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cluster:214 [2022/08/02 14:25] hmeij07 [Amber22] |
cluster:214 [2022/08/03 09:59] hmeij07 [Amber22] |
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==== Amber22 ==== | ==== Amber22 ==== | ||
- | First establish a successfull run with the **run.rocky** | + | Amber22 is somehow incompatible |
+ | |||
+ | https:// | ||
+ | " | ||
< | < | ||
- | module load amber/22 | + | [hmeij@n79 src]$ echo $AMBERHOME |
+ | / | ||
- | # if the module does not show up in the output of | + | [hmeij@n79 src]$ which mpirun mpicc |
+ | / | ||
+ | / | ||
- | module avail | + | </ |
- | # treat your cache as out of date | + | First establish a successful run with the **run.rocky** script for Amber20 (listed above). Then change the module in your script. |
- | module --ignore_cache avail | + | < |
- | </code> | + | module load amber/22 |
- | Amber22 is somehow incompatible with CentOS/ | + | # if the module does not show up in the output of your console |
- | https:// | + | module avail |
- | " | + | |
- | < | + | # treat your module cache as out of date |
- | [hmeij@n79 src]$ echo $AMBERHOME | + | module --ignore_cache avail |
- | / | + | |
- | [hmeij@n79 src]$ which mpirun mpicc | + | |
- | / | + | |
- | / | + | |
</ | </ | ||
- | First establish a successfull | + | First establish a success full run with the **run.centos** script for Amber20 (listed above). Then edit the script |
< | < | ||
# comment out the 2 export lines pointing to openmpi | # comment out the 2 export lines pointing to openmpi | ||
- | # mpi is setup by sourcing the amber.sh file | + | ##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` | ||
</ | </ |