diff --git a/.github/workflows/nwchem-shifter.yml b/.github/workflows/nwchem-shifter.yml index 265fe8d..13d959c 100644 --- a/.github/workflows/nwchem-shifter.yml +++ b/.github/workflows/nwchem-shifter.yml @@ -29,7 +29,7 @@ jobs: with: path: | ~/cache - key: ${{ matrix.folder}}-$${ matrix.branch}}-cache-v005 + key: ${{ matrix.folder }}-${{ matrix.branch }}-cache-v005 - name: Set up Docker Buildx uses: docker/setup-buildx-action@v2 - name: Login to GitHub Container Registry diff --git a/nwchem-dev.mpipr.nersc.mpich4/Dockerfile b/nwchem-dev.mpipr.nersc.mpich4/Dockerfile index 72e5d54..b714210 100644 --- a/nwchem-dev.mpipr.nersc.mpich4/Dockerfile +++ b/nwchem-dev.mpipr.nersc.mpich4/Dockerfile @@ -26,7 +26,7 @@ ARG FC ARG NWCHEM_BRANCH ARG GITHUB_REPOSITORY_OWNER ARG ARMCI_NETWORK -ENV FC=$FC +ENV FC=${FC} ENV NWCHEM_BRANCH=$NWCHEM_BRANCH ENV GITHUB_REPOSITORY_OWNER=$GITHUB_REPOSITORY_OWNER ENV ARMCI_NETWORK=$ARMCI_NETWORK @@ -85,7 +85,7 @@ RUN apt-get update \ && echo "VERSIONGT9 is " $VERSIONGT9 \ && echo "FFLAGS_IN is " $FFLAGS_IN \ && echo "FFLAGS_IN is " $FFLAGS_IN >& nvcc.out && cat nvcc.out && rm nvcc.out \ - && wget https://developer.download.nvidia.com/compute/cuda/repos/ubuntu2004/x86_64/cuda-keyring_1.0-1_all.deb \ + && wget --progress=dot:giga https://developer.download.nvidia.com/compute/cuda/repos/ubuntu2004/x86_64/cuda-keyring_1.0-1_all.deb \ && dpkg -i cuda-keyring_1.0-1_all.deb \ && apt-get update \ && apt-get -y install cuda-nvcc-"$CUDA_VERSION_MAJOR"-"$CUDA_VERSION_MINOR" cuda-cudart-dev-"$CUDA_VERSION_MAJOR"-"$CUDA_VERSION_MINOR" \ @@ -96,11 +96,9 @@ RUN apt-get update \ && echo 'checking cache #2 ' \ && if [[ -f /tmp/mpich.tar.bz2 ]]; then cd /usr/local ; tar xjf /tmp/mpich.tar.bz2; rm -rf /tmp/mpich.tar.bz2 ; \ else echo 'downloading mpich source' ; \ - wget https://www.mpich.org/static/downloads/$mpich/$mpich_prefix.tar.gz ; \ - tar xzf $mpich_prefix.tar.gz ; \ - echo 'lslslsls ' $(ls -lrta) ;\ + wget --progress=dot:giga https://www.mpich.org/static/downloads/$mpich/$mpich_prefix.tar.gz -O - | tar xzf - ; \ cd $mpich_prefix || { echo "Failure"; exit 1; } ;\ - FFLAGS=$FFLAGS_IN ./configure ; \ + FFLAGS=$FFLAGS_IN ./configure ; \ echo 'redirecting output to make.log' ; \ make -j 4 FFLAGS=$FFLAGS_IN >& make.log ; \ echo 'mpich compiled' ; \ diff --git a/nwchem-dev.mpipr.nersc/Dockerfile b/nwchem-dev.mpipr.nersc/Dockerfile index 65847c5..25c4a88 100644 --- a/nwchem-dev.mpipr.nersc/Dockerfile +++ b/nwchem-dev.mpipr.nersc/Dockerfile @@ -9,7 +9,7 @@ FROM ubuntu:focal -MAINTAINER Edoardo Apra +LABEL maintainer="Edoardo Apra " LABEL org.opencontainers.image.description "NWChem Shifter image built with Mpich 3.3" @@ -22,6 +22,14 @@ COPY Dockerfile cache* /tmp/ ARG DEBIAN_FRONTEND=noninteractive ARG USE_OPENMP_VALUE +ARG FC +ARG NWCHEM_BRANCH +ARG GITHUB_REPOSITORY_OWNER +ARG ARMCI_NETWORK +ENV FC=${FC} +ENV NWCHEM_BRANCH=$NWCHEM_BRANCH +ENV GITHUB_REPOSITORY_OWNER=$GITHUB_REPOSITORY_OWNER +ENV ARMCI_NETWORK=$ARMCI_NETWORK ARG mpich=3.3 ARG mpich_prefix=mpich-$mpich ARG CUDA_VERSION_MAJOR=11 \ @@ -58,11 +66,15 @@ ENV ARMCI_NETWORK=MPI-PR NWCHEM_TOP="/opt/nwchem" \ #ENV MRCC_METHODS=y #ENV CCSDTQ=y #ENV CCSDTLR=y -SHELL ["/bin/bash","-c"] +SHELL ["/bin/bash", "-o", "pipefail", "-c"] RUN apt-get update \ && apt-get -y upgrade \ && apt-get install -y g++ gfortran make ssh patch curl rsync wget unzip perl git file python3 python3-dev bzip2 tar gnupg2 \ - && rm -f nvcc.out && echo " Checking gfortran options " >& nvcc.out && cat nvcc.out && rm nvcc.out \ + && rm -f nvcc.out && echo " Checking gfortran options " >& nvcc.out && cat nvcc.out && rm nvcc.ou && echo FCFCFC is $FC \ + && echo NWCHEM_BRANCH is $NWCHEM_BRANCH \ + && echo GITHUB_REPOSITORY_OWNER is $GITHUB_REPOSITORY_OWNER \ + && echo ARMCI_NETWORK is $ARMCI_NETWORK \ +t \ && VERSION=`gfortran -dumpversion | cut -f1 -d. ` \ && echo "VERSION is " $VERSION >& nvcc.out && cat nvcc.out && rm nvcc.out \ && echo "expr is " `which expr` >& nvcc.out && cat nvcc.out && rm nvcc.out \ @@ -102,7 +114,7 @@ RUN apt-get update \ && echo 'cloning nwchem source *** ' || true \ && cd /opt \ && rm -rf nwchem || true \ - && git clone --depth 1 https://github.com/nwchemgit/nwchem.git \ + && git clone -b $NWCHEM_BRANCH --depth 1 https://github.com/${GITHUB_REPOSITORY_OWNER}/nwchem.git \ && if [[ "$USE_OPENMP_VALUE" != "N" ]]; then export USE_OPENMP="$USE_OPENMP_VALUE" ; fi \ && echo " USE_OPENMP value is " $USE_OPENMP \ && cd nwchem/src \ @@ -147,7 +159,7 @@ ENV FFIELD=amber \ CHARMM_S=${NWCHEM_TOP}/src/data/charmm_s/ \ CHARMM_X=${NWCHEM_TOP}/src/data/charmm_x/ \ CUDA_VERSION_MAJOR=11 \ - CUDA_VERSION_MINOR=5 \ + CUDA_VERSION_MINOR=8 \ LD_LIBRARY_PATH=/usr/local/cuda-"$CUDA_VERSION_MAJOR"."$CUDA_VERSION_MINOR"/lib64 \ PATH=/usr/bin:/bin:/usr/sbin:/sbin:/usr/local/cuda-"$CUDA_VERSION_MAJOR"."$CUDA_VERSION_MINOR"/bin:${NWCHEM_TOP}/bin/LINUX64:/usr/local/bin diff --git a/nwchem-dev.mpipr.nersc_old/Dockerfile b/nwchem-dev.mpipr.nersc_old/Dockerfile index c8d3408..ce54de1 100644 --- a/nwchem-dev.mpipr.nersc_old/Dockerfile +++ b/nwchem-dev.mpipr.nersc_old/Dockerfile @@ -1,3 +1,4 @@ + #based on earlier work by Vladimir Konjkov # # Create the image with the command @@ -57,7 +58,7 @@ RUN apt-get update \ && apt-get -y upgrade \ && apt-get install -y g++ gfortran make ssh patch curl wget unzip perl git file python3 python3-dev \ && apt-get clean \ - && wget https://www.mpich.org/static/downloads/$mpich/$mpich_prefix.tar.gz && \ + && wget --progress=dot:giga https://www.mpich.org/static/downloads/$mpich/$mpich_prefix.tar.gz && \ tar xvzf $mpich_prefix.tar.gz && \ cd $mpich_prefix && \ FFLAGS=-fallow-argument-mismatch ./configure && \