NWChem 7.0.2 installed in Ubuntu 20.04 with OpenMPI 4.1.4
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You may generate the container from this image and run it as following:
$ nvidia-docker run -v "/**HOME_DIRECTORY**:/opt" -v "/etc/localtime:/etc/localtime:ro" -e TZ=**YOUR_TIMEZONE** -v "/tmp/.X11-unix:/tmp/.X11-unix" -e QT_X11_NO_MITSHM=1 --env="DISPLAY" --net=host --gpus all --privileged --shm-size=180G -itd --name **CONTAINER_NAME** kimjoochan/nwchem:latest /bin/bash
$ docker exec -it **CONTAINER_NAME** /bin/bash
Next, change to non-root user nwchem by su nwchem command.
Run nwchem via following:
: mpirun -np 32 nwchem *inputfile.nw*
Enjoy computing!
Built from kimjoochan/cuda-openmpi:11.2.2-4.1.4 via following:
$ nvidia-docker run -v "/**HOME_DIRECTORY**:/opt" -v "/etc/localtime:/etc/localtime:ro" -e TZ=Asia/Seoul -v "/tmp/.X11-unix:/tmp/.X11-unix" -e QT_X11_NO_MITSHM=1 --env="DISPLAY" --net=host --gpus all --privileged -itd --shm-size=180G --name NWChem kimjoochan/cuda-openmpi:11.2.2-4.1.4 /bin/bash
$ docker exec -it NWChem /bin/bash
: apt-get update
: apt-get upgrade
: apt-get install tcsh git curl sudo unzip
The NWChem source code tar ball was downloaded from https://github.com/nwchemgit/nwchem/releases and was unzipped & moved to /mnt/
: tar -xvf nwchem-7.0.2-release.revision-b9985dfa-srconly.2020-10-12.tar.bz2
: mv nwchem-7.0.2 /mnt/
Then, NWChem was compiled as following:
: cd /mnt/nwchem-7.0.2/src
: export NWCHEM_TOP=/opt/nwchem-7.0.2
: export NWCHEM_TARGET=LINUX64
: export ARMCI_NETWORK=MPI-PR
: export NWCHEM_MODULES="all python"
: export USE_NOFSCHECK=TRUE
: export USE_NOIO=TRUE
: export MRCC_METHODS=TRUE
: export CCSDTQ=TRUE
: export PYTHONVERSION=3.8
: export BUILD_OPENBLAS=y
: export BLAS_SIZE=8
: export USE_SCALAPACK=y
: export BUILD_SCALAPACK=y
: export SCALAPACK_SIZE=8
: export USE_MPI=y
: export USE_MPIF=y
: export USE_MPIF4=y
: export MPI_LOC=/mnt/openmpi-4.1.4
: make clean
: make nwchem_config
: make -j 32
(This may take a while!)
Following lines were added to the end of the /etc/bash.bashrc file.
export NWCHEM_TOP=/mnt/nwchem-7.0.2
export NWCHEM_TARGET=LINUX64
export PATH=$PATH:$NWCHEM_TOP/bin/$NWCHEM_TARGET
Lastly, a non-root user nwchem was added for mpirun.
: useradd nwchem
: passwd nwchem
: usermod -aG sudo nwchem
Content type
Image
Digest
sha256:15cad8fce…
Size
2.7 GB
Last updated
almost 4 years ago
docker pull kimjoochan/nwchem:7.0.2