matter | ||
+ | * Lammps folks: P100 nodes please | ||
+ | * Gromacs folks: GTX nodes please | ||
+ | |||
+ | Remember that GTX gpus placed in Data Center voids their warranty. | ||
+ | |||
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