From a8da695f6beb9c9332df1d5269cf4179c3f6be04 Mon Sep 17 00:00:00 2001 From: sunlock0653 Date: Wed, 10 Dec 2025 19:42:21 +0800 Subject: [PATCH] fix 6.5.1 --- .../vasp/6.5.1/data.vasp.arm_clang.cpu.config | 145 ------------------ 1 file changed, 145 deletions(-) delete mode 100644 templates/vasp/6.5.1/data.vasp.arm_clang.cpu.config diff --git a/templates/vasp/6.5.1/data.vasp.arm_clang.cpu.config b/templates/vasp/6.5.1/data.vasp.arm_clang.cpu.config deleted file mode 100644 index 5b138a21..00000000 --- a/templates/vasp/6.5.1/data.vasp.arm_clang.cpu.config +++ /dev/null @@ -1,145 +0,0 @@ -[SERVER] -11.11.11.11 - -[DOWNLOAD] - -[DEPENDENCY] -set -e -set -x -module purge - -yum install rsync -y -./jarvis -install fftw/yum com -./jarvis -install hpckit/${HPCKIT_VERSION}/ any -cd ${JARVIS_TMP} -rm -rf ${JARVIS_TMP}/vasp.6.5.1 -tar xf ${JARVIS_DOWNLOAD}/vasp.6.5.1.tgz - -sed -i "5001c DO N=1,SIZE(BSE_INDEX%INDEX,1)" ${JARVIS_TMP}/vasp.6.5.1/src/bse_driver.F -sed -i "5001s/^/ /" ${JARVIS_TMP}/vasp.6.5.1/src/bse_driver.F -sed -i "5002c W1(N)%WDES1 => WDESK1" ${JARVIS_TMP}/vasp.6.5.1/src/bse_driver.F -sed -i "5002s/^/ /" ${JARVIS_TMP}/vasp.6.5.1/src/bse_driver.F -sed -i "5002a ENDDO" ${JARVIS_TMP}/vasp.6.5.1/src/bse_driver.F -sed -i "5003s/^/ /" ${JARVIS_TMP}/vasp.6.5.1/src/bse_driver.F -sed -i "5003a DO N=1,SIZE(BSE_INDEX%INDEX,2)" ${JARVIS_TMP}/vasp.6.5.1/src/bse_driver.F -sed -i "5004s/^/ /" ${JARVIS_TMP}/vasp.6.5.1/src/bse_driver.F -sed -i "5004a W3(N)%WDES1 => WDESK3" ${JARVIS_TMP}/vasp.6.5.1/src/bse_driver.F -sed -i "5005s/^/ /" ${JARVIS_TMP}/vasp.6.5.1/src/bse_driver.F -sed -i "5005a ENDDO" ${JARVIS_TMP}/vasp.6.5.1/src/bse_driver.F -sed -i "5006s/^/ /" ${JARVIS_TMP}/vasp.6.5.1/src/bse_driver.F - -sed -i "6124c DO N=1,SIZE(BSE_INDEX%INDEX,1)" ${JARVIS_TMP}/vasp.6.5.1/src/bse.F -sed -i "6124s/^/ /" ${JARVIS_TMP}/vasp.6.5.1/src/bse.F -sed -i "6125c W1(N)%WDES1 => WDESK1" ${JARVIS_TMP}/vasp.6.5.1/src/bse.F -sed -i "6125s/^/ /" ${JARVIS_TMP}/vasp.6.5.1/src/bse.F -sed -i "6125a ENDDO" ${JARVIS_TMP}/vasp.6.5.1/src/bse.F -sed -i "6126s/^/ /" ${JARVIS_TMP}/vasp.6.5.1/src/bse.F -sed -i "6126a DO N=1,SIZE(BSE_INDEX%INDEX,2)" ${JARVIS_TMP}/vasp.6.5.1/src/bse.F -sed -i "6127s/^/ /" ${JARVIS_TMP}/vasp.6.5.1/src/bse.F -sed -i "6127a W3(N)%WDES1 => WDESK3" ${JARVIS_TMP}/vasp.6.5.1/src/bse.F -sed -i "6128s/^/ /" ${JARVIS_TMP}/vasp.6.5.1/src/bse.F -sed -i "6128a ENDDO" ${JARVIS_TMP}/vasp.6.5.1/src/bse.F -sed -i "6129s/^/ /" ${JARVIS_TMP}/vasp.6.5.1/src/bse.F - -[ENV] -set -e -set -x -module purge -module use software/utils/hpckit/${HPCKIT_VERSION}/HPCKit/${HPCKIT_VERSION}/modulefiles -module load bisheng/compiler${BISHENG_VERSION}/bishengmodule -module load bisheng/hmpi${HMPI_VERSION}/release -module load bisheng/kml${HMPI_VERSION}/kml -module load bisheng/kml${HMPI_VERSION}/kblas/multi -export HPCKIT_PATH=$JARVIS_UTILS/hpckit/${HMPI_VERSION} -export KML_LIB=${HPCKIT_PATH}/HPCKit/${HMPI_VERSION}/kml/bisheng/lib -export KML_PATH=${HPCKIT_PATH}/HPCKit/${HMPI_VERSION}/kml -export LD_LIBRARY_PATH=${KML_LIB}/noarch:${KML_LIB}/${kp}:$LD_LIBRARY_PATH -export LD_LIBRARY_PATH=${KML_LIB}/${kp}/kblas/multi:$LD_LIBRARY_PATH -kml_path="-L${HPCKIT_PATH}/HPCKit/${HMPI_VERSION}/kml/bisheng/lib/noarch -lkm -lkm_l9" -kml_inc=${HPCKIT_PATH}/HPCKit/${HMPI_VERSION}/kml/bisheng/include -blas_path="-L${HPCKIT_PATH}/HPCKit/${HMPI_VERSION}/kml/bisheng/lib/${kp}/kblas/multi -lkblas" -fftw_path="-L${HPCKIT_PATH}/HPCKit/${HMPI_VERSION}/kml/bisheng/lib/${kp} -lkfft -lfftw3 -L/usr/lib64/ -lfftw3" -scalapack_path="-L${HPCKIT_PATH}/HPCKit/${HMPI_VERSION}/kml/bisheng/lib/${kp}/ -lkscalapack_full -lklapack_full -lkservice" - -[APP] -app_name = VASP -build_dir = ${JARVIS_TMP}/vasp.6.5.1 -binary_dir = ${JARVIS_TMP}/vasp.6.5.1/bin -case_dir = - -[BUILD] -cat > makefile.include << EOF -# Default precompiler options -CPP_OPTIONS = -DHOST=\"LinuxGNU\" \\ - -DMPI -DMPI_BLOCK=8000 -Duse_collective \\ - -DscaLAPACK \\ - -DCACHE_SIZE=5000 \\ - -Davoidalloc \\ - -Dvasp6 \\ - -Duse_bse_te \\ - -Dtbdyn \\ - -Dfock_dblbuf - -CPP = flang -E -C -w \$*\$(FUFFIX) >\$*\$(SUFFIX) \$(CPP_OPTIONS) - -FC = mpif90 -FCL = mpif90 - -FREE = -ffree-form -ffree-line-length-none - -FFLAGS = -w - -OFLAG = -O3 -ffp-contract=fast -ffpe-trap=invalid,zero,overflow -OFLAG_IN = \$(OFLAG) -DEBUG = -O0 -BLAS = $blas_path - -# For what used to be vasp.5.lib -CPP_LIB = \$(CPP) -FC_LIB = \$(FC) -CC_LIB = mpicc -CFLAGS_LIB = -O -FFLAGS_LIB = -O3 -FREE_LIB = \$(FREE) - -OBJECTS_LIB = linpack_double.o - -# For the parser library -CXX_PARS = mpicxx -LLIBS = -lstdc++ - -## -## Customize as of this point! Of course you may change the preceding -## part of this file as well if you like, but it should rarely be -## necessary ... -## - -# When compiling on the target machine itself, change this to the -# relevant target when cross-compiling for another architecture -VASP_TARGET_CPU ?= -march=native -FFLAGS += \$(VASP_TARGET_CPU) - -FFLAGS += -w -O3 -ffast-math -Ofast - -# scaLAPACK (mandatory) -SCALAPACK_ROOT ?= -SCALAPACK = $scalapack_path - -LLIBS += \$(SCALAPACK) \$(BLASPACK) - -# FFTW (mandatory) -FFTW_ROOT ?= -LLIBS += ${scalapack_path} ${blas_path} ${fftw_path} ${kml_path} -INCS += -I$kml_inc -I/usr/include -EOF - -echo `pwd` -make DEPS=1 -j all - -[CLEAN] -make veryclean - -[RUN] -run = mpirun --allow-run-as-root -np 32 -x OMP_NUM_THREADS=1 -binary = vasp_std 2>&1 | tee -a vasp.out -nodes = 1 -- Gitee