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cluster:213 [2022/07/25 09:51] hmeij07 [Amber22] |
cluster:213 [2022/07/25 14:18] hmeij07 [Amber22] |
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# GO TO node n100 | # GO TO node n100 | ||
+ | |||
+ | # copy head node's amber22_src/ | ||
+ | |||
+ | |||
+ | source / | ||
+ | echo $AMBERHOME | ||
# install latest openmpi version | # install latest openmpi version | ||
- | # copy head node's amber22_source/ to n100 | + | cd amber_src/Ambertools/ |
+ | tar xvfj ../ | ||
+ | ./ | ||
+ | |||
+ | # on n100 now, parallel, set | ||
+ | -MPI=TRUE | ||
+ | -DDOWNLOAD_MINICONDA=FALSE | ||
+ | ./run_cmake | ||
+ | make install | ||
+ | |||
+ | # on n100 just change cuda flag | ||
+ | module load cuda/11.6 | ||
+ | -MPI=TRUE | ||
+ | -CUDA=TRUE | ||
+ | -DDOWNLOAD_MINICONDA=FALSE | ||
+ | ./run_cmake | ||
+ | make install | ||
- | # Env | ||
- | [hmeij@n100 ~]$ module load cuda/11.6 | ||
[hmeij@n100 ~]$ echo $CUDA_HOME | [hmeij@n100 ~]$ echo $CUDA_HOME | ||
Line 389: | Line 409: | ||
/ | / | ||
/ | / | ||
- | |||
- | # [FIXED} cmake error on conda install, set to FALSE | ||
- | # OS native python, install on n[100-101] | ||
- | -- Python version 3.9 -- OK | ||
- | -- Found PythonLibs: / | ||
- | -- Checking for Python package numpy -- not found | ||
- | -- Checking for Python package scipy -- not found | ||
- | -- Checking for Python package matplotlib -- not found | ||
- | -- Checking for Python package setuptools -- found | ||
- | [END FIXED] | ||
- | |||
- | # mpi & cuda FALSE builds serial | ||
- | ./run_cmake | ||
- | make install | ||
- | # lots and lots of warnings | ||
- | |||
- | # then | ||
- | source / | ||
- | |||
- | # on n100 now, parallel, set miniconda flags to FALSE | ||
- | -MPI=TRUE | ||
- | ./run_cmake | ||
- | make install | ||
- | |||
- | # on n100 just change cuda flag | ||
- | -CUDA=TRUE | ||
- | ./run_cmake | ||
- | make install | ||
#tests | #tests |