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:214 [2022/08/03 09:10] hmeij07 [Amber22] |
cluster:214 [2022/08/03 10:05] hmeij07 |
||
---|---|---|---|
Line 531: | Line 531: | ||
</ | </ | ||
- | ** Example script run.centos for cpui or gpu run** (queues mwgpu, exx96) | + | ** Example script run.centos for cpus or gpu run** (queues mwgpu, exx96) |
< | < | ||
Line 641: | Line 641: | ||
==== Amber22 ==== | ==== Amber22 ==== | ||
- | |||
- | First establish a successful run with the **run.rocky** script for Amber20 (listed above). Then change the module in your script. | ||
- | |||
- | < | ||
- | |||
- | module load amber/22 | ||
- | |||
- | # if the module does not show up in the output of your console | ||
- | |||
- | module avail | ||
- | |||
- | # treat your module cache as out of date | ||
- | |||
- | module --ignore_cache avail | ||
- | |||
- | </ | ||
Amber22 is somehow incompatible with CentOS/ | Amber22 is somehow incompatible with CentOS/ | ||
Line 674: | Line 658: | ||
</ | </ | ||
- | First establish a success full run with the **run.centos** script for Amber20 (listed above). Then edit the script and apply these edits. We had to use a specific compatible '' | + | First establish a successful run with the **run.rocky** script for Amber20 (listed above). Then change the module in your script. (for queues amber128 [n78] and test [n100-n101] for gpus and mw128 and tinymem for cpus) |
+ | |||
+ | < | ||
+ | |||
+ | module load amber/22 | ||
+ | |||
+ | # if the module does not show up in the output of your console | ||
+ | |||
+ | module avail | ||
+ | |||
+ | # treat your module cache as out of date | ||
+ | |||
+ | module --ignore_cache avail | ||
+ | |||
+ | </ | ||
+ | |||
+ | First establish a success full run with the **run.centos** script for Amber20 (listed above, for cpus or gpus on queues mwgpu and exx96). | ||
+ | |||
+ | Then edit the script and apply these edits. We had to use a specific compatible '' | ||
< | < | ||
Line 686: | Line 688: | ||
export LD_LIBRARY_PATH=/ | export LD_LIBRARY_PATH=/ | ||
+ | # edit or add correct source line, which and ldd lines just for debugging | ||
###source / | ###source / | ||
###source / | ###source / | ||
Line 691: | Line 694: | ||
which nvcc mpirun python | which nvcc mpirun python | ||
ldd `which pmemd.cuda_SPFP` | ldd `which pmemd.cuda_SPFP` | ||
- | |||
- | # which and ldd just for debugging | ||
</ | </ |