From c129fa456332d9e603204b1df9dde2bfb2b4cf85 Mon Sep 17 00:00:00 2001
From: Jay <1978952100@qq.com>
Date: Wed, 23 Jul 2025 09:58:23 +0000
Subject: [PATCH] =?UTF-8?q?update=20templates/vasp/5.4.4/data.vasp.arm=5Fc?=
 =?UTF-8?q?lang.cpu.config.=20=E6=97=A7=E7=89=88vasp5.4.4config=E6=96=87?=
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Signed-off-by: Jay <1978952100@qq.com>
---
 .../vasp/5.4.4/data.vasp.arm_clang.cpu.config | 110 +++++++++++++-----
 1 file changed, 84 insertions(+), 26 deletions(-)

diff --git a/templates/vasp/5.4.4/data.vasp.arm_clang.cpu.config b/templates/vasp/5.4.4/data.vasp.arm_clang.cpu.config
index 4c1721be..becb4ab2 100644
--- a/templates/vasp/5.4.4/data.vasp.arm_clang.cpu.config
+++ b/templates/vasp/5.4.4/data.vasp.arm_clang.cpu.config
@@ -1,42 +1,100 @@
 [SERVER]
 11.11.11.11
 
+[DOWNLOAD]
+
 [DEPENDENCY]
-# add gcc/mpi
-module use ${JARVIS_ROOT}/software/modulefiles
+set -e
+set -x
 module purge
-./jarvis -install bisheng/2.1.0 com
-module load bisheng/2.1.0
-export CC=clang CXX=clang++ FC=flang
-./jarvis -install hmpi/1.1.1 clang
-module load hmpi/1.1.1
-./jarvis -install openblas/0.3.18 clang
-module load openblas/0.3.18
-export LAPACK_PATH=${OPENBLAS_PATH}/lib
-./jarvis -install scalapack/2.1.0/clang clang+mpi
-module load scalapack-clang/2.1.0
-./jarvis -install fftw/3.3.8 clang+mpi
-module load fftw/3.3.8
+./jarvis -install hpckit/2025.3.30 com
+
+yum install -y fftw3-devel
+
+cd ${JARVIS_DOWNLOAD}
+rm -rf vasp.5.4.4
+tar -zxvf vasp.5.4.4.tar.gz
 
 [ENV]
-module use ./software/modulefiles
+set -e
+set -x
 module purge
-module load bisheng/2.1.0
-export CC=clang CXX=clang++ FC=flang
-module load hmpi/1.1.1
-module load openblas/0.3.18
-module load scalapack-clang/2.1.0
-module load fftw/3.3.8
+module use software/compiler/hpckit/2025.3.30/HPCKit/latest/modulefiles
+module load bisheng/compiler4.2.0/bishengmodule
+module load bisheng/hmpi25.0.0/hmpi
+module load bisheng/kml25.0.0/kml
+module load bisheng/kml25.0.0/kblas/multi
+
+export HPCKIT_PATH=$JARVIS_COMPILER/hpckit/2025.3.30
+export KML_LIB=${HPCKIT_PATH}/HPCKit/25.0.0/kml/bisheng/lib
+export KML_PATH=${HPCKIT_PATH}/HPCKit/25.0.0/kml
+export LD_LIBRARY_PATH=${KML_LIB}/noarch:${KML_LIB}/sve:$LD_LIBRARY_PATH
+export LD_LIBRARY_PATH=${KML_LIB}/sve/kblas/multi:$LD_LIBRARY_PATH
+
+kml_path="-L${HPCKIT_PATH}/HPCKit/latest/kml/bisheng/lib/noarch -lkm -lkm_l9"
+kml_inc=${HPCKIT_PATH}/HPCKit/latest/kml/bisheng/include
+blas_path="-L${HPCKIT_PATH}/HPCKit/latest/kml/bisheng/lib/neon/kblas/multi -lkblas"
+fftw_path="-L${HPCKIT_PATH}/HPCKit/latest/kml/bisheng/lib/neon -lkfft -lfftw3"
+scalapack_path="-L${HPCKIT_PATH}/HPCKit/latest/kml/bisheng/lib/neon/ -lkscalapack_full -lklapack_full -lkservice"
 
 [APP]
 app_name = VASP
-build_dir = ${JARVIS_ROOT}/tmp/vasp.5.4.4
-binary_dir = ${JARVIS_ROOT}/tmp/vasp.5.4.4/bin
+build_dir = ${JARVIS_DOWNLOAD}/vasp.5.4.4
+binary_dir = ${JARVIS_DOWNLOAD}/vasp.5.4.4/bin
 case_dir = 
 
 [BUILD]
-cp ${JARVIS_ROOT}/templates/vasp/5.4.4/makefile.include ./
-make std
+cat > makefile.include << EOF
+# Default precompiler options
+CPP_OPTIONS = -DHOST=\"LinuxGNU\" \\
+              -DMPI -DMPI_BLOCK=8000 \\
+	      -Duse_collective \\
+	      -DscaLAPACK \\
+              -DCACHE_SIZE=5000 \\
+              -Davoidalloc \\
+              -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
+
+LLIBS      = -L\${KML_LIB}/sve -lkfftf -L\${KML_LIB}/sve/kblas/omp -lkscalapack_full -lklapack_full -L\${KML_LIB}/sve/kblas/multi -lkblas -L\${KML_LIB}/noarch -lkfft -lkm
+FFTW       ?= \${KML_LIB}/noarch
+LLIBS      += -L\$(FFTW) -lfftw3f -lfftw3
+INCS       = -I\${KML_PATH}/bisheng/include
+OBJECTS     = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o
+OBJECTS_O1 += fftw3d.o fftmpi.o fftmpiw.o
+OBJECTS_O2 += fft3dlib.o
+
+# For what used to be vasp.5.lib
+CPP_LIB     = \$(CPP)
+FC_LIB      = \$(FC)
+CC_LIB      = clang
+CFLAGS_LIB  = -O
+FFLAGS_LIB  = -O3
+FREE_LIB    = \$(FREE)
+OBJECTS_LIB = linpack_double.o getshmem.o
+# For the parser library
+CXX_PARS    = clang++ -std=c++11
+LIBS       += parser
+LLIBS    += -Lparser -lparser -lstdc++
+# Normally no need to change this
+SRCDIR     = ../../src
+BINDIR     = ../../bin
+EOF
+
+make std 
 
 [CLEAN]
 make veryclean
@@ -44,4 +102,4 @@ 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
+nodes = 1
-- 
Gitee