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cluster:175 [2018/09/22 18:25] hmeij07 [P100 vs GTX & K20] |
cluster:175 [2018/09/26 12:35] hmeij07 [Lammps] |
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==== P100 vs GTX & K20 ==== | ==== P100 vs GTX & K20 ==== | ||
- | ^ ^ P100 ^ GTX ^ K20 ^ | + | ^ ^ P100 ^ GTX ^ K20 |
- | | cores | 3,584 | 3,584 | 2,496 | | + | | cores | 3,584 | 3,584 | 2,496 |
- | | mem | 12/16 | | + | | mem | 12/16 | |
- | | ghz | 2.6 | 1.6 | 0.7 | | + | | ghz | 2.6 | 1.6 | 0.7 |
- | | | + | | |
- | Comparing these GPUs yields the following | + | Comparing these GPUs yields the following |
Credits: This work was made possible, in part, through HPC time donated by Microway, Inc. We gratefully acknowledge Microway for providing access to their GPU-accelerated compute cluster. | Credits: This work was made possible, in part, through HPC time donated by Microway, Inc. We gratefully acknowledge Microway for providing access to their GPU-accelerated compute cluster. | ||
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</ | </ | ||
+ | |||
+ | Look at these gpu temperatures, | ||
==== Lammps ==== | ==== Lammps ==== | ||
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</ | </ | ||
+ | |||
+ | ==== Lammps (PMMA) ==== | ||
+ | |||
+ | Using a material called PMMA (https:// | ||
+ | |||
+ | ^ gpu ^ cpus ^ ns/ | ||
+ | | 1 P100 | 4 | 89 | x4 | 356 | | ||
+ | | 1 GTX | 6 | 90 | x4 | 360 | | ||
+ | | 1 K20 | 6 | 47 | x4 | 188 | | ||
+ | |||
+ | That means the P100 works as well as the GTX. The K20 works at 50% the performance level of the others implying the cpu calculations are the bottleneck. | ||
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==== Gromacs ==== | ==== Gromacs ==== | ||
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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 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. | + | 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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localhost, | localhost, | ||
localhost, | localhost, | ||
- | gmx_mpi mdrun -gpu_id 0123 -ntmpi 0 \ | + | gmx_mpi mdrun -gpu_id 0123 -ntmpi |
-s topol.tpr -ntomp 4 -npme 1 -nsteps 20000 -pin on -nb gpu | -s topol.tpr -ntomp 4 -npme 1 -nsteps 20000 -pin on -nb gpu | ||