diff --git a/.github/workflows/github_actions.yml b/.github/workflows/github_actions.yml index a2eaaeeb61..d7332b88c4 100644 --- a/.github/workflows/github_actions.yml +++ b/.github/workflows/github_actions.yml @@ -369,7 +369,7 @@ jobs: experimental: true mpi_impl: mpich armci_network: MPI-TS - nwchem_modules: "nwdft driver solvation" + nwchem_modules: "tinyqmpw" fc: flang-new-17 fail-fast: false env: diff --git a/src/config/makefile.h b/src/config/makefile.h index f6cd4e44e9..ecd3c11445 100644 --- a/src/config/makefile.h +++ b/src/config/makefile.h @@ -19,7 +19,7 @@ # For development tree #RELEASE := # For current release tree -RELEASE := 7.2.0 +RELEASE := 7.2.1 # ifndef NWCHEM_TOP @@ -251,6 +251,9 @@ endif #JN: under the new structure, tools should be listed first as # their header files are needed for dependency analysis of # other NWChem modules +ifdef USE_INTERNALBLAS + NW_CORE_SUBDIRS += blas lapack +endif ifdef USE_LIBXC NW_CORE_SUBDIRS += libext endif @@ -280,6 +283,10 @@ ifdef BUILD_OPENBLAS BLAS_LIB=$(BLASOPT) endif +ifdef USE_INTERNALBLAS + BLASOPT=-L$(NWCHEM_TOP)/lib/$(NWCHEM_TARGET)/ -lnwcblas + LAPACK_LIB=-L$(NWCHEM_TOP)/lib/$(NWCHEM_TARGET)/ -lnwclapack +endif ifdef BUILD_SCALAPACK NW_CORE_SUBDIRS += libext @@ -2131,6 +2138,9 @@ ifneq ($(TARGET),LINUX) CFLAGS_FORGA = -mabi=64 endif + ifeq ($(_CPU),loong64) + DONTHAVEM64OPT=Y + endif ifeq ($(_CPU),riscv64) DONTHAVEM64OPT=Y COPTIONS = -march=rv64gc -mabi=lp64d @@ -3903,7 +3913,7 @@ MKDIR = mkdir #extract defines to be used with linear algebra libraries ifdef USE_INTERNALBLAS DEFINES += -DBLAS_NOTHREADS - BLAS_SIZE=8 +# BLAS_SIZE=8 endif ifdef BUILD_OPENBLAS DEFINES += -DOPENBLAS diff --git a/src/libext/scalapack/build_scalapa.sh b/src/libext/scalapack/build_scalapa.sh index 16195c685e..e797bddff2 100755 --- a/src/libext/scalapack/build_scalapa.sh +++ b/src/libext/scalapack/build_scalapa.sh @@ -140,6 +140,10 @@ ln -sf scalapack-$COMMIT scalapack #tar xzf scalapack.tgz cd scalapack # macos accelerate does not contain dcombossq +if [[ ! -z "$USE_INTERNALBLAS" ]]; then + export USE_DCOMBSSQ=1 + BLASOPT="-L${NWCHEM_TOP}/lib/${NWCHEM_TARGET} -lnwclapack -lnwcblas" +fi if [[ $(echo "$LAPACK_LIB" |awk '/Accelerate/ {print "Y"; exit}' ) == "Y" ]]; then export USE_DCOMBSSQ=1 fi diff --git a/src/nwchem.F b/src/nwchem.F index 20b2ae6740..e3bfbda6fd 100644 --- a/src/nwchem.F +++ b/src/nwchem.F @@ -30,7 +30,7 @@ program nwchem c $Id$ c c ====================================================================================================== -C> \mainpage Northwest Computational Chemistry Package (NWChem) 7.2.0 +C> \mainpage Northwest Computational Chemistry Package (NWChem) 7.2.1 C> C> NWChem is an open-source computational chemistry package distributed under the terms of C> the Educational Community License (ECL) 2.0 @@ -470,7 +470,7 @@ subroutine nwchem_banner(input_filename, rtdb_name, ostartup, write(LuOut,*) write(LuOut,*) call util_print_centered(LuOut, - $ 'Northwest Computational Chemistry Package (NWChem) 7.2.0', + $ 'Northwest Computational Chemistry Package (NWChem) 7.2.1', $ 40, .true.) write(LuOut,*) write(LuOut,*) @@ -566,7 +566,7 @@ subroutine nwchem_banner(input_filename, rtdb_name, ostartup, C Print version information to ecce.out file C compiled(inp_strlen(compiled)+1:inp_strlen(compiled)+25) = - $ ' Version 7.2.0' + $ ' Version 7.2.1' call ecce_print_version(compiled(1:inp_strlen(compiled))) C If ( Inp_StrLen(BatchID) .gt. 0) then diff --git a/src/nwpw/nwpwlib/nwpwxc/nwpwxc_vdw3a.patch b/src/nwpw/nwpwlib/nwpwxc/nwpwxc_vdw3a.patch index e4f1974ba2..4b8f61fc3d 100644 --- a/src/nwpw/nwpwlib/nwpwxc/nwpwxc_vdw3a.patch +++ b/src/nwpw/nwpwlib/nwpwxc/nwpwxc_vdw3a.patch @@ -1,5 +1,5 @@ --- dftd3.f 2016-06-07 18:30:18.000000000 -0700 -+++ nwpwxc_vdw3a.F 2022-04-21 18:29:00.016746797 -0700 ++++ nwpwxc_vdw3a.F 2023-10-16 10:55:00.981252161 -0700 @@ -25,9 +25,36 @@ C For the GNU General Public License, see @@ -874,6 +874,15 @@ if(nn.eq.6) then s6 =xx(1) rs6 =xx(2) +@@ -1529,7 +1613,7 @@ + return + endif + ! read parameter file from home directory +- call system('hostname > .tmpx') ++ call util_system('hostname > .tmpx') + open(unit=43,file='.tmpx') + read(43,'(a)')ftmp + close(43,status='delete') @@ -1540,7 +1624,7 @@ if(ex)then open(unit=42,file=dtmp)