Compiler updates

.github/workflows/github_actions.yml

@@ -225,12 +225,6 @@ jobs:
  nwchem_modules: "tinyqmpw python"
  fc: ifx
  use_openmp: 2
- - os: ubuntu-20.04
- experimental: true 
- mpi_impl: mpich
- armci_network: MPI-PT
- nwchem_modules: "tinyqmpw python"
- fc: ifort
  - os: ubuntu-20.04
  experimental: true 
  mpi_impl: intel
@@ -392,6 +386,12 @@ jobs:
  armci_network: MPI-TS
  nwchem_modules: "nwdft driver solvation mp2_grad mcscf ccsd rimp2 fcidump nwc_columbus"
  fc: ifx
+ - os: ubuntu-22.04
+ experimental: true
+ mpi_impl: mpich
+ armci_network: MPI-TS
+ nwchem_modules: "tinyqmpw"
+ fc: flang-new-20
  - os: ubuntu-22.04
  experimental: true
  mpi_impl: mpich

QA/doqmtests.mpi

@@ -646,14 +646,8 @@ let "myexit+=$?"
 ./runtests.mpi.unix procs $np ch4-dft-scf-prop
 let "myexit+=$?"
 # superheavy elements check
-source ./qa_funcs.sh
-strings -a $(get_nwchem_executable) |grep Tennessine >& /dev/null
-exit_code=$?
-if [[ $exit_code == 0 ]]; then
- echo NWChem code ready for superheavy elements
- ./runtests.mpi.unix procs $np dft_tennessine
- let "myexit+=$?"
-fi
+./runtests.mpi.unix procs $np dft_tennessine
+let "myexit+=$?"
 #
 ./runtests.mpi.unix procs $np ccsdt_ompt_w3pvdz
 let "myexit+=$?"

src/config/makefile.h

@@ -2423,7 +2423,7 @@ ifneq ($(TARGET),LINUX)
  FOPTIONS += -qopt-report-file=stderr
  endif
  ifeq ($(V),-1)
-  FOPTIONS += -diag-disable=7713,8291,15009
+  FOPTIONS += -diag-disable=7713,8291,15009,10448
  endif
 # to avoid compiler crashes on simd directive. e.g .Version 15.0.2.164 Build 20150121
  ifdef USE_NOSIMD

src/solvation/hnd_coschg.F

@@ -588,6 +588,7 @@ subroutine hnd_coschg(g_dens,ndens,rtdb,geom,basis,nat,nefc,
  integer iter_cosmo_vem
  integer l_efczfx, k_efczfx ! memory handles for fixed cosmo-vem charges
  integer g_vem(3) ! ga handles for cosmo-vem GS potential, GS charges, and ES noneq charges
+ integer nefc_rtdb
  double precision, external :: ddot
 c
  oprint_energies = util_print("cosmo_energies",print_never)
@@ -873,6 +874,28 @@ subroutine hnd_coschg(g_dens,ndens,rtdb,geom,basis,nat,nefc,
 c
 c ----- calculate qraw = q* = A^{-1}BQ -----
 c
+ if (.not.rtdb_get(rtdb,'cosmo:n_raw',mt_int,1,nefc_rtdb))
+ c nefc_rtdb=0
+
+ iep=-99
+ ieq=-99
+ if (all) then
+ iep=i10
+ ieq=i20
+ else if (nucl) then
+ iep=i11
+ ieq=i21
+ else if (elec) then
+ iep=i12
+ ieq=i22
+ endif
+
+ if((nefc_rtdb.eq.0).or.(nefc_rtdb.ne.nefc)) then
+ call dfill(nefc,zero,dbl_mb(ieq),1)
+ status = rtdb_delete(rtdb,'cosmo:qraw')
+ status = rtdb_delete(rtdb,'cosmo:qrawn')
+ status = rtdb_delete(rtdb,'cosmo:qrawe')
+ else
  if (all) then
  if (.not.rtdb_get(rtdb,'cosmo:qraw',mt_dbl,nefc,
  d dbl_mb(i20))) then
@@ -885,36 +908,29 @@ subroutine hnd_coschg(g_dens,ndens,rtdb,geom,basis,nat,nefc,
 c If no raw nuclear COSMO charges were found initialize x=0
  call dfill(nefc,zero,dbl_mb(i21),1)
  endif
-  else if (elec) then
+ else if (elec) then
  if (.not.rtdb_get(rtdb,'cosmo:qrawe',mt_dbl,nefc,
  d dbl_mb(i22)))then
 c If no raw electron COSMO charges were found initialize x=0
  call dfill(nefc,zero,dbl_mb(i22),1)
  endif
- endif
+ endif
+ endif
 c
  direct=.true.
 c
 c ----- solve ... -----
 c
- iep=-99
- ieq=-99
- if (all) then
- iep=i10
- ieq=i20
- else if (nucl) then
- iep=i11
- ieq=i21
- else if (elec) then
- iep=i12
- ieq=i22
- endif
 
  call hnd_cg(nat,dbl_mb(iep),dbl_mb(ieq),nefc,
  1 dbl_mb(i40),dbl_mb(i50),dbl_mb(i60),
  d dbl_mb(i70),
  2 efcc,efcs,efczz,efciat,ratm)
 c
+ if (.not.rtdb_put(rtdb,'cosmo:n_raw',mt_int,1,nefc))
+ c call errquit('hnd_coschg: could not store n_raw COSMO ',
+ 1 nefc,RTDB_ERR)
+
  if (all) then
  if (.not.rtdb_put(rtdb,'cosmo:qraw',mt_dbl,nefc,
  d dbl_mb(i20))) then

src/tools/GNUmakefile

@@ -629,7 +629,7 @@ ifdef USE_GAGITHUB
  GA_BRANCH = develop
  else
  GA_DIR0=ga-$(GA_BRANCH)
- GA_DIR := (shell echo $(GA_DIR0) | sed -e 's/\//_/g')
+ GA_DIR := $(shell echo $(GA_DIR0) | sed -e 's/\//_/g')
  endif
  endif
 else

travis/build_env.sh

@@ -29,7 +29,11 @@ if [ -z "$DISTR" ] ; then
  DISTR=$dist
 fi
 echo DISTR is "$DISTR"
- IONEAPI_ROOT=~/apps/oneapi
+if [[ "$os" == "Darwin" ]]; then
+ IONEAPI_ROOT=~/apps/oneapi
+else
+ IONEAPI_ROOT=/opt/intel/oneapi
+fi
  if [[ "$os" == "Darwin" ]]; then
  if [ -z $XCODE_VERSION ]; then
  echo XCODE_VERSION is not set
@@ -151,16 +155,9 @@ if [[ "$os" == "Linux" ]]; then
  if [[ "$MPI_IMPL" == "intel" || "$FC" == "ifort" || "$FC" == "ifx" ]]; then
  export APT_KEY_DONT_WARN_ON_DANGEROUS_USAGE=1
  export TERM=dumb
- rm -f l_Base*sh l_HP*sh
- tries=0 ; until [ "$tries" -ge 10 ] ; do \
- dir_base="fdc7a2bc-b7a8-47eb-8876-de6201297144"
- dir_hpc="7f096850-dc7b-4c35-90b5-36c12abd9eaa"
- base="l_BaseKit_p_2024.1.0.596"
- hpc="l_HPCKit_p_2024.1.0.560"
- wget -nv https://registrationcenter-download.intel.com/akdlm/IRC_NAS/"$dir_hpc"/"$hpc".sh \
- && wget -nv https://registrationcenter-download.intel.com/akdlm/IRC_NAS/"$dir_base"/"$base".sh \
- && break ;\
- tries=$((tries+1)) ; echo attempt no. $tries ; sleep 30 ; done
+ wget -O- https://apt.repos.intel.com/intel-gpg-keys/GPG-PUB-KEY-INTEL-SW-PRODUCTS.PUB | gpg --dearmor | $MYSUDO tee /usr/share/keyrings/oneapi-archive-keyring.gpg > /dev/null
+ echo "deb [signed-by=/usr/share/keyrings/oneapi-archive-keyring.gpg] https://apt.repos.intel.com/oneapi all main" | $MYSUDO tee /etc/apt/sources.list.d/oneAPI.list
+ $MYSUDO apt-get update
 
  if [[ "$MPI_IMPL" == "intel" ]]; then
  mpi_bin=" " ; mpi_libdev=" " scalapack_libdev=" "
@@ -189,49 +186,17 @@ if [[ "$os" == "Linux" ]]; then
 
  fi
  if [[ "$FC" == "ifort" ]] || [[ "$FC" == "ifx" ]]; then
-# sh ./"$base".sh -a -c -s --action remove --install-dir $IONEAPI_ROOT --eula accept
-# sh ./"$hpc".sh -a -c -s --action remove --install-dir $IONEAPI_ROOT --eula accept
-
- sh ./"$base".sh -a -c -s --action install --components intel.oneapi.lin.mkl.devel --install-dir $IONEAPI_ROOT --eula accept
+ $MYSUDO apt-get install -y intel-oneapi-compiler-fortran intel-oneapi-mkl intel-oneapi-compiler-dpcpp-cpp libfabric-bin libnuma1
  if [[ "$?" != 0 ]]; then
  df -h
- echo "base kit install failed: exit code " "${?}"
+ echo "intel-oneapi-compiler-fortran install failed: exit code " "${?}"
  exit 1
  fi
- rm -rf $IONEAPI_ROOT/mkl/latest/lib/ia32
- rm -rf $IONEAPI_ROOT/mkl/latest/lib/intel64/*sycl*
- rm -rf $IONEAPI_ROOT/mkl/latest/lib/intel64/*_pgi_*
- rm -rf $IONEAPI_ROOT/mkl/latest/lib/intel64/*_gf_*
- intel_components="intel.oneapi.lin.ifort-compiler:intel.oneapi.lin.dpcpp-cpp-compiler"
- if [[ "$MPI_IMPL" == "intel" ]]; then
- intel_components+=":intel.oneapi.lin.mpi.devel"
- fi
- sh ./"$hpc".sh -a -c -s --action install \
- --components "$intel_components" \
- --install-dir $IONEAPI_ROOT --eula accept
- if [[ "$?" != 0 ]]; then
- df -h
- echo "hpc kit install failed: exit code " "${?}"
- exit 1
- fi
- rm -rf $IONEAPI_ROOT/compiler/latest/linux/lib/oclfpga
- rm -f ./"$hpc".sh ./"$base".sh
-#Critical updates for 2023.2
- wget https://registrationcenter-download.intel.com/akdlm/IRC_NAS/0d65c8d4-f245-4756-80c4-6712b43cf835/l_fortran-compiler_p_2023.2.1.8.sh
- sh l_fortran-compiler_p_2023.2.1.8.sh -a -c -s --action install --install-dir $IONEAPI_ROOT --components intel.oneapi.lin.ifort-compiler --eula accept
- wget https://registrationcenter-download.intel.com/akdlm/IRC_NAS/ebf5d9aa-17a7-46a4-b5df-ace004227c0e/l_dpcpp-cpp-compiler_p_2023.2.1.8.sh
- sh l_dpcpp-cpp-compiler_p_2023.2.1.8.sh -a -s --install-dir $IONEAPI_ROOT --eula accept
- if [[ "$?" != 0 ]]; then
- echo "apt-get install failed: exit code " "${?}"
- exit 1
- fi
- rm -f l_*comp*sh || true
- rm -rf $IONEAPI_ROOT/compiler/latest/linux/lib/oclfpga || true
  source "$IONEAPI_ROOT"/setvars.sh || true
  export I_MPI_F90="$FC"
  "$FC" -V ; if [[ $? != 0 ]]; then echo "Intel SW install failed"; exit 1; fi
  icx -V
-
+ sudo rm -rf $MKLROOT/lib/*sycl* || true
  fi
  if [[ "$FC" == 'flang-new-'* ]]; then
  wget https://apt.llvm.org/llvm.sh
@@ -242,8 +207,8 @@ if [[ "$os" == "Linux" ]]; then
  fi
  if [[ "$FC" == "flang" ]]; then
  if [[ "USE_AOMP" == "Y" ]]; then
- aomp_major=18
- aomp_minor=0-0
+ aomp_major=19
+ aomp_minor=0-3
  wget -nv https://github.com/ROCm-Developer-Tools/aomp/releases/download/rel_"$aomp_major"."$aomp_minor"/aomp_Ubuntu2004_"$aomp_major"."$aomp_minor"_amd64.deb
  $MYSUDO dpkg -i aomp_Ubuntu2004_"$aomp_major"."$aomp_minor"_amd64.deb
  export PATH=/usr/lib/aomp_"$aomp_major"."$aomp_minor"/bin/:$PATH

travis/nwchem.bashrc

@@ -54,7 +54,16 @@ if [[ "$FC" == "nvfortran" ]]; then
  export MPICH_FC=nvfortran
 fi
 if [[ "$FC" == "ifort" ]] || [[ "$FC" == "ifx" ]] ; then
- IONEAPI_ROOT=~/apps/oneapi
+ if [[ "$os" == "Darwin" ]]; then
+ IONEAPI_ROOT=~/apps/oneapi
+ else
+ IONEAPI_ROOT=/opt/intel/oneapi
+# fix runtime mpi_init error
+# export FI_LOG_LEVEL=TRACE
+ export FI_PROVIDER=shm
+ echo "*** output of fi_info ***"
+ echo $(fi_info -l) || true
+ fi
 # source "$IONEAPI_ROOT"/compiler/latest/env/vars.sh
  source "$IONEAPI_ROOT"/setvars.sh --force
  export I_MPI_F90="$FC"