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cluster:213 [2022/07/25 13:34] hmeij07 [Amber22] |
cluster:213 [2022/07/25 18:18] hmeij07 [Amber22] |
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# GO TO node n100 | # GO TO node n100 | ||
- | # install latest openmpi version | + | # copy head node's amber22_src/ |
+ | source / | ||
+ | echo $AMBERHOME | ||
- | # Env | + | # install latest openmpi version |
+ | cd amber_src/ | ||
+ | tar xvfj ../ | ||
- | [hmeij@n100 ~]$ module load cuda/11.6 | + | ./ |
- | [hmeij@n100 ~]$ echo $CUDA_HOME | ||
- | / | ||
- | [hmeij@n100 ~]$ which nvcc mpicc gcc | + | # on n100 now, parallel, set |
- | / | + | |
- | / | + | |
- | / | + | |
- | + | ||
- | # [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 | + | |
- | ./ | + | |
- | make install | + | |
- | # lots and lots of warnings | + | |
- | + | ||
- | # then | + | |
- | source / | + | |
- | + | ||
- | # on n100 now, parallel, set miniconda flags to FALSE | + | |
-MPI=TRUE | -MPI=TRUE | ||
+ | -DDOWNLOAD_MINICONDA=FALSE | ||
./run_cmake | ./run_cmake | ||
make install | make install | ||
# on n100 just change cuda flag | # on n100 just change cuda flag | ||
+ | module load cuda/11.6 | ||
+ | -MPI=TRUE | ||
-CUDA=TRUE | -CUDA=TRUE | ||
+ | -DDOWNLOAD_MINICONDA=FALSE | ||
./run_cmake | ./run_cmake | ||
make install | make install | ||
+ | |||
+ | |||
+ | |||
+ | |||
+ | [hmeij@n100 ~]$ echo $CUDA_HOME | ||
+ | / | ||
+ | |||
+ | [hmeij@n100 ~]$ which nvcc mpicc gcc | ||
+ | / | ||
+ | / | ||
+ | / | ||
#tests | #tests |