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cluster:213 [2022/05/10 19:08] hmeij07 |
cluster:213 [2022/07/25 15:36] hmeij07 [Amber22] |
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scp cottontail2:/ | scp cottontail2:/ | ||
scp cottontail2:/ | scp cottontail2:/ | ||
+ | scp cottontail2:/ | ||
+ | | ||
+ | # / | ||
+ | / | ||
+ | |||
#test | #test | ||
/ | / | ||
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< | < | ||
+ | |||
+ | # First **all the necessary packages ** (yum install...) | ||
| | ||
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# Assume this is Linux: | # Assume this is Linux: | ||
- | # serial, do on heasd node, pull down miniconda, compile, install | + | # serial, do on head node, with miniconda |
cmake $AMBER_PREFIX/ | cmake $AMBER_PREFIX/ | ||
-DCMAKE_INSTALL_PREFIX=/ | -DCMAKE_INSTALL_PREFIX=/ | ||
Line 328: | Line 335: | ||
</ | </ | ||
+ | |||
+ | ==== Amber22 ==== | ||
+ | |||
+ | OpenHPC | ||
+ | |||
+ | < | ||
+ | |||
+ | # First **all the necessary packages ** (yum install...) | ||
+ | |||
+ | | ||
+ | 989 tar xvfj ../ | ||
+ | 993 cd amber20_src/ | ||
+ | 994 cd build/ | ||
+ | 996 vi run_cmake | ||
+ | |||
+ | # Assume this is Linux: | ||
+ | |||
+ | # serial, do on head node, with miniconda true, compile, install | ||
+ | cmake $AMBER_PREFIX/ | ||
+ | -DCMAKE_INSTALL_PREFIX=/ | ||
+ | -DCOMPILER=GNU | ||
+ | -DMPI=FALSE -DCUDA=FALSE -DINSTALL_TESTS=TRUE \ | ||
+ | -DDOWNLOAD_MINICONDA=TRUE \ | ||
+ | 2>&1 | tee cmake.log | ||
+ | ./run_cmake | ||
+ | make install | ||
+ | |||
+ | |||
+ | # Note !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! | ||
+ | The OpenMPI and MPICH system installations provided by CentOS | ||
+ | (i.e., through yum install) | ||
+ | are known to be somehow incompatible with Amber22. | ||
+ | # OUCH !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! | ||
+ | |||
+ | |||
+ | # GO TO node n100 | ||
+ | |||
+ | # copy head node's amber22_src/ | ||
+ | |||
+ | |||
+ | source / | ||
+ | echo $AMBERHOME | ||
+ | |||
+ | # install latest openmpi version | ||
+ | cd amber_src/ | ||
+ | tar xvfj ../ | ||
+ | |||
+ | ./ | ||
+ | |||
+ | |||
+ | |||
+ | # Env | ||
+ | |||
+ | [hmeij@n100 ~]$ module load cuda/11.6 | ||
+ | |||
+ | [hmeij@n100 ~]$ echo $CUDA_HOME | ||
+ | / | ||
+ | |||
+ | [hmeij@n100 ~]$ which nvcc mpicc gcc | ||
+ | / | ||
+ | / | ||
+ | / | ||
+ | |||
+ | |||
+ | |||
+ | |||
+ | |||
+ | |||
+ | # 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 | ||
+ | cd $AMBERHOME | ||
+ | make test.serial | ||
+ | export DO_PARALLEL=" | ||
+ | make test.parallel | ||
+ | export CUDA_VISIBLE_DEVICES=0 | ||
+ | make test.cuda.serial | ||
+ | make test.cuda.parallel | ||
+ | |||
+ | </ | ||
+ | |||
**[[cluster: | **[[cluster: | ||