cluster:175
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cluster:175 [2018/09/26 12:49] hmeij07 [Lammps (PMMA)] |
cluster:175 [2018/09/26 20:23] hmeij07 [What to Buy] |
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| + | ==== Gromacs 2018.3 ==== | ||
| + | |||
| + | The multidir not running in Gromacs 2018 is a bug in the code clashing with the call MPI_Barrier (communication timing error). | ||
| + | |||
| + | < | ||
| + | |||
| + | # multidir -gpu_id 0123 with four simultaneous gromacs processes | ||
| + | |||
| + | -np 8 -ntomp | ||
| + | 01/ | ||
| + | 02/ | ||
| + | 03/ | ||
| + | 04/ | ||
| + | |||
| + | -np 16 -ntomp | ||
| + | 01/ | ||
| + | 02/ | ||
| + | 03/ | ||
| + | 04/ | ||
| + | |||
| + | multidir -gpu_id 00112233 with eight simultaneous gromacs processes | ||
| + | sharing the gpus, 2 processes per gpu | ||
| + | |||
| + | -np 8 -ntomp | ||
| + | Error in user input: | ||
| + | The string of available GPU device IDs ' | ||
| + | device IDs | ||
| + | |||
| + | </ | ||
| + | |||
| + | That last error when loading multiple processes per gpu is *not* according to their documentation. So the multidir performance is similar to previous single dir performance but still lags GTX performance by quite a bit. Albeit, there is room in utilization rate of the gpus. | ||
| + | |||
| ==== What to Buy ==== | ==== What to Buy ==== | ||
| * Amber folks: does not matter | * Amber folks: does not matter | ||
| - | * Lammps folks: P100 nodes please | + | * Lammps folks: P100 nodes please, although in hybrid runs does not matter |
| * Gromacs folks: GTX nodes please | * Gromacs folks: GTX nodes please | ||
cluster/175.txt ยท Last modified: 2018/11/29 18:00 by hmeij07
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