From 9b6153e49a68444d8d3015bf5e08339183b3d710 Mon Sep 17 00:00:00 2001
From: xiaolinjunhao <981755938@qq.com>
Date: Wed, 21 May 2025 02:46:49 +0800
Subject: [PATCH] =?UTF-8?q?=E6=96=B0=E5=A2=9Evasp=206.3.2=20config?=
 =?UTF-8?q?=E6=96=87=E4=BB=B6?=
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---
 .../vasp/6.3.2/data.vasp.arm_clang.cpu.config | 121 ++++++++++++++++++
 1 file changed, 121 insertions(+)
 create mode 100644 templates/vasp/6.3.2/data.vasp.arm_clang.cpu.config

diff --git a/templates/vasp/6.3.2/data.vasp.arm_clang.cpu.config b/templates/vasp/6.3.2/data.vasp.arm_clang.cpu.config
new file mode 100644
index 0000000..25453bf
--- /dev/null
+++ b/templates/vasp/6.3.2/data.vasp.arm_clang.cpu.config
@@ -0,0 +1,121 @@
+[SERVER]
+11.11.11.11
+
+[DOWNLOAD]
+
+[DEPENDENCY]
+set -e
+set -x
+module purge
+./jarvis -install hpckit/2025.3.30 com
+
+yum install -y fftw3-devel
+
+cd ${JARVIS_TMP}
+rm -rf vasp.6.3.2
+tar xf vasp.6.3.2.tgz
+
+[ENV]
+set -e
+set -x
+module purge
+module use ./software/modulefiles
+module load hpckit/2025.3.30
+module use ./software/compiler/hpckit/2025.3.30/HPCKit/latest/modulefiles
+module load bisheng/compiler4.2.0/bishengmodule
+module load bisheng/hmpi25.0.0/hmpi
+module load bisheng/kml25.0.0/kml
+module load bisheng/kml25.0.0/kblas/multi
+
+kml_path="-L${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_TMP}/vasp.6.3.2
+binary_dir = ${JARVIS_TMP}/vasp.6.3.2/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
+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      = 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
+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
-- 
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