* Initial version of nwchem "build05": Using "OPENIB" backend.

wahab/builds/nwchem/nwbuild05-OPENIB-internal-blas-lapack.sh

@@ -0,0 +1,82 @@
+#!/bin/bash
+#
+# 20210414 - First version, forked off nwbuild04-ARMCI-MPI-internal-blas-lapack.sh
+
+    module load ucx/1.9 openmpi/3.1.4
+
+    #export NWCHEM_TOP=/opt/nwchem.build04c
+    # FOR TESTINGS --> shortcut to the above path due to path cannot exceed 64 chars :(
+    export NWCHEM_TOP=/scratch/wpurwant/BUILD/nwchem7/gcc7.3-openmpi3.1.4/nwchem.OPENIB  # FOR TESTINGS
+    export NWCHEM_TOP=/scratch/wpurwant/.L/nwchem.OPENIB
+
+    export NWCHEM_MODULES="all"  # skip "python"
+    export NWCHEM_TARGET=LINUX64
+
+    if false; then
+        COMPILER_DIR=$NWCHEM_TOP/compilers
+        mkdir -p $COMPILER_DIR
+        if ! test -e $COMPILER_DIR/gcc; then ln -sf $(which $CC) $COMPILER_DIR/gcc; fi
+        if ! test -e $COMPILER_DIR/g++; then ln -sf $(which $CXX) $COMPILER_DIR/g++; fi
+        if ! test -e $COMPILER_DIR/gfortran; then ln -sf $(which $FC) $COMPILER_DIR/gfortran; fi
+
+        # Make this THE path to find gcc, g++, and gfortran:
+        PATH=$COMPILER_DIR:$PATH
+    fi
+
+    # Override the compiler's names to point to the CONDA-provided toolchains
+    export CC=gcc
+    export CXX=g++
+    export FC=gfortran
+    echo PATH=$PATH
+
+    mkdir -p $NWCHEM_TOP
+    test -d $NWCHEM_TOP/src || tar -C $NWCHEM_TOP -xf /cm/shared/containers/srcs/nwchem/v7.0.0-release.tar.gz --strip-components=1
+    test -d $NWCHEM_TOP/src/tools/ga-5.7.1 || tar -C $NWCHEM_TOP/src/tools -xf /cm/shared/containers/srcs/nwchem/ga-5.7.1.tar.gz
+
+    # scale down: do not use external LAPACK or BLAS
+    export USE_MPI=y
+    export USE_NOIO=y
+    export USE_SCALAPACK=n
+    export USE_PYTHON64=n
+    # FORCE:
+    export USE_INTERNALBLAS=y
+
+    export ARMCI_NETWORK=OPENIB
+
+    export SCALAPACK_SIZE=8
+    export BLAS_SIZE=8
+
+    #export SCALAPACK="-lmkl_scalapack_ilp64 -lmkl_gf_ilp64 -lmkl_gnu_thread -lmkl_core -lmkl_blacs_intelmpi_ilp64 -lgomp -lpthread -lm -ldl"
+    #export SCALAPACK_LIB="$SCALAPACK"
+
+    #export BLASOPT="-lmkl_gf_ilp64 -lmkl_gnu_thread -lmkl_core -lgomp -lpthread -lm -ldl"
+    #export LAPACK_LIB=$BLASOPT
+
+    if false; then
+        export PYTHONHOME=/opt/conda
+        export PYTHONVERSION=2.7
+        (
+            cd /opt/conda/bin
+            ln -s python-config python2.7-config
+        )
+    fi
+
+    unset CFLAGS
+    unset CXXFLAGS
+    unset CPPFLAGS
+    unset FCFLAGS
+    unset FFLAGS
+
+    cd $NWCHEM_TOP/src
+
+    make nwchem_config
+    # Not needed anymore:
+    #sed -i config/makefile.h \
+    #    -e 's:-i8:-fdefault-integer-8:'
+
+    echo "Compiler locations:"
+    echo "CC = $CC => $(which $CC)"
+    echo "FC = $FC => $(which $FC)"
+    echo "PATH = $PATH"
+
+    make