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cp2k-2022.1.local.psmp.patch

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  • cp2k-2022.1.local.psmp.patch 10.55 KiB
    --- tools/toolchain/install/arch/local.psmp     2022-09-24 20:28:47.000000000 +0300
    +++ arch/local.psmp     2022-09-24 22:10:39.000000000 +0300
    @@ -9,11 +9,11 @@
     WFLAGS      =
     #
     FCDEBFLAGS  =
    -CFLAGS      = -nofor-main -O2 -fopenmp -fp-model precise -funroll-loops -g -qopenmp-simd -traceback -xHost -wd279  $(PROFOPT)  -I/opt/software/openmpi/4/4.1.4-intel/include -pthread  -I'/root/build/cp2k-2022.1/tools/toolchain/install/openblas-0.3.20/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/fftw-3.3.10/include'  -I'/root/build/cp2k-2022.1/tools/toolchain/install/libxc-5.2.3/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/libxsmm-1.17/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/COSMA-2.5.1/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/elpa-2021.11.002/cpu/include/elpa_openmp-2021.11.002/modules' -I'/root/build/cp2k-2022.1/tools/toolchain/install/elpa-2021.11.002/cpu/include/elpa_openmp-2021.11.002/elpa' -I'/root/build/cp2k-2022.1/tools/toolchain/install/gsl-2.7/include' -I/root/build/cp2k-2022.1/tools/toolchain/install/hdf5-1.12.0/include -I/root/build/cp2k-2022.1/tools/toolchain/install/spglib-1.16.2/include -I'/root/build/cp2k-2022.1/tools/toolchain/install/SpFFT-1.0.6/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/SpLA-1.5.4/include/spla' -I/root/build/cp2k-2022.1/tools/toolchain/install/sirius-7.3.1/include -std=c11 -Wall -Wextra -Werror -Wno-vla-parameter -Wno-deprecated-declarations $(DFLAGS)
    -FCFLAGS     = -nofor-main -O2 -fopenmp -fp-model precise -funroll-loops -g -qopenmp-simd -traceback -xHost -wd279  $(PROFOPT)  -I/opt/software/openmpi/4/4.1.4-intel/include -pthread  -I'/root/build/cp2k-2022.1/tools/toolchain/install/openblas-0.3.20/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/fftw-3.3.10/include'  -I'/root/build/cp2k-2022.1/tools/toolchain/install/libxc-5.2.3/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/libxsmm-1.17/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/COSMA-2.5.1/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/elpa-2021.11.002/cpu/include/elpa_openmp-2021.11.002/modules' -I'/root/build/cp2k-2022.1/tools/toolchain/install/elpa-2021.11.002/cpu/include/elpa_openmp-2021.11.002/elpa' -I'/root/build/cp2k-2022.1/tools/toolchain/install/gsl-2.7/include' -I/root/build/cp2k-2022.1/tools/toolchain/install/hdf5-1.12.0/include -I/root/build/cp2k-2022.1/tools/toolchain/install/spglib-1.16.2/include -I'/root/build/cp2k-2022.1/tools/toolchain/install/SpFFT-1.0.6/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/SpLA-1.5.4/include/spla' -I/root/build/cp2k-2022.1/tools/toolchain/install/sirius-7.3.1/include $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS) 
    -CXXFLAGS    = -O2 -fPIC -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native --std=c++11 $(DFLAGS) -Wno-deprecated-declarations
    +CFLAGS      = -nofor-main -O2 -fopenmp -fp-model precise -funroll-loops -g -qopenmp-simd -traceback -xHost -wd279  $(PROFOPT)  -I/opt/software/openmpi/4/4.1.4-intel/include -pthread  -I'/root/build/cp2k-2022.1/tools/toolchain/install/openblas-0.3.20/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/fftw-3.3.10/include'  -I'/root/build/cp2k-2022.1/tools/toolchain/install/libxc-5.2.3/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/libxsmm-1.17/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/COSMA-2.5.1/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/elpa-2021.11.002/cpu/include/elpa_openmp-2021.11.002/modules' -I'/root/build/cp2k-2022.1/tools/toolchain/install/elpa-2021.11.002/cpu/include/elpa_openmp-2021.11.002/elpa' -I'/root/build/cp2k-2022.1/tools/toolchain/install/gsl-2.7/include' -I/root/build/cp2k-2022.1/tools/toolchain/install/hdf5-1.12.0/include -I/root/build/cp2k-2022.1/tools/toolchain/install/spglib-1.16.2/include -I'/root/build/cp2k-2022.1/tools/toolchain/install/SpFFT-1.0.6/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/SpLA-1.5.4/include/spla' -I/root/build/cp2k-2022.1/tools/toolchain/install/sirius-7.3.1/include -std=c11 -Wall -Wextra -Werror -Wno-vla-parameter -Wno-deprecated-declarations $(DFLAGS) -I/root/build/cp2k-2022.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include -I/opt/software/libint-v2.6.0-cp2k-lmax-5-intel/include
    +FCFLAGS     = -nofor-main -O2 -fopenmp -fp-model precise -funroll-loops -g -qopenmp-simd -traceback -xHost -wd279  $(PROFOPT)  -I/opt/software/openmpi/4/4.1.4-intel/include -pthread  -I'/root/build/cp2k-2022.1/tools/toolchain/install/openblas-0.3.20/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/fftw-3.3.10/include'  -I'/root/build/cp2k-2022.1/tools/toolchain/install/libxc-5.2.3/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/libxsmm-1.17/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/COSMA-2.5.1/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/elpa-2021.11.002/cpu/include/elpa_openmp-2021.11.002/modules' -I'/root/build/cp2k-2022.1/tools/toolchain/install/elpa-2021.11.002/cpu/include/elpa_openmp-2021.11.002/elpa' -I'/root/build/cp2k-2022.1/tools/toolchain/install/gsl-2.7/include' -I/root/build/cp2k-2022.1/tools/toolchain/install/hdf5-1.12.0/include -I/root/build/cp2k-2022.1/tools/toolchain/install/spglib-1.16.2/include -I'/root/build/cp2k-2022.1/tools/toolchain/install/SpFFT-1.0.6/include' -I'/root/build/cp2k-2022.1/tools/toolchain/install/SpLA-1.5.4/include/spla' -I/root/build/cp2k-2022.1/tools/toolchain/install/sirius-7.3.1/include $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS)  -I/root/build/cp2k-2022.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include -I/opt/software/libint-v2.6.0-cp2k-lmax-5-intel/include
    +CXXFLAGS    = -O2 -fPIC -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native --std=c++11 $(DFLAGS) -Wno-deprecated-declarations -I/root/build/cp2k-2022.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include -I/opt/software/libint-v2.6.0-cp2k-lmax-5-intel/include
     #
    -LDFLAGS     =  $(FCFLAGS) -Wl,--enable-new-dtags -pthread -L/opt/software/openmpi/4/4.1.4-intel/lib -Wl,-rpath -Wl,/opt/software/openmpi/4/4.1.4-intel/lib -Wl,--enable-new-dtags    -L'/root/build/cp2k-2022.1/tools/toolchain/install/openblas-0.3.20/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/openblas-0.3.20/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/fftw-3.3.10/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/fftw-3.3.10/lib' -L'/opt/software/libint-v2.6.0-cp2k-lmax-5-intel/lib' -Wl,-rpath='/opt/software/libint-v2.6.0-cp2k-lmax-5-intel/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/libxc-5.2.3/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/libxc-5.2.3/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/libxsmm-1.17/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/libxsmm-1.17/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/scalapack-2.1.0/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/scalapack-2.1.0/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/COSMA-2.5.1/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/COSMA-2.5.1/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/elpa-2021.11.002/cpu/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/elpa-2021.11.002/cpu/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/gsl-2.7/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/gsl-2.7/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/hdf5-1.12.0/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/hdf5-1.12.0/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/spglib-1.16.2/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/spglib-1.16.2/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/libvori-220621/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/libvori-220621/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/SpFFT-1.0.6/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/SpFFT-1.0.6/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/sirius-7.3.1/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/sirius-7.3.1/lib'
    +LDFLAGS     =  $(FCFLAGS) -Wl,--enable-new-dtags -pthread -L/opt/software/openmpi/4/4.1.4-intel/lib -Wl,-rpath -Wl,/opt/software/openmpi/4/4.1.4-intel/lib -Wl,--enable-new-dtags    -L'/root/build/cp2k-2022.1/tools/toolchain/install/openblas-0.3.20/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/openblas-0.3.20/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/fftw-3.3.10/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/fftw-3.3.10/lib' -L'/opt/software/libint-v2.6.0-cp2k-lmax-5-intel/lib' -Wl,-rpath='/opt/software/libint-v2.6.0-cp2k-lmax-5-intel/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/libxc-5.2.3/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/libxc-5.2.3/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/libxsmm-1.17/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/libxsmm-1.17/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/scalapack-2.1.0/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/scalapack-2.1.0/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/COSMA-2.5.1/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/COSMA-2.5.1/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/elpa-2021.11.002/cpu/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/elpa-2021.11.002/cpu/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/gsl-2.7/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/gsl-2.7/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/hdf5-1.12.0/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/hdf5-1.12.0/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/spglib-1.16.2/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/spglib-1.16.2/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/libvori-220621/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/libvori-220621/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/SpFFT-1.0.6/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/SpFFT-1.0.6/lib' -L'/root/build/cp2k-2022.1/tools/toolchain/install/sirius-7.3.1/lib' -Wl,-rpath='/root/build/cp2k-2022.1/tools/toolchain/install/sirius-7.3.1/lib' -L/root/build/cp2k-2022.1/tools/toolchain/install/SpLA-1.5.4/lib/
     LIBS        = -lsirius  -lspla -lspfft -lsymspg -lhdf5 -lhdf5_hl -lz -lgsl -lelpa_openmp -lcosma_prefixed_pxgemm -lcosma -lcosta  -lscalapack -lxsmmf -lxsmm -ldl -lpthread -lxcf03 -lxc -lint2 -lfftw3_mpi -lfftw3 -lfftw3_omp   -lmpi_cxx -lmpi  -lopenblas -lvori -lstdc++ -lstdc++
     #
     FYPPFLAGS   = -n --line-marker-format=gfortran5