From 628109eb6920888676ec2b9660fc6d0da297ca9d Mon Sep 17 00:00:00 2001
From: Jay <1978952100@qq.com>
Date: Wed, 3 Sep 2025 06:52:57 +0000
Subject: [PATCH] add templates/vasp/6.5.1/data.vasp.arm_gcc.cpu.config.

Signed-off-by: Jay <1978952100@qq.com>
---
 .../vasp/6.5.1/data.vasp.arm_gcc.cpu.config   | 127 ++++++++++++++++++
 1 file changed, 127 insertions(+)
 create mode 100644 templates/vasp/6.5.1/data.vasp.arm_gcc.cpu.config

diff --git a/templates/vasp/6.5.1/data.vasp.arm_gcc.cpu.config b/templates/vasp/6.5.1/data.vasp.arm_gcc.cpu.config
new file mode 100644
index 0000000..a4512b1
--- /dev/null
+++ b/templates/vasp/6.5.1/data.vasp.arm_gcc.cpu.config
@@ -0,0 +1,127 @@
+[SERVER]
+11.11.11.11
+
+[DOWNLOAD]
+
+[DEPENDENCY]
+set -e
+set -x
+module purge
+./jarvis -install fftw/yum com
+if [[ $UseLatest -eq 1 ]]; then
+    HPCKit_Version=latest
+else
+    HPCKit_Version=25.0.0
+fi
+./jarvis -install hpckit/${HPCKit_Version}/ any
+cd ${JARVIS_TMP}
+rm -rf ${JARVIS_TMP}/vasp.6.5.1
+tar xf ${JARVIS_DOWNLOAD}/vasp.6.5.1.tgz
+
+
+
+[ENV]
+set -e
+set -x
+module purge
+
+if [[ $UseLatest -eq 1 ]]; then
+    HPCKit_Version=latest
+else
+    HPCKit_Version=25.0.0
+fi
+GCC_VERSION=`ls software/utils/hpckit/${HPCKit_Version}/HPCKit/${HPCKit_Version}/modulefiles/gcc|grep compiler|awk -F "compiler" '{print $2}'`
+HMPI_VERSION=`ls software/utils/hpckit/${HPCKit_Version}/HPCKit/${HPCKit_Version}/modulefiles/gcc|grep hmpi|awk -F "hmpi" '{print $2}'`
+module use software/utils/hpckit/${HPCKit_Version}/HPCKit/${HPCKit_Version}/modulefiles
+module load gcc/compiler${GCC_VERSION}/gccmodule
+module load gcc/hmpi${HMPI_VERSION}
+module load gcc/kml${HMPI_VERSION}/kml
+module load gcc/kml${HMPI_VERSION}/kblas/multi
+export HPCKIT_PATH=$JARVIS_UTILS/hpckit/${HMPI_VERSION}
+export KML_LIB=${HPCKIT_PATH}/HPCKit/${HMPI_VERSION}/kml/gcc/lib
+export KML_PATH=${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
+export kml_path="-L${HPCKIT_PATH}/HPCKit/${HMPI_VERSION}/kml/gcc/lib/${kp} -lkm -lkm_l9"
+export kml_inc=${HPCKIT_PATH}/HPCKit/${HMPI_VERSION}/kml/gcc/include
+export blas_path="-L${HPCKIT_PATH}/HPCKit/${HMPI_VERSION}/kml/gcc/lib/${kp}/kblas/multi -lkblas"
+export fftw_path="-L${HPCKIT_PATH}/HPCKit/${HMPI_VERSION}/kml/gcc/lib/${kp} -lkfft -lfftw3"
+export scalapack_path="-L${HPCKIT_PATH}/HPCKit/${HMPI_VERSION}/kml/gcc/lib/${kp}/ -lkscalapack -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 \\
+              -Dtbdyn \\
+              -Dfock_dblbuf
+
+CPP         = gcc -E -C -w \$*\$(FUFFIX) >\$*\$(SUFFIX) \$(CPP_OPTIONS)
+
+FC          = mpif90
+FCL         = mpif90
+
+FREE        = -ffree-form -ffree-line-length-none
+
+FFLAGS      = -w -ffpe-summary=none
+
+OFLAG       = -O2
+OFLAG_IN    = \$(OFLAG)
+DEBUG       = -O0
+
+# For what used to be vasp.5.lib
+CPP_LIB     = \$(CPP)
+FC_LIB      = \$(FC)
+CC_LIB      = gcc
+CFLAGS_LIB  = -O
+FFLAGS_LIB  = -O1
+FREE_LIB    = \$(FREE)
+
+OBJECTS_LIB = linpack_double.o
+
+# For the parser library
+CXX_PARS    = g++
+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)
+
+# For gcc-10 and higher (comment out for older versions)
+FFLAGS     += -fallow-argument-mismatch
+
+# BLAS and LAPACK and scaLAPACK (mandatory)
+LLIBS      += \$(blas_path) \$(scalapack_path)
+
+# FFTW (mandatory)
+LLIBS      += \$(fftw_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
\ No newline at end of file
-- 
Gitee