buildx failed with: ERROR: failed to build: failed to solve: process "/bin/bash -o pipefail -c ls -lrta /tmp && arch=$(uname -m) ; if [[ \"$arch\" == \"x86_64\" ]] || [[ \"$arch\" == \"aarch64\" ]] || [[ \"$arch\" == \"riscv64\" ]] || [[ \"$arch\" == \"ppc64le\" ]]; then echo \"export NWCHEM_TARGET=LINUX64\" > /tmpfile ; fi && arch_123=$(uname -m|cut -c 1-3); if [[ \"$arch\" == \"i686\" ]] || [[ \"$arch\" == \"i386\" ]] || [[ \"$arch_123\" == \"arm\" ]] ; then echo \"export NWCHEM_TARGET=LINUX\" > /tmpfile ; fi &&. /tmpfile; echo \"NWCHEM_TARGET is \" ${NWCHEM_TARGET} && echo \" defining modules according to CACHE_HIT= $CACHE_HIT and arch=$arch\" && if [[ ${FC} != \"nvfortran\" ]]; then export NWCHEM_MODULES+=\" xtb \"; fi &&\t if [[ \"$arch\" != \"x86_64\" ]]; then if [[ \"$CACHE_HIT\" == \"N\" ]]; then export NWCHEM_MODULES=\"nwdft\"; echo 'smaller build without cache. CACHE_HIT='$CACHE_HIT ; else echo 'large build with cache. CACHE_HIT='$CACHE_HIT ; export NWCHEM_MODULES=\"nwdft driver vib solvation gwmol python tce\" ; fi ; fi &&\t if [[ $(echo $NWCHEM_MODULES |grep xtb) ]] ;then export USE_TBLITE=1; fi &&\t echo \" NWCHEM_MODULES= $NWCHEM_MODULES \" && tries=0 ; until [ \"$tries\" -ge 10 ] ; do apt-get -q=2 update && apt-get -q=2 -y upgrade && apt-get -q=2 install -y --no-install-recommends rsync python3-dev g++ gfortran libopenmpi-dev openmpi-bin make unzip cmake git file wget curl tar bzip2 bc ca-certificates patch pkg-config libssl-dev python-is-python3 \t && break; \t tries=$((tries+1)) ; echo attempt no. $tries ; sleep 30 ; done \t && export PYTHONVERSION=$(python -V| cut -d ' ' -f 2 |cut -d . -f 1-2) \t && echo FCFCFC is ${FC} \t && echo NWCHEM_BRANCH is ${NWCHEM_BRANCH} \t && echo GITHUB_REPOSITORY_OWNER is ${GITHUB_REPOSITORY_OWNER} \t && arch=$(uname -m) \t && echo arch is \"$arch\" \t && arch_dpkg=$(dpkg --print-architecture) \t && if [[ \"$arch\" == \"aarch64\" ]]; then arch_dpkg=\"arm64\"; fi \t && if [[ \"$arch\" == \"x86_64\" ]]; then arch_dpkg=\"amd64\"; fi \t && nv_year=2022 && nv_major=22 && nv_minor=9 && nverdot=\"$nv_major\".\"$nv_minor\" && nverdash=\"$nv_major\"-\"$nv_minor\" \t && if [[ \"$FC\" == \"nvfortran\" ]]; then apt-get install -q=2 -y --no-install-recommends libtinfo5 libncursesw5 mpich libmpich-dev; wget --progress=dot:giga https://developer.download.nvidia.com/hpc-sdk/ubuntu/\"$arch_dpkg/\"nvhpc-\"$nverdash\"_\"$nverdot\"_$arch_dpkg.deb >& log1 ; wget --progress=dot:giga https://developer.download.nvidia.com/hpc-sdk/ubuntu/$arch_dpkg/nvhpc-\"$nv_year\"_\"$nverdot\"_\"$arch_dpkg\".deb >& log2 ; tail -n 2 log1 log2; ls -lrt nv*deb; dpkg -i nvhpc*deb ; \t /opt/nvidia/hpc_sdk/Linux_\"$arch\"/\"$nverdot\"/compilers/bin/makelocalrc -x ; export MPICH_FC=\"$FC\" ; MPIF90=mpif90.mpich ; MPIRUN_PATH=/usr/bin/mpirun.mpich ; update-alternatives --set mpi /usr/bin/mpicc.mpich; update-alternatives --set mpirun /usr/bin/mpirun.mpich; update-alternatives --list mpi ; mpif90 -show; export ARMCI_NETWORK=MPI-TS; rm -f nvhpc*deb ; mkdir -p /opt/lib || true; rsync -av /opt/nvidia/hpc_sdk/Linux_\"$arch\"/\"$nverdot\"/compilers/lib/*.so* /opt/lib/.; unset SCALAPACK_SIZE; unset BUILD_SCALAPACK; export USE_PEIGS=1; fi && export PATH=/opt/nvidia/hpc_sdk/Linux_\"$arch\"/\"$nverdot\"/compilers/bin:\"$PATH\" && export LD_LIBRARY_PATH=/opt/nvidia/hpc_sdk/Linux_\"$arch\"/\"$nverdot\"/compilers/lib:\"$LD_LIBRARY_PATH\" \t && echo \"URL for cloning\" https://github.com/${GITHUB_REPOSITORY_OWNER}/nwchem.git \t && echo ca_certificate=/etc/ssl/certs/ca-certificates.crt > ~/.wgetrc && rm -rf nwchem||true; wget --progress=dot:giga https://github.com/${GITHUB_REPOSITORY_OWNER}/nwchem/tarball/\"$NWCHEM_BRANCH\" -O - | tar -xz --exclude=web --exclude=examples --exclude=doc --exclude=\"nwxc*\" --exclude=\"chem-library-tests\" \t && mv ${GITHUB_REPOSITORY_OWNER}-nwchem-* nwchem && cd nwchem/src && . /tmpfile; echo \"NWCHE

buildx failed with: ERROR: failed to build: failed to solve: process "/bin/bash -o pipefail -c ls -lrta /tmp && arch=$(uname -m) ; if [[ \"$arch\" == \"x86_64\" ]] || [[ \"$arch\" == \"aarch64\" ]] || [[ \"$arch\" == \"riscv64\" ]] || [[ \"$arch\" == \"ppc64le\" ]]; then echo \"export NWCHEM_TARGET=LINUX64\" > /tmpfile ; fi && arch_123=$(uname -m|cut -c 1-3); if [[ \"$arch\" == \"i686\" ]] || [[ \"$arch\" == \"i386\" ]] || [[ \"$arch_123\" == \"arm\" ]] ; then echo \"export NWCHEM_TARGET=LINUX\" > /tmpfile ; fi &&. /tmpfile; echo \"NWCHEM_TARGET is \" ${NWCHEM_TARGET} && echo \" defining modules according to CACHE_HIT= $CACHE_HIT and arch=$arch\" && if [[ ${FC} != \"nvfortran\" ]]; then export NWCHEM_MODULES+=\" xtb \"; fi &&\t if [[ \"$arch\" != \"x86_64\" ]]; then if [[ \"$CACHE_HIT\" == \"N\" ]]; then export NWCHEM_MODULES=\"nwdft\"; echo 'smaller build without cache. CACHE_HIT='$CACHE_HIT ; else echo 'large build with cache. CACHE_HIT='$CACHE_HIT ; export NWCHEM_MODULES=\"nwdft driver vib solvation gwmol python tce\" ; fi ; fi &&\t if [[ $(echo $NWCHEM_MODULES |grep xtb) ]] ;then export USE_TBLITE=1; fi &&\t echo \" NWCHEM_MODULES= $NWCHEM_MODULES \" && tries=0 ; until [ \"$tries\" -ge 10 ] ; do apt-get -q=2 update && apt-get -q=2 -y upgrade && apt-get -q=2 install -y --no-install-recommends rsync python3-dev g++ gfortran libopenmpi-dev openmpi-bin make unzip cmake git file wget curl tar bzip2 bc ca-certificates patch pkg-config libssl-dev python-is-python3 \t && break; \t tries=$((tries+1)) ; echo attempt no. $tries ; sleep 30 ; done \t && export PYTHONVERSION=$(python -V| cut -d ' ' -f 2 |cut -d . -f 1-2) \t && echo FCFCFC is ${FC} \t && echo NWCHEM_BRANCH is ${NWCHEM_BRANCH} \t && echo GITHUB_REPOSITORY_OWNER is ${GITHUB_REPOSITORY_OWNER} \t && arch=$(uname -m) \t && echo arch is \"$arch\" \t && arch_dpkg=$(dpkg --print-architecture) \t && if [[ \"$arch\" == \"aarch64\" ]]; then arch_dpkg=\"arm64\"; fi \t && if [[ \"$arch\" == \"x86_64\" ]]; then arch_dpkg=\"amd64\"; fi \t && nv_year=2022 && nv_major=22 && nv_minor=9 && nverdot=\"$nv_major\".\"$nv_minor\" && nverdash=\"$nv_major\"-\"$nv_minor\" \t && if [[ \"$FC\" == \"nvfortran\" ]]; then apt-get install -q=2 -y --no-install-recommends libtinfo5 libncursesw5 mpich libmpich-dev; wget --progress=dot:giga https://developer.download.nvidia.com/hpc-sdk/ubuntu/\"$arch_dpkg/\"nvhpc-\"$nverdash\"_\"$nverdot\"_$arch_dpkg.deb >& log1 ; wget --progress=dot:giga https://developer.download.nvidia.com/hpc-sdk/ubuntu/$arch_dpkg/nvhpc-\"$nv_year\"_\"$nverdot\"_\"$arch_dpkg\".deb >& log2 ; tail -n 2 log1 log2; ls -lrt nv*deb; dpkg -i nvhpc*deb ; \t /opt/nvidia/hpc_sdk/Linux_\"$arch\"/\"$nverdot\"/compilers/bin/makelocalrc -x ; export MPICH_FC=\"$FC\" ; MPIF90=mpif90.mpich ; MPIRUN_PATH=/usr/bin/mpirun.mpich ; update-alternatives --set mpi /usr/bin/mpicc.mpich; update-alternatives --set mpirun /usr/bin/mpirun.mpich; update-alternatives --list mpi ; mpif90 -show; export ARMCI_NETWORK=MPI-TS; rm -f nvhpc*deb ; mkdir -p /opt/lib || true; rsync -av /opt/nvidia/hpc_sdk/Linux_\"$arch\"/\"$nverdot\"/compilers/lib/*.so* /opt/lib/.; unset SCALAPACK_SIZE; unset BUILD_SCALAPACK; export USE_PEIGS=1; fi && export PATH=/opt/nvidia/hpc_sdk/Linux_\"$arch\"/\"$nverdot\"/compilers/bin:\"$PATH\" && export LD_LIBRARY_PATH=/opt/nvidia/hpc_sdk/Linux_\"$arch\"/\"$nverdot\"/compilers/lib:\"$LD_LIBRARY_PATH\" \t && echo \"URL for cloning\" https://github.com/${GITHUB_REPOSITORY_OWNER}/nwchem.git \t && echo ca_certificate=/etc/ssl/certs/ca-certificates.crt > ~/.wgetrc && rm -rf nwchem||true; wget --progress=dot:giga https://github.com/${GITHUB_REPOSITORY_OWNER}/nwchem/tarball/\"$NWCHEM_BRANCH\" -O - | tar -xz --exclude=web --exclude=examples --exclude=doc --exclude=\"nwxc*\" --exclude=\"chem-library-tests\" \t && mv ${GITHUB_REPOSITORY_OWNER}-nwchem-* nwchem && cd nwchem/src && . /tmpfile; echo \"NWCHE

buildx failed with: ERROR: failed to build: failed to solve: process "/bin/bash -o pipefail -c ls -lrta /tmp && arch=$(uname -m) ; if [[ \"$arch\" == \"x86_64\" ]] || [[ \"$arch\" == \"aarch64\" ]] || [[ \"$arch\" == \"riscv64\" ]] || [[ \"$arch\" == \"ppc64le\" ]]; then echo \"export NWCHEM_TARGET=LINUX64\" > /tmpfile ; fi && arch_123=$(uname -m|cut -c 1-3); if [[ \"$arch\" == \"i686\" ]] || [[ \"$arch\" == \"i386\" ]] || [[ \"$arch_123\" == \"arm\" ]] ; then echo \"export NWCHEM_TARGET=LINUX\" > /tmpfile ; fi &&. /tmpfile; echo \"NWCHEM_TARGET is \" ${NWCHEM_TARGET} && echo \" defining modules according to CACHE_HIT= $CACHE_HIT and arch=$arch\" && if [[ ${FC} != \"nvfortran\" ]]; then export NWCHEM_MODULES+=\" xtb \"; fi &&\t if [[ \"$arch\" != \"x86_64\" ]]; then if [[ \"$CACHE_HIT\" == \"N\" ]]; then export NWCHEM_MODULES=\"nwdft\"; echo 'smaller build without cache. CACHE_HIT='$CACHE_HIT ; else echo 'large build with cache. CACHE_HIT='$CACHE_HIT ; export NWCHEM_MODULES=\"nwdft driver vib solvation gwmol python tce\" ; fi ; fi &&\t if [[ $(echo $NWCHEM_MODULES |grep xtb) ]] ;then export USE_TBLITE=1; fi &&\t echo \" NWCHEM_MODULES= $NWCHEM_MODULES \" && tries=0 ; until [ \"$tries\" -ge 10 ] ; do apt-get -q=2 update && apt-get -q=2 -y upgrade && apt-get -q=2 install -y --no-install-recommends rsync python3-dev g++ gfortran libopenmpi-dev openmpi-bin make unzip cmake git file wget curl tar bzip2 bc ca-certificates patch pkg-config libssl-dev python-is-python3 \t && break; \t tries=$((tries+1)) ; echo attempt no. $tries ; sleep 30 ; done \t && export PYTHONVERSION=$(python -V| cut -d ' ' -f 2 |cut -d . -f 1-2) \t && echo FCFCFC is ${FC} \t && echo NWCHEM_BRANCH is ${NWCHEM_BRANCH} \t && echo GITHUB_REPOSITORY_OWNER is ${GITHUB_REPOSITORY_OWNER} \t && arch=$(uname -m) \t && echo arch is \"$arch\" \t && arch_dpkg=$(dpkg --print-architecture) \t && if [[ \"$arch\" == \"aarch64\" ]]; then arch_dpkg=\"arm64\"; fi \t && if [[ \"$arch\" == \"x86_64\" ]]; then arch_dpkg=\"amd64\"; fi \t && nv_year=2022 && nv_major=22 && nv_minor=9 && nverdot=\"$nv_major\".\"$nv_minor\" && nverdash=\"$nv_major\"-\"$nv_minor\" \t && if [[ \"$FC\" == \"nvfortran\" ]]; then apt-get install -q=2 -y --no-install-recommends libtinfo5 libncursesw5 mpich libmpich-dev; wget --progress=dot:giga https://developer.download.nvidia.com/hpc-sdk/ubuntu/\"$arch_dpkg/\"nvhpc-\"$nverdash\"_\"$nverdot\"_$arch_dpkg.deb >& log1 ; wget --progress=dot:giga https://developer.download.nvidia.com/hpc-sdk/ubuntu/$arch_dpkg/nvhpc-\"$nv_year\"_\"$nverdot\"_\"$arch_dpkg\".deb >& log2 ; tail -n 2 log1 log2; ls -lrt nv*deb; dpkg -i nvhpc*deb ; \t /opt/nvidia/hpc_sdk/Linux_\"$arch\"/\"$nverdot\"/compilers/bin/makelocalrc -x ; export MPICH_FC=\"$FC\" ; MPIF90=mpif90.mpich ; MPIRUN_PATH=/usr/bin/mpirun.mpich ; update-alternatives --set mpi /usr/bin/mpicc.mpich; update-alternatives --set mpirun /usr/bin/mpirun.mpich; update-alternatives --list mpi ; mpif90 -show; export ARMCI_NETWORK=MPI-TS; rm -f nvhpc*deb ; mkdir -p /opt/lib || true; rsync -av /opt/nvidia/hpc_sdk/Linux_\"$arch\"/\"$nverdot\"/compilers/lib/*.so* /opt/lib/.; unset SCALAPACK_SIZE; unset BUILD_SCALAPACK; export USE_PEIGS=1; fi && export PATH=/opt/nvidia/hpc_sdk/Linux_\"$arch\"/\"$nverdot\"/compilers/bin:\"$PATH\" && export LD_LIBRARY_PATH=/opt/nvidia/hpc_sdk/Linux_\"$arch\"/\"$nverdot\"/compilers/lib:\"$LD_LIBRARY_PATH\" \t && echo \"URL for cloning\" https://github.com/${GITHUB_REPOSITORY_OWNER}/nwchem.git \t && echo ca_certificate=/etc/ssl/certs/ca-certificates.crt > ~/.wgetrc && rm -rf nwchem||true; wget --progress=dot:giga https://github.com/${GITHUB_REPOSITORY_OWNER}/nwchem/tarball/\"$NWCHEM_BRANCH\" -O - | tar -xz --exclude=web --exclude=examples --exclude=doc --exclude=\"nwxc*\" --exclude=\"chem-library-tests\" \t && mv ${GITHUB_REPOSITORY_OWNER}-nwchem-* nwchem && cd nwchem/src && . /tmpfile; echo \"NWCHE

buildx failed with: ERROR: failed to build: failed to solve: process "/bin/bash -o pipefail -c ls -lrta /tmp && arch=$(uname -m) ; if [[ \"$arch\" == \"x86_64\" ]] || [[ \"$arch\" == \"aarch64\" ]] || [[ \"$arch\" == \"riscv64\" ]] || [[ \"$arch\" == \"ppc64le\" ]]; then echo \"export NWCHEM_TARGET=LINUX64\" > /tmpfile ; fi && arch_123=$(uname -m|cut -c 1-3); if [[ \"$arch\" == \"i686\" ]] || [[ \"$arch\" == \"i386\" ]] || [[ \"$arch_123\" == \"arm\" ]] ; then echo \"export NWCHEM_TARGET=LINUX\" > /tmpfile ; fi &&. /tmpfile; echo \"NWCHEM_TARGET is \" ${NWCHEM_TARGET} && echo \" defining modules according to CACHE_HIT= $CACHE_HIT and arch=$arch\" && if [[ ${FC} != \"nvfortran\" ]]; then export NWCHEM_MODULES+=\" xtb \"; fi &&\t if [[ \"$arch\" != \"x86_64\" ]]; then if [[ \"$CACHE_HIT\" == \"N\" ]]; then export NWCHEM_MODULES=\"nwdft\"; echo 'smaller build without cache. CACHE_HIT='$CACHE_HIT ; else echo 'large build with cache. CACHE_HIT='$CACHE_HIT ; export NWCHEM_MODULES=\"nwdft driver vib solvation gwmol python tce\" ; fi ; fi &&\t if [[ $(echo $NWCHEM_MODULES |grep xtb) ]] ;then export USE_TBLITE=1; fi &&\t echo \" NWCHEM_MODULES= $NWCHEM_MODULES \" && tries=0 ; until [ \"$tries\" -ge 10 ] ; do apt-get -q=2 update && apt-get -q=2 -y upgrade && apt-get -q=2 install -y --no-install-recommends rsync python3-dev g++ gfortran libopenmpi-dev openmpi-bin make unzip cmake git file wget curl tar bzip2 bc ca-certificates patch pkg-config libssl-dev python-is-python3 \t && break; \t tries=$((tries+1)) ; echo attempt no. $tries ; sleep 30 ; done \t && export PYTHONVERSION=$(python -V| cut -d ' ' -f 2 |cut -d . -f 1-2) \t && echo FCFCFC is ${FC} \t && echo NWCHEM_BRANCH is ${NWCHEM_BRANCH} \t && echo GITHUB_REPOSITORY_OWNER is ${GITHUB_REPOSITORY_OWNER} \t && arch=$(uname -m) \t && echo arch is \"$arch\" \t && arch_dpkg=$(dpkg --print-architecture) \t && if [[ \"$arch\" == \"aarch64\" ]]; then arch_dpkg=\"arm64\"; fi \t && if [[ \"$arch\" == \"x86_64\" ]]; then arch_dpkg=\"amd64\"; fi \t && nv_year=2022 && nv_major=22 && nv_minor=9 && nverdot=\"$nv_major\".\"$nv_minor\" && nverdash=\"$nv_major\"-\"$nv_minor\" \t && if [[ \"$FC\" == \"nvfortran\" ]]; then apt-get install -q=2 -y --no-install-recommends libtinfo5 libncursesw5 mpich libmpich-dev; wget --progress=dot:giga https://developer.download.nvidia.com/hpc-sdk/ubuntu/\"$arch_dpkg/\"nvhpc-\"$nverdash\"_\"$nverdot\"_$arch_dpkg.deb >& log1 ; wget --progress=dot:giga https://developer.download.nvidia.com/hpc-sdk/ubuntu/$arch_dpkg/nvhpc-\"$nv_year\"_\"$nverdot\"_\"$arch_dpkg\".deb >& log2 ; tail -n 2 log1 log2; ls -lrt nv*deb; dpkg -i nvhpc*deb ; \t /opt/nvidia/hpc_sdk/Linux_\"$arch\"/\"$nverdot\"/compilers/bin/makelocalrc -x ; export MPICH_FC=\"$FC\" ; MPIF90=mpif90.mpich ; MPIRUN_PATH=/usr/bin/mpirun.mpich ; update-alternatives --set mpi /usr/bin/mpicc.mpich; update-alternatives --set mpirun /usr/bin/mpirun.mpich; update-alternatives --list mpi ; mpif90 -show; export ARMCI_NETWORK=MPI-TS; rm -f nvhpc*deb ; mkdir -p /opt/lib || true; rsync -av /opt/nvidia/hpc_sdk/Linux_\"$arch\"/\"$nverdot\"/compilers/lib/*.so* /opt/lib/.; unset SCALAPACK_SIZE; unset BUILD_SCALAPACK; export USE_PEIGS=1; fi && export PATH=/opt/nvidia/hpc_sdk/Linux_\"$arch\"/\"$nverdot\"/compilers/bin:\"$PATH\" && export LD_LIBRARY_PATH=/opt/nvidia/hpc_sdk/Linux_\"$arch\"/\"$nverdot\"/compilers/lib:\"$LD_LIBRARY_PATH\" \t && echo \"URL for cloning\" https://github.com/${GITHUB_REPOSITORY_OWNER}/nwchem.git \t && echo ca_certificate=/etc/ssl/certs/ca-certificates.crt > ~/.wgetrc && rm -rf nwchem||true; wget --progress=dot:giga https://github.com/${GITHUB_REPOSITORY_OWNER}/nwchem/tarball/\"$NWCHEM_BRANCH\" -O - | tar -xz --exclude=web --exclude=examples --exclude=doc --exclude=\"nwxc*\" --exclude=\"chem-library-tests\" \t && mv ${GITHUB_REPOSITORY_OWNER}-nwchem-* nwchem && cd nwchem/src && . /tmpfile; echo \"NWCHE

buildx failed with: ERROR: failed to build: failed to solve: process "/bin/bash -o pipefail -c ls -lrta /tmp && arch=$(uname -m) ; if [[ \"$arch\" == \"x86_64\" ]] || [[ \"$arch\" == \"aarch64\" ]] || [[ \"$arch\" == \"riscv64\" ]] || [[ \"$arch\" == \"ppc64le\" ]]; then echo \"export NWCHEM_TARGET=LINUX64\" > /tmpfile ; fi && arch_123=$(uname -m|cut -c 1-3); if [[ \"$arch\" == \"i686\" ]] || [[ \"$arch\" == \"i386\" ]] || [[ \"$arch_123\" == \"arm\" ]] ; then echo \"export NWCHEM_TARGET=LINUX\" > /tmpfile ; fi &&. /tmpfile; echo \"NWCHEM_TARGET is \" ${NWCHEM_TARGET} && echo \" defining modules according to CACHE_HIT= $CACHE_HIT and arch=$arch\" && if [[ ${FC} != \"nvfortran\" ]]; then export NWCHEM_MODULES+=\" xtb \"; fi &&\t if [[ \"$arch\" != \"x86_64\" ]]; then if [[ \"$CACHE_HIT\" == \"N\" ]]; then export NWCHEM_MODULES=\"nwdft\"; echo 'smaller build without cache. CACHE_HIT='$CACHE_HIT ; else echo 'large build with cache. CACHE_HIT='$CACHE_HIT ; export NWCHEM_MODULES=\"nwdft driver vib solvation gwmol python tce\" ; fi ; fi &&\t if [[ $(echo $NWCHEM_MODULES |grep xtb) ]] ;then export USE_TBLITE=1; fi &&\t echo \" NWCHEM_MODULES= $NWCHEM_MODULES \" && tries=0 ; until [ \"$tries\" -ge 10 ] ; do apt-get -q=2 update && apt-get -q=2 -y upgrade && apt-get -q=2 install -y --no-install-recommends rsync python3-dev g++ gfortran libopenmpi-dev openmpi-bin make unzip cmake git file wget curl tar bzip2 bc ca-certificates patch pkg-config libssl-dev python-is-python3 \t && break; \t tries=$((tries+1)) ; echo attempt no. $tries ; sleep 30 ; done \t && export PYTHONVERSION=$(python -V| cut -d ' ' -f 2 |cut -d . -f 1-2) \t && echo FCFCFC is ${FC} \t && echo NWCHEM_BRANCH is ${NWCHEM_BRANCH} \t && echo GITHUB_REPOSITORY_OWNER is ${GITHUB_REPOSITORY_OWNER} \t && arch=$(uname -m) \t && echo arch is \"$arch\" \t && arch_dpkg=$(dpkg --print-architecture) \t && if [[ \"$arch\" == \"aarch64\" ]]; then arch_dpkg=\"arm64\"; fi \t && if [[ \"$arch\" == \"x86_64\" ]]; then arch_dpkg=\"amd64\"; fi \t && nv_year=2022 && nv_major=22 && nv_minor=9 && nverdot=\"$nv_major\".\"$nv_minor\" && nverdash=\"$nv_major\"-\"$nv_minor\" \t && if [[ \"$FC\" == \"nvfortran\" ]]; then apt-get install -q=2 -y --no-install-recommends libtinfo5 libncursesw5 mpich libmpich-dev; wget --progress=dot:giga https://developer.download.nvidia.com/hpc-sdk/ubuntu/\"$arch_dpkg/\"nvhpc-\"$nverdash\"_\"$nverdot\"_$arch_dpkg.deb >& log1 ; wget --progress=dot:giga https://developer.download.nvidia.com/hpc-sdk/ubuntu/$arch_dpkg/nvhpc-\"$nv_year\"_\"$nverdot\"_\"$arch_dpkg\".deb >& log2 ; tail -n 2 log1 log2; ls -lrt nv*deb; dpkg -i nvhpc*deb ; \t /opt/nvidia/hpc_sdk/Linux_\"$arch\"/\"$nverdot\"/compilers/bin/makelocalrc -x ; export MPICH_FC=\"$FC\" ; MPIF90=mpif90.mpich ; MPIRUN_PATH=/usr/bin/mpirun.mpich ; update-alternatives --set mpi /usr/bin/mpicc.mpich; update-alternatives --set mpirun /usr/bin/mpirun.mpich; update-alternatives --list mpi ; mpif90 -show; export ARMCI_NETWORK=MPI-TS; rm -f nvhpc*deb ; mkdir -p /opt/lib || true; rsync -av /opt/nvidia/hpc_sdk/Linux_\"$arch\"/\"$nverdot\"/compilers/lib/*.so* /opt/lib/.; unset SCALAPACK_SIZE; unset BUILD_SCALAPACK; export USE_PEIGS=1; fi && export PATH=/opt/nvidia/hpc_sdk/Linux_\"$arch\"/\"$nverdot\"/compilers/bin:\"$PATH\" && export LD_LIBRARY_PATH=/opt/nvidia/hpc_sdk/Linux_\"$arch\"/\"$nverdot\"/compilers/lib:\"$LD_LIBRARY_PATH\" \t && echo \"URL for cloning\" https://github.com/${GITHUB_REPOSITORY_OWNER}/nwchem.git \t && echo ca_certificate=/etc/ssl/certs/ca-certificates.crt > ~/.wgetrc && rm -rf nwchem||true; wget --progress=dot:giga https://github.com/${GITHUB_REPOSITORY_OWNER}/nwchem/tarball/\"$NWCHEM_BRANCH\" -O - | tar -xz --exclude=web --exclude=examples --exclude=doc --exclude=\"nwxc*\" --exclude=\"chem-library-tests\" \t && mv ${GITHUB_REPOSITORY_OWNER}-nwchem-* nwchem && cd nwchem/src && . /tmpfile; echo \"NWCHE

buildx failed with: ERROR: failed to build: failed to solve: process "/bin/bash -o pipefail -c ls -lrta /tmp && arch=$(uname -m) ; if [[ \"$arch\" == \"x86_64\" ]] || [[ \"$arch\" == \"aarch64\" ]] || [[ \"$arch\" == \"riscv64\" ]] || [[ \"$arch\" == \"ppc64le\" ]]; then echo \"export NWCHEM_TARGET=LINUX64\" > /tmpfile ; fi && arch_123=$(uname -m|cut -c 1-3); if [[ \"$arch\" == \"i686\" ]] || [[ \"$arch\" == \"i386\" ]] || [[ \"$arch_123\" == \"arm\" ]] ; then echo \"export NWCHEM_TARGET=LINUX\" > /tmpfile ; fi &&. /tmpfile; echo \"NWCHEM_TARGET is \" ${NWCHEM_TARGET} && echo \" defining modules according to CACHE_HIT= $CACHE_HIT and arch=$arch\" && if [[ ${FC} != \"nvfortran\" ]]; then export NWCHEM_MODULES+=\" xtb \"; fi &&\t if [[ \"$arch\" != \"x86_64\" ]]; then if [[ \"$CACHE_HIT\" == \"N\" ]]; then export NWCHEM_MODULES=\"nwdft\"; echo 'smaller build without cache. CACHE_HIT='$CACHE_HIT ; else echo 'large build with cache. CACHE_HIT='$CACHE_HIT ; export NWCHEM_MODULES=\"nwdft driver vib solvation gwmol python tce\" ; fi ; fi &&\t if [[ $(echo $NWCHEM_MODULES |grep xtb) ]] ;then export USE_TBLITE=1; fi &&\t echo \" NWCHEM_MODULES= $NWCHEM_MODULES \" && tries=0 ; until [ \"$tries\" -ge 10 ] ; do apt-get -q=2 update && apt-get -q=2 -y upgrade && apt-get -q=2 install -y --no-install-recommends rsync python3-dev g++ gfortran libopenmpi-dev openmpi-bin make unzip cmake git file wget curl tar bzip2 bc ca-certificates patch pkg-config libssl-dev python-is-python3 \t && break; \t tries=$((tries+1)) ; echo attempt no. $tries ; sleep 30 ; done \t && export PYTHONVERSION=$(python -V| cut -d ' ' -f 2 |cut -d . -f 1-2) \t && echo FCFCFC is ${FC} \t && echo NWCHEM_BRANCH is ${NWCHEM_BRANCH} \t && echo GITHUB_REPOSITORY_OWNER is ${GITHUB_REPOSITORY_OWNER} \t && arch=$(uname -m) \t && echo arch is \"$arch\" \t && arch_dpkg=$(dpkg --print-architecture) \t && if [[ \"$arch\" == \"aarch64\" ]]; then arch_dpkg=\"arm64\"; fi \t && if [[ \"$arch\" == \"x86_64\" ]]; then arch_dpkg=\"amd64\"; fi \t && nv_year=2022 && nv_major=22 && nv_minor=9 && nverdot=\"$nv_major\".\"$nv_minor\" && nverdash=\"$nv_major\"-\"$nv_minor\" \t && if [[ \"$FC\" == \"nvfortran\" ]]; then apt-get install -q=2 -y --no-install-recommends libtinfo5 libncursesw5 mpich libmpich-dev; wget --progress=dot:giga https://developer.download.nvidia.com/hpc-sdk/ubuntu/\"$arch_dpkg/\"nvhpc-\"$nverdash\"_\"$nverdot\"_$arch_dpkg.deb >& log1 ; wget --progress=dot:giga https://developer.download.nvidia.com/hpc-sdk/ubuntu/$arch_dpkg/nvhpc-\"$nv_year\"_\"$nverdot\"_\"$arch_dpkg\".deb >& log2 ; tail -n 2 log1 log2; ls -lrt nv*deb; dpkg -i nvhpc*deb ; \t /opt/nvidia/hpc_sdk/Linux_\"$arch\"/\"$nverdot\"/compilers/bin/makelocalrc -x ; export MPICH_FC=\"$FC\" ; MPIF90=mpif90.mpich ; MPIRUN_PATH=/usr/bin/mpirun.mpich ; update-alternatives --set mpi /usr/bin/mpicc.mpich; update-alternatives --set mpirun /usr/bin/mpirun.mpich; update-alternatives --list mpi ; mpif90 -show; export ARMCI_NETWORK=MPI-TS; rm -f nvhpc*deb ; mkdir -p /opt/lib || true; rsync -av /opt/nvidia/hpc_sdk/Linux_\"$arch\"/\"$nverdot\"/compilers/lib/*.so* /opt/lib/.; unset SCALAPACK_SIZE; unset BUILD_SCALAPACK; export USE_PEIGS=1; fi && export PATH=/opt/nvidia/hpc_sdk/Linux_\"$arch\"/\"$nverdot\"/compilers/bin:\"$PATH\" && export LD_LIBRARY_PATH=/opt/nvidia/hpc_sdk/Linux_\"$arch\"/\"$nverdot\"/compilers/lib:\"$LD_LIBRARY_PATH\" \t && echo \"URL for cloning\" https://github.com/${GITHUB_REPOSITORY_OWNER}/nwchem.git \t && echo ca_certificate=/etc/ssl/certs/ca-certificates.crt > ~/.wgetrc && rm -rf nwchem||true; wget --progress=dot:giga https://github.com/${GITHUB_REPOSITORY_OWNER}/nwchem/tarball/\"$NWCHEM_BRANCH\" -O - | tar -xz --exclude=web --exclude=examples --exclude=doc --exclude=\"nwxc*\" --exclude=\"chem-library-tests\" \t && mv ${GITHUB_REPOSITORY_OWNER}-nwchem-* nwchem && cd nwchem/src && . /tmpfile; echo \"NWCHE

buildx failed with: ERROR: failed to build: failed to solve: process "/bin/bash -o pipefail -c ls -lrta /tmp && arch=$(uname -m) ; if [[ \"$arch\" == \"x86_64\" ]] || [[ \"$arch\" == \"aarch64\" ]] || [[ \"$arch\" == \"riscv64\" ]] || [[ \"$arch\" == \"ppc64le\" ]]; then echo \"export NWCHEM_TARGET=LINUX64\" > /tmpfile ; fi && arch_123=$(uname -m|cut -c 1-3); if [[ \"$arch\" == \"i686\" ]] || [[ \"$arch\" == \"i386\" ]] || [[ \"$arch_123\" == \"arm\" ]] ; then echo \"export NWCHEM_TARGET=LINUX\" > /tmpfile ; fi &&. /tmpfile; echo \"NWCHEM_TARGET is \" ${NWCHEM_TARGET} && echo \" defining modules according to CACHE_HIT= $CACHE_HIT and arch=$arch\" && if [[ ${FC} != \"nvfortran\" ]]; then export NWCHEM_MODULES+=\" xtb \"; fi &&\t if [[ \"$arch\" != \"x86_64\" ]]; then if [[ \"$CACHE_HIT\" == \"N\" ]]; then export NWCHEM_MODULES=\"nwdft\"; echo 'smaller build without cache. CACHE_HIT='$CACHE_HIT ; else echo 'large build with cache. CACHE_HIT='$CACHE_HIT ; export NWCHEM_MODULES=\"nwdft driver vib solvation gwmol python tce\" ; fi ; fi &&\t if [[ $(echo $NWCHEM_MODULES |grep xtb) ]] ;then export USE_TBLITE=1; fi &&\t echo \" NWCHEM_MODULES= $NWCHEM_MODULES \" && tries=0 ; until [ \"$tries\" -ge 10 ] ; do apt-get -q=2 update && apt-get -q=2 -y upgrade && apt-get -q=2 install -y --no-install-recommends rsync python3-dev g++ gfortran libopenmpi-dev openmpi-bin make unzip cmake git file wget curl tar bzip2 bc ca-certificates patch pkg-config libssl-dev python-is-python3 \t && break; \t tries=$((tries+1)) ; echo attempt no. $tries ; sleep 30 ; done \t && export PYTHONVERSION=$(python -V| cut -d ' ' -f 2 |cut -d . -f 1-2) \t && echo FCFCFC is ${FC} \t && echo NWCHEM_BRANCH is ${NWCHEM_BRANCH} \t && echo GITHUB_REPOSITORY_OWNER is ${GITHUB_REPOSITORY_OWNER} \t && arch=$(uname -m) \t && echo arch is \"$arch\" \t && arch_dpkg=$(dpkg --print-architecture) \t && if [[ \"$arch\" == \"aarch64\" ]]; then arch_dpkg=\"arm64\"; fi \t && if [[ \"$arch\" == \"x86_64\" ]]; then arch_dpkg=\"amd64\"; fi \t && nv_year=2022 && nv_major=22 && nv_minor=9 && nverdot=\"$nv_major\".\"$nv_minor\" && nverdash=\"$nv_major\"-\"$nv_minor\" \t && if [[ \"$FC\" == \"nvfortran\" ]]; then apt-get install -q=2 -y --no-install-recommends libtinfo5 libncursesw5 mpich libmpich-dev; wget --progress=dot:giga https://developer.download.nvidia.com/hpc-sdk/ubuntu/\"$arch_dpkg/\"nvhpc-\"$nverdash\"_\"$nverdot\"_$arch_dpkg.deb >& log1 ; wget --progress=dot:giga https://developer.download.nvidia.com/hpc-sdk/ubuntu/$arch_dpkg/nvhpc-\"$nv_year\"_\"$nverdot\"_\"$arch_dpkg\".deb >& log2 ; tail -n 2 log1 log2; ls -lrt nv*deb; dpkg -i nvhpc*deb ; \t /opt/nvidia/hpc_sdk/Linux_\"$arch\"/\"$nverdot\"/compilers/bin/makelocalrc -x ; export MPICH_FC=\"$FC\" ; MPIF90=mpif90.mpich ; MPIRUN_PATH=/usr/bin/mpirun.mpich ; update-alternatives --set mpi /usr/bin/mpicc.mpich; update-alternatives --set mpirun /usr/bin/mpirun.mpich; update-alternatives --list mpi ; mpif90 -show; export ARMCI_NETWORK=MPI-TS; rm -f nvhpc*deb ; mkdir -p /opt/lib || true; rsync -av /opt/nvidia/hpc_sdk/Linux_\"$arch\"/\"$nverdot\"/compilers/lib/*.so* /opt/lib/.; unset SCALAPACK_SIZE; unset BUILD_SCALAPACK; export USE_PEIGS=1; fi && export PATH=/opt/nvidia/hpc_sdk/Linux_\"$arch\"/\"$nverdot\"/compilers/bin:\"$PATH\" && export LD_LIBRARY_PATH=/opt/nvidia/hpc_sdk/Linux_\"$arch\"/\"$nverdot\"/compilers/lib:\"$LD_LIBRARY_PATH\" \t && echo \"URL for cloning\" https://github.com/${GITHUB_REPOSITORY_OWNER}/nwchem.git \t && echo ca_certificate=/etc/ssl/certs/ca-certificates.crt > ~/.wgetrc && rm -rf nwchem||true; wget --progress=dot:giga https://github.com/${GITHUB_REPOSITORY_OWNER}/nwchem/tarball/\"$NWCHEM_BRANCH\" -O - | tar -xz --exclude=web --exclude=examples --exclude=doc --exclude=\"nwxc*\" --exclude=\"chem-library-tests\" \t && mv ${GITHUB_REPOSITORY_OWNER}-nwchem-* nwchem && cd nwchem/src && . /tmpfile; echo \"NWCHE

buildx failed with: ERROR: failed to build: failed to solve: process "/bin/bash -o pipefail -c ls -lrta /tmp && arch=$(uname -m) ; if [[ \"$arch\" == \"x86_64\" ]] || [[ \"$arch\" == \"aarch64\" ]] || [[ \"$arch\" == \"riscv64\" ]] || [[ \"$arch\" == \"ppc64le\" ]]; then echo \"export NWCHEM_TARGET=LINUX64\" > /tmpfile ; fi && arch_123=$(uname -m|cut -c 1-3); if [[ \"$arch\" == \"i686\" ]] || [[ \"$arch\" == \"i386\" ]] || [[ \"$arch_123\" == \"arm\" ]] ; then echo \"export NWCHEM_TARGET=LINUX\" > /tmpfile ; fi &&. /tmpfile; echo \"NWCHEM_TARGET is \" ${NWCHEM_TARGET} && echo \" defining modules according to CACHE_HIT= $CACHE_HIT and arch=$arch\" && if [[ ${FC} != \"nvfortran\" ]]; then export NWCHEM_MODULES+=\" xtb \"; fi &&\t if [[ \"$arch\" != \"x86_64\" ]]; then if [[ \"$CACHE_HIT\" == \"N\" ]]; then export NWCHEM_MODULES=\"nwdft\"; echo 'smaller build without cache. CACHE_HIT='$CACHE_HIT ; else echo 'large build with cache. CACHE_HIT='$CACHE_HIT ; export NWCHEM_MODULES=\"nwdft driver vib solvation gwmol python tce\" ; fi ; fi &&\t if [[ $(echo $NWCHEM_MODULES |grep xtb) ]] ;then export USE_TBLITE=1; fi &&\t echo \" NWCHEM_MODULES= $NWCHEM_MODULES \" && tries=0 ; until [ \"$tries\" -ge 10 ] ; do apt-get -q=2 update && apt-get -q=2 -y upgrade && apt-get -q=2 install -y --no-install-recommends rsync python3-dev g++ gfortran libopenmpi-dev openmpi-bin make unzip cmake git file wget curl tar bzip2 bc ca-certificates patch pkg-config libssl-dev python-is-python3 \t && break; \t tries=$((tries+1)) ; echo attempt no. $tries ; sleep 30 ; done \t && export PYTHONVERSION=$(python -V| cut -d ' ' -f 2 |cut -d . -f 1-2) \t && echo FCFCFC is ${FC} \t && echo NWCHEM_BRANCH is ${NWCHEM_BRANCH} \t && echo GITHUB_REPOSITORY_OWNER is ${GITHUB_REPOSITORY_OWNER} \t && arch=$(uname -m) \t && echo arch is \"$arch\" \t && arch_dpkg=$(dpkg --print-architecture) \t && if [[ \"$arch\" == \"aarch64\" ]]; then arch_dpkg=\"arm64\"; fi \t && if [[ \"$arch\" == \"x86_64\" ]]; then arch_dpkg=\"amd64\"; fi \t && nv_year=2022 && nv_major=22 && nv_minor=9 && nverdot=\"$nv_major\".\"$nv_minor\" && nverdash=\"$nv_major\"-\"$nv_minor\" \t && if [[ \"$FC\" == \"nvfortran\" ]]; then apt-get install -q=2 -y --no-install-recommends libtinfo5 libncursesw5 mpich libmpich-dev; wget --progress=dot:giga https://developer.download.nvidia.com/hpc-sdk/ubuntu/\"$arch_dpkg/\"nvhpc-\"$nverdash\"_\"$nverdot\"_$arch_dpkg.deb >& log1 ; wget --progress=dot:giga https://developer.download.nvidia.com/hpc-sdk/ubuntu/$arch_dpkg/nvhpc-\"$nv_year\"_\"$nverdot\"_\"$arch_dpkg\".deb >& log2 ; tail -n 2 log1 log2; ls -lrt nv*deb; dpkg -i nvhpc*deb ; \t /opt/nvidia/hpc_sdk/Linux_\"$arch\"/\"$nverdot\"/compilers/bin/makelocalrc -x ; export MPICH_FC=\"$FC\" ; MPIF90=mpif90.mpich ; MPIRUN_PATH=/usr/bin/mpirun.mpich ; update-alternatives --set mpi /usr/bin/mpicc.mpich; update-alternatives --set mpirun /usr/bin/mpirun.mpich; update-alternatives --list mpi ; mpif90 -show; export ARMCI_NETWORK=MPI-TS; rm -f nvhpc*deb ; mkdir -p /opt/lib || true; rsync -av /opt/nvidia/hpc_sdk/Linux_\"$arch\"/\"$nverdot\"/compilers/lib/*.so* /opt/lib/.; unset SCALAPACK_SIZE; unset BUILD_SCALAPACK; export USE_PEIGS=1; fi && export PATH=/opt/nvidia/hpc_sdk/Linux_\"$arch\"/\"$nverdot\"/compilers/bin:\"$PATH\" && export LD_LIBRARY_PATH=/opt/nvidia/hpc_sdk/Linux_\"$arch\"/\"$nverdot\"/compilers/lib:\"$LD_LIBRARY_PATH\" \t && echo \"URL for cloning\" https://github.com/${GITHUB_REPOSITORY_OWNER}/nwchem.git \t && echo ca_certificate=/etc/ssl/certs/ca-certificates.crt > ~/.wgetrc && rm -rf nwchem||true; wget --progress=dot:giga https://github.com/${GITHUB_REPOSITORY_OWNER}/nwchem/tarball/\"$NWCHEM_BRANCH\" -O - | tar -xz --exclude=web --exclude=examples --exclude=doc --exclude=\"nwxc*\" --exclude=\"chem-library-tests\" \t && mv ${GITHUB_REPOSITORY_OWNER}-nwchem-* nwchem && cd nwchem/src && . /tmpfile; echo \"NWCHE

buildx failed with: ERROR: failed to build: failed to solve: process "/bin/bash -o pipefail -c ls -lrta /tmp && arch=$(uname -m) ; if [[ \"$arch\" == \"x86_64\" ]] || [[ \"$arch\" == \"aarch64\" ]] || [[ \"$arch\" == \"riscv64\" ]] || [[ \"$arch\" == \"ppc64le\" ]]; then echo \"export NWCHEM_TARGET=LINUX64\" > /tmpfile ; fi && arch_123=$(uname -m|cut -c 1-3); if [[ \"$arch\" == \"i686\" ]] || [[ \"$arch\" == \"i386\" ]] || [[ \"$arch_123\" == \"arm\" ]] ; then echo \"export NWCHEM_TARGET=LINUX\" > /tmpfile ; fi &&. /tmpfile; echo \"NWCHEM_TARGET is \" ${NWCHEM_TARGET} && echo \" defining modules according to CACHE_HIT= $CACHE_HIT and arch=$arch\" && if [[ ${FC} != \"nvfortran\" ]]; then export NWCHEM_MODULES+=\" xtb \"; fi &&\t if [[ \"$arch\" != \"x86_64\" ]]; then if [[ \"$CACHE_HIT\" == \"N\" ]]; then export NWCHEM_MODULES=\"nwdft\"; echo 'smaller build without cache. CACHE_HIT='$CACHE_HIT ; else echo 'large build with cache. CACHE_HIT='$CACHE_HIT ; export NWCHEM_MODULES=\"nwdft driver vib solvation gwmol python tce\" ; fi ; fi &&\t if [[ $(echo $NWCHEM_MODULES |grep xtb) ]] ;then export USE_TBLITE=1; fi &&\t echo \" NWCHEM_MODULES= $NWCHEM_MODULES \" && tries=0 ; until [ \"$tries\" -ge 10 ] ; do apt-get -q=2 update && apt-get -q=2 -y upgrade && apt-get -q=2 install -y --no-install-recommends rsync python3-dev g++ gfortran libopenmpi-dev openmpi-bin make unzip cmake git file wget curl tar bzip2 bc ca-certificates patch pkg-config libssl-dev python-is-python3 \t && break; \t tries=$((tries+1)) ; echo attempt no. $tries ; sleep 30 ; done \t && export PYTHONVERSION=$(python -V| cut -d ' ' -f 2 |cut -d . -f 1-2) \t && echo FCFCFC is ${FC} \t && echo NWCHEM_BRANCH is ${NWCHEM_BRANCH} \t && echo GITHUB_REPOSITORY_OWNER is ${GITHUB_REPOSITORY_OWNER} \t && arch=$(uname -m) \t && echo arch is \"$arch\" \t && arch_dpkg=$(dpkg --print-architecture) \t && if [[ \"$arch\" == \"aarch64\" ]]; then arch_dpkg=\"arm64\"; fi \t && if [[ \"$arch\" == \"x86_64\" ]]; then arch_dpkg=\"amd64\"; fi \t && nv_year=2022 && nv_major=22 && nv_minor=9 && nverdot=\"$nv_major\".\"$nv_minor\" && nverdash=\"$nv_major\"-\"$nv_minor\" \t && if [[ \"$FC\" == \"nvfortran\" ]]; then apt-get install -q=2 -y --no-install-recommends libtinfo5 libncursesw5 mpich libmpich-dev; wget --progress=dot:giga https://developer.download.nvidia.com/hpc-sdk/ubuntu/\"$arch_dpkg/\"nvhpc-\"$nverdash\"_\"$nverdot\"_$arch_dpkg.deb >& log1 ; wget --progress=dot:giga https://developer.download.nvidia.com/hpc-sdk/ubuntu/$arch_dpkg/nvhpc-\"$nv_year\"_\"$nverdot\"_\"$arch_dpkg\".deb >& log2 ; tail -n 2 log1 log2; ls -lrt nv*deb; dpkg -i nvhpc*deb ; \t /opt/nvidia/hpc_sdk/Linux_\"$arch\"/\"$nverdot\"/compilers/bin/makelocalrc -x ; export MPICH_FC=\"$FC\" ; MPIF90=mpif90.mpich ; MPIRUN_PATH=/usr/bin/mpirun.mpich ; update-alternatives --set mpi /usr/bin/mpicc.mpich; update-alternatives --set mpirun /usr/bin/mpirun.mpich; update-alternatives --list mpi ; mpif90 -show; export ARMCI_NETWORK=MPI-TS; rm -f nvhpc*deb ; mkdir -p /opt/lib || true; rsync -av /opt/nvidia/hpc_sdk/Linux_\"$arch\"/\"$nverdot\"/compilers/lib/*.so* /opt/lib/.; unset SCALAPACK_SIZE; unset BUILD_SCALAPACK; export USE_PEIGS=1; fi && export PATH=/opt/nvidia/hpc_sdk/Linux_\"$arch\"/\"$nverdot\"/compilers/bin:\"$PATH\" && export LD_LIBRARY_PATH=/opt/nvidia/hpc_sdk/Linux_\"$arch\"/\"$nverdot\"/compilers/lib:\"$LD_LIBRARY_PATH\" \t && echo \"URL for cloning\" https://github.com/${GITHUB_REPOSITORY_OWNER}/nwchem.git \t && echo ca_certificate=/etc/ssl/certs/ca-certificates.crt > ~/.wgetrc && rm -rf nwchem||true; wget --progress=dot:giga https://github.com/${GITHUB_REPOSITORY_OWNER}/nwchem/tarball/\"$NWCHEM_BRANCH\" -O - | tar -xz --exclude=web --exclude=examples --exclude=doc --exclude=\"nwxc*\" --exclude=\"chem-library-tests\" \t && mv ${GITHUB_REPOSITORY_OWNER}-nwchem-* nwchem && cd nwchem/src && . /tmpfile; echo \"NWCHE

buildx failed with: ERROR: failed to build: failed to solve: process "/bin/bash -o pipefail -c ls -lrta /tmp && arch=$(uname -m) ; if [[ \"$arch\" == \"x86_64\" ]] || [[ \"$arch\" == \"aarch64\" ]] || [[ \"$arch\" == \"riscv64\" ]] || [[ \"$arch\" == \"ppc64le\" ]]; then echo \"export NWCHEM_TARGET=LINUX64\" > /tmpfile ; fi && arch_123=$(uname -m|cut -c 1-3); if [[ \"$arch\" == \"i686\" ]] || [[ \"$arch\" == \"i386\" ]] || [[ \"$arch_123\" == \"arm\" ]] ; then echo \"export NWCHEM_TARGET=LINUX\" > /tmpfile ; fi &&. /tmpfile; echo \"NWCHEM_TARGET is \" ${NWCHEM_TARGET} && echo \" defining modules according to CACHE_HIT= $CACHE_HIT and arch=$arch\" && if [[ ${FC} != \"nvfortran\" ]]; then export NWCHEM_MODULES+=\" xtb \"; fi &&\t if [[ \"$arch\" != \"x86_64\" ]]; then if [[ \"$CACHE_HIT\" == \"N\" ]]; then export NWCHEM_MODULES=\"nwdft\"; echo 'smaller build without cache. CACHE_HIT='$CACHE_HIT ; else echo 'large build with cache. CACHE_HIT='$CACHE_HIT ; export NWCHEM_MODULES=\"nwdft driver vib solvation gwmol python tce\" ; fi ; fi &&\t if [[ $(echo $NWCHEM_MODULES |grep xtb) ]] ;then export USE_TBLITE=1; fi &&\t echo \" NWCHEM_MODULES= $NWCHEM_MODULES \" && tries=0 ; until [ \"$tries\" -ge 10 ] ; do apt-get -q=2 update && apt-get -q=2 -y upgrade && apt-get -q=2 install -y --no-install-recommends rsync python3-dev g++ gfortran libopenmpi-dev openmpi-bin make unzip cmake git file wget curl tar bzip2 bc ca-certificates patch pkg-config libssl-dev python-is-python3 \t && break; \t tries=$((tries+1)) ; echo attempt no. $tries ; sleep 30 ; done \t && export PYTHONVERSION=$(python -V| cut -d ' ' -f 2 |cut -d . -f 1-2) \t && echo FCFCFC is ${FC} \t && echo NWCHEM_BRANCH is ${NWCHEM_BRANCH} \t && echo GITHUB_REPOSITORY_OWNER is ${GITHUB_REPOSITORY_OWNER} \t && arch=$(uname -m) \t && echo arch is \"$arch\" \t && arch_dpkg=$(dpkg --print-architecture) \t && if [[ \"$arch\" == \"aarch64\" ]]; then arch_dpkg=\"arm64\"; fi \t && if [[ \"$arch\" == \"x86_64\" ]]; then arch_dpkg=\"amd64\"; fi \t && nv_year=2022 && nv_major=22 && nv_minor=9 && nverdot=\"$nv_major\".\"$nv_minor\" && nverdash=\"$nv_major\"-\"$nv_minor\" \t && if [[ \"$FC\" == \"nvfortran\" ]]; then apt-get install -q=2 -y --no-install-recommends libtinfo5 libncursesw5 mpich libmpich-dev; wget --progress=dot:giga https://developer.download.nvidia.com/hpc-sdk/ubuntu/\"$arch_dpkg/\"nvhpc-\"$nverdash\"_\"$nverdot\"_$arch_dpkg.deb >& log1 ; wget --progress=dot:giga https://developer.download.nvidia.com/hpc-sdk/ubuntu/$arch_dpkg/nvhpc-\"$nv_year\"_\"$nverdot\"_\"$arch_dpkg\".deb >& log2 ; tail -n 2 log1 log2; ls -lrt nv*deb; dpkg -i nvhpc*deb ; \t /opt/nvidia/hpc_sdk/Linux_\"$arch\"/\"$nverdot\"/compilers/bin/makelocalrc -x ; export MPICH_FC=\"$FC\" ; MPIF90=mpif90.mpich ; MPIRUN_PATH=/usr/bin/mpirun.mpich ; update-alternatives --set mpi /usr/bin/mpicc.mpich; update-alternatives --set mpirun /usr/bin/mpirun.mpich; update-alternatives --list mpi ; mpif90 -show; export ARMCI_NETWORK=MPI-TS; rm -f nvhpc*deb ; mkdir -p /opt/lib || true; rsync -av /opt/nvidia/hpc_sdk/Linux_\"$arch\"/\"$nverdot\"/compilers/lib/*.so* /opt/lib/.; unset SCALAPACK_SIZE; unset BUILD_SCALAPACK; export USE_PEIGS=1; fi && export PATH=/opt/nvidia/hpc_sdk/Linux_\"$arch\"/\"$nverdot\"/compilers/bin:\"$PATH\" && export LD_LIBRARY_PATH=/opt/nvidia/hpc_sdk/Linux_\"$arch\"/\"$nverdot\"/compilers/lib:\"$LD_LIBRARY_PATH\" \t && echo \"URL for cloning\" https://github.com/${GITHUB_REPOSITORY_OWNER}/nwchem.git \t && echo ca_certificate=/etc/ssl/certs/ca-certificates.crt > ~/.wgetrc && rm -rf nwchem||true; wget --progress=dot:giga https://github.com/${GITHUB_REPOSITORY_OWNER}/nwchem/tarball/\"$NWCHEM_BRANCH\" -O - | tar -xz --exclude=web --exclude=examples --exclude=doc --exclude=\"nwxc*\" --exclude=\"chem-library-tests\" \t && mv ${GITHUB_REPOSITORY_OWNER}-nwchem-* nwchem && cd nwchem/src && . /tmpfile; echo \"NWCHE

buildx failed with: ERROR: failed to build: failed to solve: process "/bin/bash -o pipefail -c ls -lrta /tmp && arch=$(uname -m) ; if [[ \"$arch\" == \"x86_64\" ]] || [[ \"$arch\" == \"aarch64\" ]] || [[ \"$arch\" == \"riscv64\" ]] || [[ \"$arch\" == \"ppc64le\" ]]; then echo \"export NWCHEM_TARGET=LINUX64\" > /tmpfile ; fi && arch_123=$(uname -m|cut -c 1-3); if [[ \"$arch\" == \"i686\" ]] || [[ \"$arch\" == \"i386\" ]] || [[ \"$arch_123\" == \"arm\" ]] ; then echo \"export NWCHEM_TARGET=LINUX\" > /tmpfile ; fi &&. /tmpfile; echo \"NWCHEM_TARGET is \" ${NWCHEM_TARGET} && echo \" defining modules according to CACHE_HIT= $CACHE_HIT and arch=$arch\" && if [[ ${FC} != \"nvfortran\" ]]; then export NWCHEM_MODULES+=\" xtb \"; fi &&\t if [[ \"$arch\" != \"x86_64\" ]]; then if [[ \"$CACHE_HIT\" == \"N\" ]]; then export NWCHEM_MODULES=\"nwdft\"; echo 'smaller build without cache. CACHE_HIT='$CACHE_HIT ; else echo 'large build with cache. CACHE_HIT='$CACHE_HIT ; export NWCHEM_MODULES=\"nwdft driver vib solvation gwmol python tce\" ; fi ; fi &&\t if [[ $(echo $NWCHEM_MODULES |grep xtb) ]] ;then export USE_TBLITE=1; fi &&\t echo \" NWCHEM_MODULES= $NWCHEM_MODULES \" && tries=0 ; until [ \"$tries\" -ge 10 ] ; do apt-get -q=2 update && apt-get -q=2 -y upgrade && apt-get -q=2 install -y --no-install-recommends rsync python3-dev g++ gfortran libopenmpi-dev openmpi-bin make unzip cmake git file wget curl tar bzip2 bc ca-certificates patch pkg-config libssl-dev python-is-python3 \t && break; \t tries=$((tries+1)) ; echo attempt no. $tries ; sleep 30 ; done \t && export PYTHONVERSION=$(python -V| cut -d ' ' -f 2 |cut -d . -f 1-2) \t && echo FCFCFC is ${FC} \t && echo NWCHEM_BRANCH is ${NWCHEM_BRANCH} \t && echo GITHUB_REPOSITORY_OWNER is ${GITHUB_REPOSITORY_OWNER} \t && arch=$(uname -m) \t && echo arch is \"$arch\" \t && arch_dpkg=$(dpkg --print-architecture) \t && if [[ \"$arch\" == \"aarch64\" ]]; then arch_dpkg=\"arm64\"; fi \t && if [[ \"$arch\" == \"x86_64\" ]]; then arch_dpkg=\"amd64\"; fi \t && nv_year=2022 && nv_major=22 && nv_minor=9 && nverdot=\"$nv_major\".\"$nv_minor\" && nverdash=\"$nv_major\"-\"$nv_minor\" \t && if [[ \"$FC\" == \"nvfortran\" ]]; then apt-get install -q=2 -y --no-install-recommends libtinfo5 libncursesw5 mpich libmpich-dev; wget --progress=dot:giga https://developer.download.nvidia.com/hpc-sdk/ubuntu/\"$arch_dpkg/\"nvhpc-\"$nverdash\"_\"$nverdot\"_$arch_dpkg.deb >& log1 ; wget --progress=dot:giga https://developer.download.nvidia.com/hpc-sdk/ubuntu/$arch_dpkg/nvhpc-\"$nv_year\"_\"$nverdot\"_\"$arch_dpkg\".deb >& log2 ; tail -n 2 log1 log2; ls -lrt nv*deb; dpkg -i nvhpc*deb ; \t /opt/nvidia/hpc_sdk/Linux_\"$arch\"/\"$nverdot\"/compilers/bin/makelocalrc -x ; export MPICH_FC=\"$FC\" ; MPIF90=mpif90.mpich ; MPIRUN_PATH=/usr/bin/mpirun.mpich ; update-alternatives --set mpi /usr/bin/mpicc.mpich; update-alternatives --set mpirun /usr/bin/mpirun.mpich; update-alternatives --list mpi ; mpif90 -show; export ARMCI_NETWORK=MPI-TS; rm -f nvhpc*deb ; mkdir -p /opt/lib || true; rsync -av /opt/nvidia/hpc_sdk/Linux_\"$arch\"/\"$nverdot\"/compilers/lib/*.so* /opt/lib/.; unset SCALAPACK_SIZE; unset BUILD_SCALAPACK; export USE_PEIGS=1; fi && export PATH=/opt/nvidia/hpc_sdk/Linux_\"$arch\"/\"$nverdot\"/compilers/bin:\"$PATH\" && export LD_LIBRARY_PATH=/opt/nvidia/hpc_sdk/Linux_\"$arch\"/\"$nverdot\"/compilers/lib:\"$LD_LIBRARY_PATH\" \t && echo \"URL for cloning\" https://github.com/${GITHUB_REPOSITORY_OWNER}/nwchem.git \t && echo ca_certificate=/etc/ssl/certs/ca-certificates.crt > ~/.wgetrc && rm -rf nwchem||true; wget --progress=dot:giga https://github.com/${GITHUB_REPOSITORY_OWNER}/nwchem/tarball/\"$NWCHEM_BRANCH\" -O - | tar -xz --exclude=web --exclude=examples --exclude=doc --exclude=\"nwxc*\" --exclude=\"chem-library-tests\" \t && mv ${GITHUB_REPOSITORY_OWNER}-nwchem-* nwchem && cd nwchem/src && . /tmpfile; echo \"NWCHE

buildx failed with: ERROR: failed to build: failed to solve: process "/bin/bash -o pipefail -c ls -lrta /tmp && arch=$(uname -m) ; if [[ \"$arch\" == \"x86_64\" ]] || [[ \"$arch\" == \"aarch64\" ]] || [[ \"$arch\" == \"riscv64\" ]] || [[ \"$arch\" == \"ppc64le\" ]]; then echo \"export NWCHEM_TARGET=LINUX64\" > /tmpfile ; fi && arch_123=$(uname -m|cut -c 1-3); if [[ \"$arch\" == \"i686\" ]] || [[ \"$arch\" == \"i386\" ]] || [[ \"$arch_123\" == \"arm\" ]] ; then echo \"export NWCHEM_TARGET=LINUX\" > /tmpfile ; fi &&. /tmpfile; echo \"NWCHEM_TARGET is \" ${NWCHEM_TARGET} && echo \" defining modules according to CACHE_HIT= $CACHE_HIT and arch=$arch\" && if [[ ${FC} != \"nvfortran\" ]]; then export NWCHEM_MODULES+=\" xtb \"; fi &&\t if [[ \"$arch\" != \"x86_64\" ]]; then if [[ \"$CACHE_HIT\" == \"N\" ]]; then export NWCHEM_MODULES=\"nwdft\"; echo 'smaller build without cache. CACHE_HIT='$CACHE_HIT ; else echo 'large build with cache. CACHE_HIT='$CACHE_HIT ; export NWCHEM_MODULES=\"nwdft driver vib solvation gwmol python tce\" ; fi ; fi &&\t if [[ $(echo $NWCHEM_MODULES |grep xtb) ]] ;then export USE_TBLITE=1; fi &&\t echo \" NWCHEM_MODULES= $NWCHEM_MODULES \" && tries=0 ; until [ \"$tries\" -ge 10 ] ; do apt-get -q=2 update && apt-get -q=2 -y upgrade && apt-get -q=2 install -y --no-install-recommends rsync python3-dev g++ gfortran libopenmpi-dev openmpi-bin make unzip cmake git file wget curl tar bzip2 bc ca-certificates patch pkg-config libssl-dev python-is-python3 \t && break; \t tries=$((tries+1)) ; echo attempt no. $tries ; sleep 30 ; done \t && export PYTHONVERSION=$(python -V| cut -d ' ' -f 2 |cut -d . -f 1-2) \t && echo FCFCFC is ${FC} \t && echo NWCHEM_BRANCH is ${NWCHEM_BRANCH} \t && echo GITHUB_REPOSITORY_OWNER is ${GITHUB_REPOSITORY_OWNER} \t && arch=$(uname -m) \t && echo arch is \"$arch\" \t && arch_dpkg=$(dpkg --print-architecture) \t && if [[ \"$arch\" == \"aarch64\" ]]; then arch_dpkg=\"arm64\"; fi \t && if [[ \"$arch\" == \"x86_64\" ]]; then arch_dpkg=\"amd64\"; fi \t && nv_year=2022 && nv_major=22 && nv_minor=9 && nverdot=\"$nv_major\".\"$nv_minor\" && nverdash=\"$nv_major\"-\"$nv_minor\" \t && if [[ \"$FC\" == \"nvfortran\" ]]; then apt-get install -q=2 -y --no-install-recommends libtinfo5 libncursesw5 mpich libmpich-dev; wget --progress=dot:giga https://developer.download.nvidia.com/hpc-sdk/ubuntu/\"$arch_dpkg/\"nvhpc-\"$nverdash\"_\"$nverdot\"_$arch_dpkg.deb >& log1 ; wget --progress=dot:giga https://developer.download.nvidia.com/hpc-sdk/ubuntu/$arch_dpkg/nvhpc-\"$nv_year\"_\"$nverdot\"_\"$arch_dpkg\".deb >& log2 ; tail -n 2 log1 log2; ls -lrt nv*deb; dpkg -i nvhpc*deb ; \t /opt/nvidia/hpc_sdk/Linux_\"$arch\"/\"$nverdot\"/compilers/bin/makelocalrc -x ; export MPICH_FC=\"$FC\" ; MPIF90=mpif90.mpich ; MPIRUN_PATH=/usr/bin/mpirun.mpich ; update-alternatives --set mpi /usr/bin/mpicc.mpich; update-alternatives --set mpirun /usr/bin/mpirun.mpich; update-alternatives --list mpi ; mpif90 -show; export ARMCI_NETWORK=MPI-TS; rm -f nvhpc*deb ; mkdir -p /opt/lib || true; rsync -av /opt/nvidia/hpc_sdk/Linux_\"$arch\"/\"$nverdot\"/compilers/lib/*.so* /opt/lib/.; unset SCALAPACK_SIZE; unset BUILD_SCALAPACK; export USE_PEIGS=1; fi && export PATH=/opt/nvidia/hpc_sdk/Linux_\"$arch\"/\"$nverdot\"/compilers/bin:\"$PATH\" && export LD_LIBRARY_PATH=/opt/nvidia/hpc_sdk/Linux_\"$arch\"/\"$nverdot\"/compilers/lib:\"$LD_LIBRARY_PATH\" \t && echo \"URL for cloning\" https://github.com/${GITHUB_REPOSITORY_OWNER}/nwchem.git \t && echo ca_certificate=/etc/ssl/certs/ca-certificates.crt > ~/.wgetrc && rm -rf nwchem||true; wget --progress=dot:giga https://github.com/${GITHUB_REPOSITORY_OWNER}/nwchem/tarball/\"$NWCHEM_BRANCH\" -O - | tar -xz --exclude=web --exclude=examples --exclude=doc --exclude=\"nwxc*\" --exclude=\"chem-library-tests\" \t && mv ${GITHUB_REPOSITORY_OWNER}-nwchem-* nwchem && cd nwchem/src && . /tmpfile; echo \"NWCHE

buildx failed with: ERROR: failed to build: failed to solve: process "/bin/bash -o pipefail -c ls -lrta /tmp && arch=$(uname -m) ; if [[ \"$arch\" == \"x86_64\" ]] || [[ \"$arch\" == \"aarch64\" ]] || [[ \"$arch\" == \"riscv64\" ]] || [[ \"$arch\" == \"ppc64le\" ]]; then echo \"export NWCHEM_TARGET=LINUX64\" > /tmpfile ; fi && arch_123=$(uname -m|cut -c 1-3); if [[ \"$arch\" == \"i686\" ]] || [[ \"$arch\" == \"i386\" ]] || [[ \"$arch_123\" == \"arm\" ]] ; then echo \"export NWCHEM_TARGET=LINUX\" > /tmpfile ; fi &&. /tmpfile; echo \"NWCHEM_TARGET is \" ${NWCHEM_TARGET} && echo \" defining modules according to CACHE_HIT= $CACHE_HIT and arch=$arch\" && if [[ ${FC} != \"nvfortran\" ]]; then export NWCHEM_MODULES+=\" xtb \"; fi &&\t if [[ \"$arch\" != \"x86_64\" ]]; then if [[ \"$CACHE_HIT\" == \"N\" ]]; then export NWCHEM_MODULES=\"nwdft\"; echo 'smaller build without cache. CACHE_HIT='$CACHE_HIT ; else echo 'large build with cache. CACHE_HIT='$CACHE_HIT ; export NWCHEM_MODULES=\"nwdft driver vib solvation gwmol python tce\" ; fi ; fi &&\t if [[ $(echo $NWCHEM_MODULES |grep xtb) ]] ;then export USE_TBLITE=1; fi &&\t echo \" NWCHEM_MODULES= $NWCHEM_MODULES \" && tries=0 ; until [ \"$tries\" -ge 10 ] ; do apt-get -q=2 update && apt-get -q=2 -y upgrade && apt-get -q=2 install -y --no-install-recommends rsync python3-dev g++ gfortran libopenmpi-dev openmpi-bin make unzip cmake git file wget curl tar bzip2 bc ca-certificates patch pkg-config libssl-dev python-is-python3 \t && break; \t tries=$((tries+1)) ; echo attempt no. $tries ; sleep 30 ; done \t && export PYTHONVERSION=$(python -V| cut -d ' ' -f 2 |cut -d . -f 1-2) \t && echo FCFCFC is ${FC} \t && echo NWCHEM_BRANCH is ${NWCHEM_BRANCH} \t && echo GITHUB_REPOSITORY_OWNER is ${GITHUB_REPOSITORY_OWNER} \t && arch=$(uname -m) \t && echo arch is \"$arch\" \t && arch_dpkg=$(dpkg --print-architecture) \t && if [[ \"$arch\" == \"aarch64\" ]]; then arch_dpkg=\"arm64\"; fi \t && if [[ \"$arch\" == \"x86_64\" ]]; then arch_dpkg=\"amd64\"; fi \t && nv_year=2022 && nv_major=22 && nv_minor=9 && nverdot=\"$nv_major\".\"$nv_minor\" && nverdash=\"$nv_major\"-\"$nv_minor\" \t && if [[ \"$FC\" == \"nvfortran\" ]]; then apt-get install -q=2 -y --no-install-recommends libtinfo5 libncursesw5 mpich libmpich-dev; wget --progress=dot:giga https://developer.download.nvidia.com/hpc-sdk/ubuntu/\"$arch_dpkg/\"nvhpc-\"$nverdash\"_\"$nverdot\"_$arch_dpkg.deb >& log1 ; wget --progress=dot:giga https://developer.download.nvidia.com/hpc-sdk/ubuntu/$arch_dpkg/nvhpc-\"$nv_year\"_\"$nverdot\"_\"$arch_dpkg\".deb >& log2 ; tail -n 2 log1 log2; ls -lrt nv*deb; dpkg -i nvhpc*deb ; \t /opt/nvidia/hpc_sdk/Linux_\"$arch\"/\"$nverdot\"/compilers/bin/makelocalrc -x ; export MPICH_FC=\"$FC\" ; MPIF90=mpif90.mpich ; MPIRUN_PATH=/usr/bin/mpirun.mpich ; update-alternatives --set mpi /usr/bin/mpicc.mpich; update-alternatives --set mpirun /usr/bin/mpirun.mpich; update-alternatives --list mpi ; mpif90 -show; export ARMCI_NETWORK=MPI-TS; rm -f nvhpc*deb ; mkdir -p /opt/lib || true; rsync -av /opt/nvidia/hpc_sdk/Linux_\"$arch\"/\"$nverdot\"/compilers/lib/*.so* /opt/lib/.; unset SCALAPACK_SIZE; unset BUILD_SCALAPACK; export USE_PEIGS=1; fi && export PATH=/opt/nvidia/hpc_sdk/Linux_\"$arch\"/\"$nverdot\"/compilers/bin:\"$PATH\" && export LD_LIBRARY_PATH=/opt/nvidia/hpc_sdk/Linux_\"$arch\"/\"$nverdot\"/compilers/lib:\"$LD_LIBRARY_PATH\" \t && echo \"URL for cloning\" https://github.com/${GITHUB_REPOSITORY_OWNER}/nwchem.git \t && echo ca_certificate=/etc/ssl/certs/ca-certificates.crt > ~/.wgetrc && rm -rf nwchem||true; wget --progress=dot:giga https://github.com/${GITHUB_REPOSITORY_OWNER}/nwchem/tarball/\"$NWCHEM_BRANCH\" -O - | tar -xz --exclude=web --exclude=examples --exclude=doc --exclude=\"nwxc*\" --exclude=\"chem-library-tests\" \t && mv ${GITHUB_REPOSITORY_OWNER}-nwchem-* nwchem && cd nwchem/src && . /tmpfile; echo \"NWCHE