diff --git a/bin/python b/bin/python new file mode 100755 index 00000000..c5b1d08f --- /dev/null +++ b/bin/python @@ -0,0 +1,4 @@ +#!/bin/bash + +exec python3 $@ + diff --git a/bin/qpsh b/bin/qpsh index 1c511248..8db562bb 100755 --- a/bin/qpsh +++ b/bin/qpsh @@ -1,6 +1,7 @@ #!/bin/bash -export QP_ROOT=$(dirname "$(readlink -f "$0")")/.. +REALPATH=$( cd "$(dirname "$0")" ; pwd -P ) +export QP_ROOT=${REALPATH}/.. bash --init-file <(cat << EOF [[ -f /etc/bashrc ]] && source /etc/bashrc diff --git a/bin/zcat b/bin/zcat new file mode 100755 index 00000000..715d4842 --- /dev/null +++ b/bin/zcat @@ -0,0 +1,22 @@ +#!/bin/bash + +# On Darwin: try gzcat if available, otherwise use Python + +if [[ $(uname -s) = Darwin ]] ; then + which gzcat &> /dev/null + if [[ $? -eq 0 ]] ; then + exec gzcat $@ + else + + exec python3 << EOF +import sys +import gzip +with gzip.open("$1", "rt") as f: + print(f.read()) +EOF + fi +else + command=$(which -a zcat | grep -v 'qp2/bin/' | head -1) + exec $command $@ +fi + diff --git a/config/gfortran.cfg b/config/gfortran.cfg index 33ce48ba..41181c32 100644 --- a/config/gfortran.cfg +++ b/config/gfortran.cfg @@ -10,7 +10,7 @@ # # [COMMON] -FC : gfortran -g -ffree-line-length-none -I . -fPIC -march=native +FC : gfortran -g -ffree-line-length-none -I . -fPIC -march=native -std=legacy LAPACK_LIB : -lblas -llapack IRPF90 : irpf90 IRPF90_FLAGS : --ninja --align=32 --assert -DSET_NESTED diff --git a/config/gfortran_armpl.cfg b/config/gfortran_armpl.cfg index 370e396e..245cc8ea 100644 --- a/config/gfortran_armpl.cfg +++ b/config/gfortran_armpl.cfg @@ -13,7 +13,7 @@ # # [COMMON] -FC : gfortran -g -ffree-line-length-none -I . -fPIC -march=native +FC : gfortran -g -ffree-line-length-none -I . -fPIC -march=native -std=legacy LAPACK_LIB : -larmpl_lp64_mp IRPF90 : irpf90 IRPF90_FLAGS : --ninja --align=32 --assert -DSET_NESTED diff --git a/config/gfortran_avx.cfg b/config/gfortran_avx.cfg index 747dff67..5b51c640 100644 --- a/config/gfortran_avx.cfg +++ b/config/gfortran_avx.cfg @@ -10,7 +10,7 @@ # # [COMMON] -FC : gfortran -ffree-line-length-none -I . -mavx -g -fPIC +FC : gfortran -ffree-line-length-none -I . -mavx -g -fPIC -std=legacy LAPACK_LIB : -llapack -lblas IRPF90 : irpf90 IRPF90_FLAGS : --ninja --align=32 -DSET_NESTED diff --git a/config/gfortran_debug.cfg b/config/gfortran_debug.cfg index 51e5a500..f903142a 100644 --- a/config/gfortran_debug.cfg +++ b/config/gfortran_debug.cfg @@ -10,7 +10,7 @@ # # [COMMON] -FC : gfortran -g -ffree-line-length-none -I . -fPIC +FC : gfortran -g -ffree-line-length-none -I . -fPIC -std=legacy LAPACK_LIB : -lblas -llapack IRPF90 : irpf90 IRPF90_FLAGS : --ninja --align=32 --assert -DSET_NESTED diff --git a/config/gfortran_macos.cfg b/config/gfortran_macos.cfg new file mode 100644 index 00000000..4fffca29 --- /dev/null +++ b/config/gfortran_macos.cfg @@ -0,0 +1,62 @@ +# Common flags +############## +# +# -ffree-line-length-none : Needed for IRPF90 which produces long lines +# -lblas -llapack : Link with libblas and liblapack libraries provided by the system +# -I . : Include the curent directory (Mandatory) +# +# --ninja : Allow the utilisation of ninja. (Mandatory) +# --align=32 : Align all provided arrays on a 32-byte boundary +# +# +[COMMON] +FC : gfortran -ffree-line-length-none -I . -g -fPIC -std=legacy +LAPACK_LIB : -llapack -lblas +IRPF90 : irpf90 +IRPF90_FLAGS : --ninja --align=32 -DSET_NESTED -DMACOS + +# Global options +################ +# +# 1 : Activate +# 0 : Deactivate +# +[OPTION] +MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below +CACHE : 0 ; Enable cache_compile.py +OPENMP : 1 ; Append OpenMP flags + +# Optimization flags +#################### +# +# -Ofast : Disregard strict standards compliance. Enables all -O3 optimizations. +# It also enables optimizations that are not valid +# for all standard-compliant programs. It turns on +# -ffast-math and the Fortran-specific +# -fno-protect-parens and -fstack-arrays. +[OPT] +FCFLAGS : -Ofast -march=native + +# Profiling flags +################# +# +[PROFILE] +FC : -p -g +FCFLAGS : -Ofast + +# Debugging flags +################# +# +# -fcheck=all : Checks uninitialized variables, array subscripts, etc... +# -g : Extra debugging information +# +[DEBUG] +FCFLAGS : -fcheck=all -g + +# OpenMP flags +################# +# +[OPENMP] +FC : -fopenmp +IRPF90_FLAGS : --openmp + diff --git a/config/gfortran_mpi.cfg b/config/gfortran_mpi.cfg index 1af3ca45..7cc88f1f 100644 --- a/config/gfortran_mpi.cfg +++ b/config/gfortran_mpi.cfg @@ -10,7 +10,7 @@ # # [COMMON] -FC : mpif90 -ffree-line-length-none -I . -g -fPIC +FC : mpif90 -ffree-line-length-none -I . -g -fPIC -std=legacy LAPACK_LIB : -lblas -llapack IRPF90 : irpf90 IRPF90_FLAGS : --ninja --align=32 -DMPI -DSET_NESTED diff --git a/config/gfortran_openblas.cfg b/config/gfortran_openblas.cfg index ab67d8c3..5db46fce 100644 --- a/config/gfortran_openblas.cfg +++ b/config/gfortran_openblas.cfg @@ -10,7 +10,7 @@ # # [COMMON] -FC : gfortran -g -ffree-line-length-none -I . -fPIC -march=native +FC : gfortran -g -ffree-line-length-none -I . -fPIC -march=native -std=legacy LAPACK_LIB : -lopenblas IRPF90 : irpf90 IRPF90_FLAGS : --ninja --align=32 --assert -DSET_NESTED diff --git a/configure b/configure index 3ccdf37b..7fd73839 100755 --- a/configure +++ b/configure @@ -19,7 +19,11 @@ git submodule init git submodule update # Update ARM or x86 dependencies -ARCHITECTURE=$(uname -m) +SYSTEM=$(uname -s) +if [[ $SYSTEM = "Linux" ]] ; then + SYSTEM="" +fi +ARCHITECTURE=$(uname -m)$SYSTEM cd ${QP_ROOT}/external/qp2-dependencies git checkout master git pull @@ -275,6 +279,7 @@ EOF cd "\${QP_ROOT}"/external tar --gunzip --extract --file qp2-dependencies/zeromq-4.2.5.tar.gz cd zeromq-* + [[ "${SYSTEM}" = "Darwin" ]] && ./autogen.sh ./configure --prefix="\$QP_ROOT" --without-libsodium --enable-libunwind=no make -j 8 make install diff --git a/scripts/module/create_executables_list.sh b/scripts/module/create_executables_list.sh index 67e1aba2..41d8853d 100755 --- a/scripts/module/create_executables_list.sh +++ b/scripts/module/create_executables_list.sh @@ -11,7 +11,11 @@ fi cd ${QP_ROOT}/data rm -f executables +if [[ "$(uname -s)" = "Darwin" ]] ; then +EXES=$(find -L ${QP_ROOT}/src -maxdepth 2 -depth -perm +111 -type f | grep -e "${QP_ROOT}/src/[^/]*/[^/]*$" |sort ) +else EXES=$(find -L ${QP_ROOT}/src -maxdepth 2 -depth -executable -type f | grep -e "${QP_ROOT}/src/[^/]*/[^/]*$" |sort ) +fi for EXE in $EXES do diff --git a/src/ezfio_files/00.create.bats b/src/ezfio_files/00.create.bats index 49430a0b..f1751c6e 100644 --- a/src/ezfio_files/00.create.bats +++ b/src/ezfio_files/00.create.bats @@ -53,7 +53,6 @@ function run { @test "B-B" { - qp set_file b2_stretched.ezfio run b2_stretched.zmt 1 0 6-31g } diff --git a/src/ezfio_files/ezfio.irp.f b/src/ezfio_files/ezfio.irp.f index 7e414a04..02f45571 100644 --- a/src/ezfio_files/ezfio.irp.f +++ b/src/ezfio_files/ezfio.irp.f @@ -33,6 +33,8 @@ BEGIN_PROVIDER [ character*(1024), ezfio_filename ] call ezfio_set_file(ezfio_filename) +IRP_IF MACOS +IRP_ELSE ! Adjust out-of-memory killer flag such that the current process will be ! killed first by the OOM killer, allowing compute nodes to survive integer :: getpid @@ -40,6 +42,7 @@ BEGIN_PROVIDER [ character*(1024), ezfio_filename ] write(pidc,*) getpid() write(command,*) 'echo 15 > /proc//'//trim(adjustl(pidc))//'/oom_adj' call system(command) +IRP_ENDIF PROVIDE file_lock diff --git a/src/hartree_fock/10.hf.bats b/src/hartree_fock/10.hf.bats index 6e7d0233..b496a089 100644 --- a/src/hartree_fock/10.hf.bats +++ b/src/hartree_fock/10.hf.bats @@ -39,7 +39,7 @@ rm -rf $EZFIO qp create_ezfio -b def2-svp hcn.xyz -o $EZFIO qp run scf mv hcn_charges.xyz ${EZFIO}_point_charges.xyz -python write_pt_charges.py ${EZFIO} +python3 write_pt_charges.py ${EZFIO} qp set nuclei point_charges True qp run scf | tee ${EZFIO}.pt_charges.out energy="$(ezfio get hartree_fock energy)" diff --git a/src/nuclei/write_pt_charges.py b/src/nuclei/write_pt_charges.py index 03ac859b..910f03aa 100644 --- a/src/nuclei/write_pt_charges.py +++ b/src/nuclei/write_pt_charges.py @@ -52,7 +52,7 @@ fncharges.write(" "+str(n_charges)+'\n') fncharges.close() mv_in_ezfio(EZFIO,tmp) -# Write the file containing the charges and set in EZFIO folder +# Write the file containing the charges and set in EZFIO folder tmp="pts_charge_z" fcharges = open(tmp,'w') fcharges.write(" 1\n") diff --git a/src/utils/memory.irp.f b/src/utils/memory.irp.f index 41ec0428..ab85c21b 100644 --- a/src/utils/memory.irp.f +++ b/src/utils/memory.irp.f @@ -33,6 +33,8 @@ subroutine resident_memory(value) call usleep(10) value = 0.d0 +IRP_IF MACOS +IRP_ELSE iunit = getUnitAndOpen('/proc/self/status','r') do read(iunit,*,err=10,end=20) key, value @@ -43,6 +45,7 @@ subroutine resident_memory(value) end do 20 continue close(iunit) +IRP_ENDIF value = value / (1024.d0*1024.d0) call unlock_io() end function @@ -58,6 +61,9 @@ subroutine total_memory(value) double precision, intent(out) :: value call lock_io() + value = 0.d0 +IRP_IF MACOS +IRP_ELSE iunit = getUnitAndOpen('/proc/self/status','r') do read(iunit,*,err=10,end=20) key, value @@ -68,6 +74,7 @@ subroutine total_memory(value) end do 20 continue close(iunit) +IRP_ENDIF value = value / (1024.d0*1024.d0) call unlock_io() end function