ORCA 6.0.1 built against OpenMPI 4.1.6 in Ubuntu 22.04.2
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Create container
$ docker run -v "/**HOME_DIRECTORY**:/mnt" -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 --shm-size=**YOUR_SYSTEMS_AVAILABLE_MEMORY_SIZE** --privileged -itd --name ORCA kimjoochan/orca:latest /bin/bash
$ docker exec -it ORCA /bin/bash
Run single thread calculation via following:
: orca input.inp
For parallel runs, you have to change to non-root user and enter full path to the orca executable.
: su orca
: $ORCA_PATH/orca input.inp
Be sure to address number of cores and available memory per each processing core in MegaBytes in the input file via !pal and %maxCore commands.
Enjoy calculation!
Built from ubuntu:latest via following:
$ docker run -v "/**HOME_DIRECTORY**:/mnt" -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 --shm-size=180G --privileged -itd --name ORCA ubuntu:latest /bin/bash
$ docker exec -it ORCA /bin/bash
: apt-get update
: apt-get upgrade
: apt-get install tzdata sudo vim openssh-client libhwloc-dev cmake g++ gfortran xz-utils
Then openmpi-4.1.6 tar ball was downloaded from the OpenMPI website and moved to /opt/
: tar -xvf openmpi-4.1.6.tar.gz
: cd openmpi-4.1.6
: ./configure --prefix=/usr/local CC=gcc CXX=g++ FC=gfortran
: make all install
: ldconfig
After the complete installation of OpenMPI, ORCA 6.0.1 executables were downloaded and unzipped at /opt/
: tar Jxvf orca_6_0_1_linux_x86-64_shared_openmpi416.tar.xz
Additionally, xtb-6.7.1 was downloaded from Grimme Lab's GitHub.
: tar Jxvf xtb-6.7.1-linux-x86_64.tar.xz
: cp xtb-dist/bin/xtb /opt/orca_6_0_1_linux_x86-64_shared_openmpi416/
Now a non-root user orca was created.
: useradd orca
: passwd -d orca
: usermod -s /bin/bash orca
: usermod -aG sudo orca
Type following lines:
: echo 'export ORCA_PATH="/opt/orca_6_0_1_linux_x86-64_shared_openmpi416"; export PATH="$ORCA_PATH:$PATH"; export LD_LIBRARY_PATH="$ORCA_PATH:$LD_LIBRARY_PATH"' >> /etc/bash.bashrc; source /etc/bash.bashrc
Content type
Image
Digest
sha256:86a593491…
Size
5 GB
Last updated
almost 2 years ago
docker pull kimjoochan/orca:6.0.1