packages/nwchem.md

@@ -10,9 +10,142 @@ NWChem: Open Source High-Performance Computational Chemistry. NWChem aims to pro
 <!-- Label: BuildMaturity=NeedsPatch -->
  
 # Versions
+[NWChem 7.0 ARM](#build-details-for-version-70-acfl)
 [NWChem 6.8 ARM](#build-details-for-version-68-arm) -
 [NWChem 6.8 GCC](#build-details-for-version-68-gcc)
 
+
+# Build Details For Version 7.0 ACfL
+
+NWChem 7.0 presents a number of improvements for building and running on Arm based systems such as:
+* Removal of deprecated MPI-1 interface calls
+* Auto recognition of Arm Compiler
+* No need to patch
+
+A number of the QA tests still fail, most due to small precision errors - so validation is highly encouraged. 
+
+## Configuration
+
+1. NWChem 7.0
+2. Arm Compiler for Linux 20.0
+3. Arm Perforamce Libraries 20.0
+4. Open MPI version 4.0.2
+5. Tested on TX2 running CentOS 8
+6. Last updated 14/05/20
+
+## Build instructions
+
+### Downloading and unpack the packages
+
+```
+wget https://github.com/nwchemgit/nwchem/archive/v7.0.0-release.tar.gz
+tar xf v7.0.0-release.tar.gz
+cd nwchem-7.0.0-release
+export NWCHEM_TOP=$PWD
+```
+
+### Modify the Make file
+
+```
+patch -p0 <<EOF
+--- src/config/makefile.h   2020-05-12 07:32:42.500000000 -0500
++++ src/config/makefile.h.arm   2020-02-25 19:08:40.000000000 -0600
+@@ -2273,6 +2273,14 @@
+     endif
+   endif
+ 
++  ifeq (\$(_CC),armclang)
++    COPTIONS   +=   -O3 -funroll-loops -mcpu=native -armpl
++    ifdef USE_OPENMP
++      COPTIONS += -fopenmp
++    endif
++  endif
++
++
+   ifeq (\$(_FC),gfortran)
+     ifdef  USE_GPROF
+       FOPTIONS += -pg
+@@ -2315,13 +2323,13 @@
+ 
+     DEFINES   +=   -DARMFLANG
+     LINK.f = \$(FC)  \$(LDFLAGS) 
+-    FOPTIMIZE  = -O3 -Mfma -ffp-contract=fast
++    FOPTIMIZE  = -O3 -Mfma -ffp-contract=fast -fno-backslash
+     ifeq (\$(V),1)
+     \$(info     ARMFLANG FOPTIMIZE = \${FOPTIMIZE})
+     endif
+ 
+     FDEBUG += -g -O 
+-    FOPTIMIZE +=  -mtune=native
++    FOPTIMIZE +=  -mcpu=native -armpl
+ 
+     ifndef USE_FPE
+       FOPTIMIZE  += -ffast-math #2nd time
+EOF
+```
+
+### Build configuration
+
+```
+export CC=armclang
+export CXX=armclang++
+export FC=armflang
+
+export NWCHEM_TARGET=LINUX64
+export ARMCI_NETWORK=MPI-PR
+
+# Setup MPI PATHS
+# Set to "y" to indicate that NWChem should be compiled with MPI
+export USE_MPI=y
+# Set to "y" for the NWPW module to use fortran-bindings of MPI (Generally set when USE_MPI is set)
+export USE_MPIF=y
+# Set to "y" for the NWPW module to use Integer*4 fortran-bindings of MPI. (Generally set when USE_MPI is set on most platforms)
+export USE_MPIF4=y
+
+# Use this to guess MPI value or set yourself
+${NWCHEM_TOP}/src/tools/guess-mpidefs
+
+# export MPI_INCLUDE="</path/to/mpi/includes>"
+# export MPI_LIB="</path/to/mpi/libs/dir>"
+# export LIBMPI="<list of mpi libraries>"
+
+
+export NWCHEM_MODULES="all"
+export BLAS_LIBS="-L$ARMPL_DIR/lib -larmpl_ilp64"
+export BLASOPT=${BLAS_LIBS}
+export BLAS_SIZE=8
+
+# Same for LAPACK
+# export LAPACK="-L</path/to/arm/performace/libraries/dir> -larmpl_ilp64"
+# If you have used the provided module then you can just use
+export LAPACK="-L$ARMPL_DIR/lib -larmpl_ilp64"
+export LAPACK_LIBS="$LAPACK"
+export LAPACK_LIB="$LAPACK"
+export LAPACK_SIZE=8
+
+# possibly need this for the configure step for GA ?
+FFLAG_INT=-i8
+
+```
+
+### Build and install
+```
+cd $NWCHEM_TOP/src
+make nwchem_config
+make -j 28 | tee make.log
+```
+
+### Testing
+```
+# Run some QA tests
+#--------------------
+cd $NWCHEM_TOP/QA
+export NWCHEM_EXECUTABLE=$NWCHEM_TOP/bin/${NWCHEM_TARGET}/nwchem
+./doqmtests.mpi 16 | tee doqmtests.mpi.log
+```
+There are a number of failed test cases, see notes note at [end](#testing-2).
+
+
 # Build Details For Version 6.8 Arm
 
 ## Configuration