diff --git a/templates/acessiii/acesiii.arm.bisheng.hpckit.config b/templates/acessiii/acesiii.arm.bisheng.hpckit.config index 923c882fa91237eb6185b3124f89ec890fc8aa64..dbcdbabd26bf691679133b405685b9e2327f9c74 100644 --- a/templates/acessiii/acesiii.arm.bisheng.hpckit.config +++ b/templates/acessiii/acesiii.arm.bisheng.hpckit.config @@ -38,7 +38,7 @@ sed -i 's/SERIAL_CPP="g++"/SERIAL_CPP=mpicxx/g' configure ./configure FCFLAGS="-D__fortran -D__fortran77 -fPIC -DMPIF2C -DMPI2 -ffast-math -march=armv8-a -mtune=tsv110 -std=f77" CFLAGS="-DMPIF2C -DMPI2 -DC_SUFFIX -DCB_SUFFIX -DMPI2 -Wno-return-type -Wno-int-conversion" CXXFLAGS="-DMPIF2C -DC_SUFFIX -DCB_SUFFIX -DMPI2" CC=mpicc CXX=mpicxx FC=mpifort sed -i '21s/^\(\s*\).*/\1SIAL_COMPILER_LIBS= -lstdc++ -lsip1 -lsip2 -lsial -lsip_shared -lframelib -laces2 -lgeopt -lsymcor -laces2 -lerd -loed -ldup -lsip1 -lsip2 $(LIBS) -lflang -lflangmain/' src/sial_compiler/compiler/Makefile sed -i '24c LIB_DIRS:=-L../../../lib $(LIB_DIRS) -L${JARVIS_ROOT}/software/utils/hpckit/24.0.0/HPCKit/latest/compiler/bisheng/lib' src/sial_compiler/compiler/Makefile -sed -i '16c LIBS:= -lstdc++ -lsip1 -lsip2 -lsialinst -lsip_shared -lframelib -laces2 -lgeopt -lsymcor -laces2 -lprop_ints -lerd -loed -lecp -ldup -lsip1 -lsip2 -lsialinst -lsip1 -lsip2 $(LIBS) -lflang -lflangmain -L${JARVIS_ROOT}/software/utils/hpckit/24.0.0/HPCKit/latest/compiler/bisheng/lib -L${JARVIS_ROOT}/software/utils/hpckit/24.0.0/HPCKit/24.0.0/kml/bisheng/lib/neon -L${JARVIS_ROOT}/software/utils/hpckit/24.0.0/HPCKit/24.0.0/kml/bisheng/lib/neon/kblas/pthread -lklapack_full -lkblas' src/main/Makefile +sed -i '16c LIBS:= -lstdc++ -lsip1 -lsip2 -lsialinst -lsip_shared -lframelib -laces2 -lgeopt -lsymcor -laces2 -lprop_ints -lerd -loed -lecp -ldup -lsip1 -lsip2 -lsialinst -lsip1 -lsip2 $(LIBS) -lflang -lflangmain -L${JARVIS_ROOT}/software/utils/hpckit/24.0.0/HPCKit/latest/compiler/bisheng/lib -L${JARVIS_ROOT}/software/utils/hpckit/24.0.0/HPCKit/24.0.0/kml/bisheng/lib/${kp} -L${JARVIS_ROOT}/software/utils/hpckit/24.0.0/HPCKit/24.0.0/kml/bisheng/lib/${kp}/kblas/pthread -lklapack_full -lkblas' src/main/Makefile make [CLEAN] diff --git a/templates/berkeleygw/3.0.1/berkeleygw.arm.bisheng.hpckit.config b/templates/berkeleygw/3.0.1/berkeleygw.arm.bisheng.hpckit.config index e39f3a37c93bf390a26a6ff0d082f2be90b94835..aad1f231236822b97bff710bf7d778492ab394ca 100644 --- a/templates/berkeleygw/3.0.1/berkeleygw.arm.bisheng.hpckit.config +++ b/templates/berkeleygw/3.0.1/berkeleygw.arm.bisheng.hpckit.config @@ -64,8 +64,8 @@ C_DEBUGFLAG = REMOVE = /bin/rm -f FFTWLIB = \${JARVIS_LIBS}/bisheng4.1.0/hmpi2.4.3/fftw/3.3.8/lib/libfftw3.a FFTWINCLUDE = \${JARVIS_LIBS}/bisheng4.1.0/hmpi2.4.3/fftw/3.3.8/include -LAPACKLIB = -L\${JARVIS_UTILS}/hpckit/24.0.0/HPCKit/24.12.30/kml/bisheng/lib/neon -lklapack_full -L\${JARVIS_UTILS}/hpckit/24.0.0/HPCKit/24.12.30/kml/bisheng/lib/neon/kblas/pthread -lkblas -SCALAPACKLIB = -L\${JARVIS_UTILS}/hpckit/24.0.0/HPCKit/24.12.30/kml/bisheng/lib/neon -lkscalapack_full \$(LAPACKLIB) +LAPACKLIB = -L\${JARVIS_UTILS}/hpckit/24.0.0/HPCKit/24.12.30/kml/bisheng/lib/${kp} -lklapack_full -L\${JARVIS_UTILS}/hpckit/24.0.0/HPCKit/24.12.30/kml/bisheng/lib/${kp}/kblas/pthread -lkblas +SCALAPACKLIB = -L\${JARVIS_UTILS}/hpckit/24.0.0/HPCKit/24.12.30/kml/bisheng/lib/${kp} -lkscalapack_full \$(LAPACKLIB) TESTSCRIPT = make check-parallel EOF diff --git a/templates/gromacs/2025.3/data.gromacs.arm.cpu.config b/templates/gromacs/2025.3/data.gromacs.arm.cpu.config index 59399aa170ccda2a2fa3545e1bb0333165ff74b0..c1a2d8800e0cf59db4753eb3e8be6fde46a32f4f 100644 --- a/templates/gromacs/2025.3/data.gromacs.arm.cpu.config +++ b/templates/gromacs/2025.3/data.gromacs.arm.cpu.config @@ -48,7 +48,7 @@ mkdir -p build cd build export KML_LIB_PATH=${JARVIS_ROOT}/software/utils/hpckit/${HPCKit_Version}/HPCKit/${HPCKit_Version}/kml/bisheng/lib -cmake ../ -DCMAKE_INSTALL_PREFIX=$JARVIS_ROOT/software/apps/bisheng${BISHENG_VERSION}-hmpi${HMPI_VERSION}/gromacs-2025.3 -DCMAKE_BUILD_TYPE=Release -DGMX_MPI=ON -DCMAKE_C_COMPILER=clang -DCMAKE_CXX_COMPILER=clang++ -DMPI_C_COMPILER=mpicc -DMPI_CXX_COMPILER=mpicxx -DGMX_INSTALL_LEGACY_API=ON -DGMX_HWLOC=ON -DGMX_EXTERNAL_LAPACK=ON -DGMX_LAPACK_USER=$KML_LIB_PATH/${kp}/libklapack_full.so -DGMX_EXTERNAL_BLAS=ON -DGMX_BLAS_USER=$KML_LIB_PATH/${kp}/kblas/pthread/libkblas.so -DGMX_SIMD=ARM_SVE -DGMX_OPENMP=ON -DGMX_FFT_LIBRARY=fftw3 -DFFTWF_LIBRARY=$KML_LIB_PATH/noarch/libfftw3f.so -DCMAKE_CXX_FLAGS="-L$KML_LIB_PATH/noarch -lkm" -DGMX_SIMD_ARM_SVE_LENGTH=256 +cmake ../ -DCMAKE_INSTALL_PREFIX=$JARVIS_ROOT/software/apps/bisheng${BISHENG_VERSION}-hmpi${HMPI_VERSION}/gromacs-2025.3 -DCMAKE_BUILD_TYPE=Release -DGMX_MPI=ON -DCMAKE_C_COMPILER=clang -DCMAKE_CXX_COMPILER=clang++ -DMPI_C_COMPILER=mpicc -DMPI_CXX_COMPILER=mpicxx -DGMX_INSTALL_LEGACY_API=ON -DGMX_HWLOC=ON -DGMX_EXTERNAL_LAPACK=ON -DGMX_LAPACK_USER=$KML_LIB_PATH/${kp}/libklapack_full.so -DGMX_EXTERNAL_BLAS=ON -DGMX_BLAS_USER=$KML_LIB_PATH/${kp}/kblas/multi/libkblas.so -DGMX_SIMD=ARM_SVE -DGMX_OPENMP=ON -DGMX_FFT_LIBRARY=fftw3 -DFFTWF_LIBRARY=$KML_LIB_PATH/noarch/libfftw3f.so -DCMAKE_CXX_FLAGS="-L$KML_LIB_PATH/noarch -lkm" -DGMX_SIMD_ARM_SVE_LENGTH=256 make -j make install diff --git a/templates/honpas/data.honpas.arm.cpu.kgcc.config b/templates/honpas/data.honpas.arm.cpu.kgcc.config index c79b43710030869148bcd4f34b208bf6c28dfa3f..289413097971fbba7b38349adf22d883d513a815 100644 --- a/templates/honpas/data.honpas.arm.cpu.kgcc.config +++ b/templates/honpas/data.honpas.arm.cpu.kgcc.config @@ -46,9 +46,9 @@ rm -rf arch.make ln -s ../ARCH-HONPAS/honpas-gnu-openmpi.make arch.make sed -i '18s/.*/SIESTA_ARCH = aarch64/' arch.make sed -i '27s/.*/FFLAGS = -O2 -fPIC -ftree-vectorize -fallow-argument-mismatch/' arch.make -sed -i "42s|.*|BLAS_LIBS = -L${JARVIS_ROOT}/software/utils/hpckit/2025.3.30/HPCKit/25.0.0/kml/gcc/lib/neon/kblas/multi -lkblas|" arch.make -sed -i "43s|.*|LAPACK_LIBS = -L${JARVIS_ROOT}/software/utils/hpckit/2025.3.30/HPCKit/25.0.0/kml/gcc/lib/neon -lklapack_full|" arch.make -sed -i "44s|.*|SCALAPACK_LIBS= -L${JARVIS_ROOT}/software/utils/hpckit/2025.3.30/HPCKit/25.0.0/kml/gcc/lib/neon -lkscalapack_full|" arch.make +sed -i "42s|.*|BLAS_LIBS = -L${JARVIS_ROOT}/software/utils/hpckit/2025.3.30/HPCKit/25.0.0/kml/gcc/lib/${kp}/kblas/multi -lkblas|" arch.make +sed -i "43s|.*|LAPACK_LIBS = -L${JARVIS_ROOT}/software/utils/hpckit/2025.3.30/HPCKit/25.0.0/kml/gcc/lib/${kp} -lklapack_full|" arch.make +sed -i "44s|.*|SCALAPACK_LIBS= -L${JARVIS_ROOT}/software/utils/hpckit/2025.3.30/HPCKit/25.0.0/kml/gcc/lib/${kp} -lkscalapack_full|" arch.make make -j8 [CLEAN] diff --git a/templates/plink/1.9/data.plink.arm-920.cpu.config b/templates/plink/1.9/data.plink.arm-920.cpu.config index 0840d9e8cf0bafcc195e3060d0e7066381456592..951e6aa47592864642b2a045b3e951336c98ee19 100644 --- a/templates/plink/1.9/data.plink.arm-920.cpu.config +++ b/templates/plink/1.9/data.plink.arm-920.cpu.config @@ -30,9 +30,9 @@ binary_dir = ${JARVIS_TMP_DOWNLOAD}/plink-ng-master/bin case_dir = [BUILD] -grep -rl "\-llapack -lblas -lcblas -latlas" | xargs sed -i 's%\-llapack -lblas -lcblas -latlas%-L\${JARVIS_COMPILER}/hpckit/24.0.0/HPCKit/24.12.30/kml/gcc/lib/neon/kblas/pthread -L\${JARVIS_COMPILER}/hpckit/24.0.0/HPCKit/24.12.30/kml/gcc/lib/neon -lkblas -lklapack_full -fopenmp%g' -grep -rl "\-llapack -lcblas -lblas" | xargs sed -i 's%\-llapack -lcblas -lblas%\-L\${JARVIS_COMPILER}/hpckit/24.0.0/HPCKit/24.12.30/kml/gcc/lib/neon/kblas/pthread -L\${JARVIS_COMPILER}/hpckit/24.0.0/HPCKit/24.12.30/kml/gcc/lib/neon -lkblas -lklapack_full -fopenmp%g' -grep -rl "\-llapack -lf77blas -latlas" | xargs sed -i 's%\-llapack -lf77blas -latlas%\-L\${JARVIS_COMPILER}/hpckit/24.0.0/HPCKit/24.12.30/kml/gcc/lib/neon/kblas/pthread -L\${JARVIS_COMPILER}/hpckit/24.0.0/HPCKit/24.12.30/kml/gcc/lib/neon -lkblas -lklapack_full -fopenmp%g' +grep -rl "\-llapack -lblas -lcblas -latlas" | xargs sed -i 's%\-llapack -lblas -lcblas -latlas%-L\${JARVIS_COMPILER}/hpckit/24.0.0/HPCKit/24.12.30/kml/gcc/lib/${kp}/kblas/pthread -L\${JARVIS_COMPILER}/hpckit/24.0.0/HPCKit/24.12.30/kml/gcc/lib/${kp} -lkblas -lklapack_full -fopenmp%g' +grep -rl "\-llapack -lcblas -lblas" | xargs sed -i 's%\-llapack -lcblas -lblas%\-L\${JARVIS_COMPILER}/hpckit/24.0.0/HPCKit/24.12.30/kml/gcc/lib/${kp}/kblas/pthread -L\${JARVIS_COMPILER}/hpckit/24.0.0/HPCKit/24.12.30/kml/gcc/lib/${kp} -lkblas -lklapack_full -fopenmp%g' +grep -rl "\-llapack -lf77blas -latlas" | xargs sed -i 's%\-llapack -lf77blas -latlas%\-L\${JARVIS_COMPILER}/hpckit/24.0.0/HPCKit/24.12.30/kml/gcc/lib/${kp}/kblas/pthread -L\${JARVIS_COMPILER}/hpckit/24.0.0/HPCKit/24.12.30/kml/gcc/lib/${kp} -lkblas -lklapack_full -fopenmp%g' sed -i 's%cblas.h%kblas.h%g' 1.9/plink_matrix.h sed -i 's%cblas.h%kblas.h%g' 2.0/plink2_matrix.h cd 1.9/ diff --git a/templates/qp2/2.2.2/qp2.arm.bisheng.hpckit.py3.config b/templates/qp2/2.2.2/qp2.arm.bisheng.hpckit.py3.config index 857a08ba16795dbfb71a3aa3a349165852998e6b..d9f4c648ac1671e34524ac67fcc8bcaafd09c2b8 100755 --- a/templates/qp2/2.2.2/qp2.arm.bisheng.hpckit.py3.config +++ b/templates/qp2/2.2.2/qp2.arm.bisheng.hpckit.py3.config @@ -82,7 +82,7 @@ sed -i 's/derf/erf/g' src/dft_utils_func/routines_exc_sr_lda.irp.f cat > config/flang_hmpi.cfg <