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NWChem/travis/run_qas.sh
edoapra c88ea3bfc6
disabling tcp OMPI btl 
because of the error mca_btl_tcp_frag_send: writev failed
2025-12-15 09:40:05 -08:00

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#!/usr/bin/env bash
# Exit on error
set -e
#OpenMPI fixes
export OMPI_MCA_plm_rsh_agent=ssh
# export OMPI_MCA_btl=self,tcp
export OMPI_MCA_osc=^ucx
# export OMPI_MCA_btl_tcp_if_include=lo
# source env. variables
if [[ -z "$TRAVIS_BUILD_DIR" ]] ; then
TRAVIS_BUILD_DIR=$(pwd)
fi
if [[ "$SKIP_CACHE" != 1 ]] ; then
source $TRAVIS_BUILD_DIR/travis/nwchem.bashrc
fi
# check if nwchem binary has been cached
echo NWCHEM_EXECUTABLE is "$NWCHEM_EXECUTABLE"
if [[ -f "$NWCHEM_EXECUTABLE" ]] ; then
EXTRA_BUILD=0
else
echo 'Cached NWChem binary not found, recompiling'
$TRAVIS_BUILD_DIR/travis/config_nwchem.sh
$TRAVIS_BUILD_DIR/travis/compile_nwchem.sh
EXTRA_BUILD=1
fi
if [[ "$BUILD_MPICH" == 1 ]] ; then
export PATH=$TRAVIS_BUILD_DIR/src/libext/bin:$PATH
export MPIRUN_PATH=$TRAVIS_BUILD_DIR/src/libext/bin/mpirun
fi
os=`uname`
arch=`uname -m`
if [[ -d "$TRAVIS_BUILD_DIR/.cachedir/files/libraries" ]]; then
export NWCHEM_BASIS_LIBRARY=$TRAVIS_BUILD_DIR/.cachedir/files/libraries/
export NWCHEM_NWPW_LIBRARY=$TRAVIS_BUILD_DIR/.cachedir/files/libraryps/
fi
nprocs=2
if [[ ! -z "$USE_OPENMP" ]]; then
nprocs=1
export OMP_NUM_THREADS="$USE_OPENMP"
export OMP_STACKSIZE=32M
fi
if [[ "$os" == "Darwin" && "$ARMCI_NETWORK" == MPI-PT ]] ; then
nprocs=1
fi
env|egrep MP
do_largeqas=1
if [[ "$CACHE_HIT" == "N" ]] || [[ "$EXTRA_BUILD" == "1" ]] || [[ ! -z "$USE_SIMINT" ]] || [[ "$arch" == "ppc64le" ]] || [[ "$arch" == "riscv64" ]]; then
do_largeqas=0
fi
if [[ "$os" == "Linux" && "$MPI_IMPL" == "mpich" ]]; then
export MPIRUN_PATH=/usr/bin/mpirun.mpich
fi
if [[ "$os" == "Darwin" && "NWCHEM_MODULES" == "tce" ]]; then
do_largeqas=0
fi
if [[ "$os" == "Darwin" && "$FC" == "flang" ]]; then
do_largeqas=0
fi
if [[ ! -z "$USE_INTERNALBLAS" ]]; then
do_largeqas=0
fi
case "$ARMCI_NETWORK" in
MPI-PR)
nprocs=$(( nprocs + 1 ))
if [[ "$BUILD_MPICH" == 1 && $nprocs > 2 ]]; then
nprocs=2
fi
case "$MPI_IMPL" in
openmpi)
export MPIRUN_NPOPT="-mca mpi_yield_when_idle 0 --oversubscribe -np "
;;
esac
case "$os" in
Darwin)
do_largeqas=0
;;
esac
;;
SOCKETS)
do_largeqas=0
;;
MPI-MT)
do_largeqas=0
;;
MPI-PT)
do_largeqas=0
export COMEX_MAX_NB_OUTSTANDING=16
;;
MPI3)
case "$os" in
Darwin)
do_largeqas=0
;;
esac
;;
ARMCI)
case "$os" in
# fixes segfault for bse_ethene in ga_copy_patch...ARMCII_Iov_op_datatype
Linux)
ulimit -s unlimited
;;
esac
;;
esac
if [[ "$MPI_IMPL" == "openmpi" ]]; then
export MPIRUN_NPOPT=" --allow-run-as-root -mca mpi_yield_when_idle 0 --oversubscribe -np "
fi
if [[ "$MPI_IMPL" == "intel" ]]; then
#to avoid segfault with FI_PROVIDER=shm in MPI_Finalize with Intel MPI 2021.15
export FI_PROVIDER=tcp
fi
if [[ -d "$TRAVIS_BUILD_DIR/.cachedir/files/libraries" ]]; then
echo === ls binaries cache ===
ls -lrt $TRAVIS_BUILD_DIR/.cachedir/binaries/$NWCHEM_TARGET/ || true
fi
echo do_largeqas "$do_largeqas"
echo =========================
if [[ -z "$TRAVIS_HOME" ]]; then
echo 'no using sleep loop'
else
export USE_SLEEPLOOP=1
fi
if [[ "$NWCHEM_MODULES" == "tce" ]]; then
cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs tce_n2 tce_ccsd_t_h2o tce_h2o_eomcc
cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs tce_cc2_c2
cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs ducc_be
if [[ "$do_largeqas" == 1 ]]; then
cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs tce_ipccsd_f2 tce_eaccsd_ozone
fi
else
# check if dft is among modules
if [[ ! $(grep -i dft $TRAVIS_BUILD_DIR/src/stubs.F| awk '/dft_input/') ]]; then
cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs dft_he2+
cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs bas_details
cd $TRAVIS_BUILD_DIR/QA && NWCHEM_BASIS_LIBRARY=${NWCHEM_TOP}/src/basis/libraries.bse/ ./runtests.mpi.unix procs $nprocs adft_he2+
if [[ ! $(grep -i prop $TRAVIS_BUILD_DIR/src/stubs.F| awk '/prop_input/') ]]; then
cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs prop_mep_gcube
fi
if [[ ! $(grep -i cosmo $TRAVIS_BUILD_DIR/src/stubs.F| awk '/cosmo_input/') ]]; then
cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs cosmo_h2o_dft
if [[ "$do_largeqas" == 1 ]]; then
cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs cosmo_h2cco2_opt
fi
fi
if [[ ! $(grep -i gw $TRAVIS_BUILD_DIR/src/stubs.F| awk '/gw_input/') ]]; then
cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs ritddft_h2o ritddft_co
cd $TRAVIS_BUILD_DIR/QA && NWCHEM_BASIS_LIBRARY=${NWCHEM_TOP}/src/basis/libraries.bse/ ./runtests.mpi.unix procs $nprocs gw_closedshell gw_openshell gw_symmetry
fi
if [[ ! $(grep -i bse $TRAVIS_BUILD_DIR/src/stubs.F| awk '/bse_input/') ]]; then
cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs bse_ethene
fi
if [[ ! $(grep -i dplot $TRAVIS_BUILD_DIR/src/stubs.F| awk '/dplot_input/') ]]; then
cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs rt_tddft_dplot
fi
else
echo ' dft_input stubbed'
fi
if [[ ! $(grep -i xtb $TRAVIS_BUILD_DIR/src/stubs.F| awk '/xtb_input/') ]]; then
cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix xtb_siosi7
cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix xtb_siosi3
fi
if [[ "$USE_SIMINT" != "1" ]] ; then
# check if pspw is among modules
if [[ ! $(grep -i pspw $TRAVIS_BUILD_DIR/src/stubs.F| awk '/pspw_input/') ]]; then
#skip pspw when openmp is on
if [[ -z "$USE_OPENMP" ]]; then
cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs pspw
fi
fi
fi
# check if python is among modules
if [[ ! $(grep -i python $TRAVIS_BUILD_DIR/src/stubs.F| awk '/python_input/') ]]; then
cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs pyqa3
fi
if [[ "$do_largeqas" == 1 ]]; then
if [[ ! $(grep -i dft $TRAVIS_BUILD_DIR/src/stubs.F| awk '/dft_input/') ]]; then
cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs dft_siosi3 h2o_opt
cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs adft_siosi3
cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs tddft_h2o
if [[ ! $(grep -i prop $TRAVIS_BUILD_DIR/src/stubs.F| awk '/prop_input/') ]]; then
cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs h2o2-response
fi
cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs dft_scan
cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs dft_ncap
cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs dft_ch3_h2o_revm06
cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs dft_smear
cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs dft_he2p_wb97
cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs ritddft_pyridine
cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs tddftgrad_h2o_cis_lda
cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs au2-sarc-zora-mp
cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs x2c-h2se
cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs dftd3_c6cn
cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs xe-zora-mp-so
cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs oniom2
if [[ ! -z "$USE_LIBXC" ]] || [[ ! -z "$LIBXC_INCLUDE" ]]; then
cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs libxc_he2+
cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs libxc_scanl
fi
if [[ ! -z "$BUILD_ELPA" ]]; then
cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs dft_siosi3_elpa
fi
fi
if [[ ! $(grep -i mp2_input $TRAVIS_BUILD_DIR/src/stubs.F| awk '/mp2_input/') ]]; then
if [[ ! $(grep -i ccsd_input $TRAVIS_BUILD_DIR/src/stubs.F| awk '/ccsd_input/') ]]; then
cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs ccsdt_w3pvdz ccsdt_ompt_w3pvdz
cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs n2_ccsd h2mp2 grad_ozone auh2o aump2
fi
fi
if [[ ! $(grep -i pspw $TRAVIS_BUILD_DIR/src/stubs.F| awk '/pspw_input/') ]]; then
#skip pspw_md when openmp is on
if [[ -z "$USE_OPENMP" ]]; then
cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs pspw_md
fi
fi
if [[ ! $(grep -i dft_input $TRAVIS_BUILD_DIR/src/stubs.F| awk '/dft_input/') ]]; then
if [[ ! $(grep -i prop_input $TRAVIS_BUILD_DIR/src/stubs.F| awk '/prop_input/') ]]; then
cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs ch3radical_unrot
fi
cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs rt_tddft_dimer_charge
# check if qmd is among modules
if [[ ! $(grep -i qmd $TRAVIS_BUILD_DIR/src/stubs.F| awk '/qmd/') ]]; then
if [[ ! -z "$BUILD_PLUMED" ]]; then
cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs qmd_plumed_xtb_sn2
fi
fi
fi
fi
if [[ ! $(grep -i ine\ md_input $TRAVIS_BUILD_DIR/src/stubs.F| awk '/md_input/') ]]; then
cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs water/water_pme
fi
fi
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