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 [2022/08/02 14:40] hmeij07 [Amber22] |
cluster:214 [2022/08/03 13:13] hmeij07 [Amber22] |
||
---|---|---|---|
Line 460: | Line 460: | ||
Amber cmake download fails with READLINE error ... package readline-devel needs to be installed to get past that which pulls in | Amber cmake download fails with READLINE error ... package readline-devel needs to be installed to get past that which pulls in | ||
- | ** Example script run.rocky for cpu or gpu run** (not for queues | + | ** Example script run.rocky for cpu or gpu run** (for queues |
< | < | ||
Line 642: | Line 642: | ||
==== Amber22 ==== | ==== Amber22 ==== | ||
- | First establish a successfull | + | First establish a successful |
< | < | ||
Line 648: | Line 648: | ||
module load amber/22 | module load amber/22 | ||
- | # if the module does not show up in the output of | + | # if the module does not show up in the output of your console |
module avail | module avail | ||
- | # treat your cache as out of date | + | # treat your module |
module --ignore_cache avail | module --ignore_cache avail | ||
Line 658: | Line 658: | ||
</ | </ | ||
- | Amber22 is somehow incompatible with CentOS/ | + | Amber22 is somehow incompatible with CentOS/ |
https:// | https:// | ||
- | " | + | " |
< | < | ||
Line 667: | Line 667: | ||
[hmeij@n79 src]$ echo $AMBERHOME | [hmeij@n79 src]$ echo $AMBERHOME | ||
/ | / | ||
+ | |||
[hmeij@n79 src]$ which mpirun mpicc | [hmeij@n79 src]$ which mpirun mpicc | ||
/ | / | ||
Line 673: | Line 674: | ||
</ | </ | ||
+ | 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 '' | ||
+ | < | ||
+ | |||
+ | # comment out the 2 export lines pointing to openmpi | ||
+ | ##export PATH=/ | ||
+ | ##export LD_LIBRARY_PATH=/ | ||
+ | |||
+ | # additional gcc 6.5.0 | ||
+ | export PATH=/ | ||
+ | export LD_LIBRARY_PATH=/ | ||
+ | |||
+ | # edit or add correct source line, which and ldd lines just for debugging | ||
+ | ###source / | ||
+ | ###source / | ||
+ | source / | ||
+ | which nvcc mpirun python | ||
+ | ldd `which pmemd.cuda_SPFP` | ||
+ | |||
+ | </ | ||
\\ | \\ |