This shows you the differences between two versions of the page.
Both sides previous revision Previous revision Next revision | Previous revision Next revision Both sides next revision | ||
cluster:175 [2018/09/26 12:49] hmeij07 [Lammps (PMMA)] |
cluster:175 [2018/10/08 12:57] hmeij07 |
||
---|---|---|---|
Line 2: | Line 2: | ||
\\ | \\ | ||
**[[cluster: | **[[cluster: | ||
+ | |||
+ | As of | ||
+ | --- // | ||
+ | The P100 with 12 GB is end of life, replaced by the P100 16 GB and | ||
+ | The GTX 1080Ti is replaced by the GTX2060Ti (no specs yet and not certified for Amber18, yet) | ||
+ | |||
==== P100 vs GTX & K20 ==== | ==== P100 vs GTX & K20 ==== | ||
Line 118: | Line 124: | ||
</ | </ | ||
+ | |||
+ | ==== 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 | ||