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cluster:175 [2018/09/22 12:50] hmeij07 [Gromacs] |
cluster:175 [2018/09/23 12:07] hmeij07 [P100 vs GTX & K20] |
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**[[cluster: | **[[cluster: | ||
- | ==== GTX vs P100 & K20 ==== | + | ==== P100 vs GTX & K20 ==== |
- | Comparing these GPUs yields the following | + | ^ ^ P100 ^ GTX ^ K20 ^ ^ |
+ | | cores | 3,584 | 3,584 | 2,496 | count | | ||
+ | | mem | 12/16 | 11 | 5 | gb | | ||
+ | | ghz | 2.6 | 1.6 | 0.7 | speed | | ||
+ | | flops | 4.7/ | ||
+ | |||
+ | 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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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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- | 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. | ||
+ | |||
\\ | \\ |