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cluster:213 [2022/07/25 13:19] hmeij07 [Amber20] |
cluster:213 [2022/07/25 17:52] hmeij07 [Amber22] |
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< | < | ||
+ | |||
+ | # First **all the necessary packages ** (yum install...) | ||
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< | < | ||
+ | |||
+ | # First **all the necessary packages ** (yum install...) | ||
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-DDOWNLOAD_MINICONDA=TRUE \ | -DDOWNLOAD_MINICONDA=TRUE \ | ||
2>&1 | tee cmake.log | 2>&1 | tee cmake.log | ||
+ | ./run_cmake | ||
+ | make install | ||
- | # Env | + | # Note !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! |
+ | The OpenMPI and MPICH system installations provided by CentOS | ||
+ | (i.e., through yum install) | ||
+ | are known to be somehow incompatible with Amber22. | ||
+ | # OUCH !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! | ||
- | [hmeij@n100 ~]$ module load cuda/11.6 | ||
- | [hmeij@n100 ~]$ echo $CUDA_HOME | + | # GO TO node n100 |
- | /usr/local/cuda | + | |
+ | # copy head node's amber22_src/ | ||
+ | |||
+ | |||
+ | source / | ||
+ | echo $AMBERHOME | ||
+ | |||
+ | # install latest openmpi version | ||
+ | cd amber_src/ | ||
+ | tar xvfj ../ | ||
+ | |||
+ | ./ | ||
- | [hmeij@n100 ~]$ which nvcc mpicc gcc | ||
- | / | ||
- | / | ||
- | / | ||
- | # [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 | # on n100 now, parallel, set miniconda flags to FALSE | ||
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# on n100 just change cuda flag | # on n100 just change cuda flag | ||
+ | module load cuda/11.6 | ||
-CUDA=TRUE | -CUDA=TRUE | ||
./run_cmake | ./run_cmake | ||
make install | make install | ||
+ | |||
+ | |||
+ | |||
+ | |||
+ | [hmeij@n100 ~]$ echo $CUDA_HOME | ||
+ | / | ||
+ | |||
+ | [hmeij@n100 ~]$ which nvcc mpicc gcc | ||
+ | / | ||
+ | / | ||
+ | / | ||
#tests | #tests | ||
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</ | </ | ||
- | |||
- | **[[cluster: | ||
**[[cluster: | **[[cluster: | ||