From 8de1ede114bcdd575502acf3451437fc37d10713 Mon Sep 17 00:00:00 2001
From: yuanchunlin1 <798049430@qq.com>
Date: Thu, 12 May 2022 11:10:44 +0800
Subject: [PATCH] add vasp and vtst

---
 .../vasp/5.4.4/data.vasp.arm_clang.cpu.config | 44 +++++++++++++++
 .../5.4.4/data.vasp_vtst.arm_clang.cpu.config | 56 +++++++++++++++++++
 templates/vasp/5.4.4/makefile.include         | 41 ++++++++++++++
 3 files changed, 141 insertions(+)
 create mode 100644 templates/vasp/5.4.4/data.vasp.arm_clang.cpu.config
 create mode 100644 templates/vasp/5.4.4/data.vasp_vtst.arm_clang.cpu.config
 create mode 100644 templates/vasp/5.4.4/makefile.include

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
new file mode 100644
index 0000000..4b26bed
--- /dev/null
+++ b/templates/vasp/5.4.4/data.vasp.arm_clang.cpu.config
@@ -0,0 +1,44 @@
+[SERVER]
+11.11.11.11
+
+[DEPENDENCY]
+# add gcc/mpi
+module use ${JARVIS_ROOT}/software/modulefiles
+module purge
+./jarvis -install bisheng/2.1.0 com
+module load bisheng2/2.1.0
+export CC=clang CXX=clang++ FC=flang
+./jarvis -install hmpi/1.1.1 clang
+module load hmpi1/1.1.1
+./jarvis -install openblas/0.3.18 clang
+module load openblas/0.3.18
+./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
+
+[ENV]
+module use ./software/modulefiles
+module purge
+module load bisheng2/2.1.0
+export CC=clang CXX=clang++ FC=flang
+module load hmpi1/1.1.1
+module load openblas/0.3.18
+module load scalapack-clang/2.1.0
+module load fftw/3.3.8
+
+[APP]
+app_name = VASP
+build_dir = ${JARVIS_ROOT}/tmp/vasp.5.4.4
+binary_dir = 
+case_dir = 
+
+[BUILD]
+cp ${JARVIS_ROOT}/templates/vasp/5.4.4/makefile.include ./
+make std
+
+
+[RUN]
+run = 
+binary = vasp_std
+nodes = 1
\ No newline at end of file
diff --git a/templates/vasp/5.4.4/data.vasp_vtst.arm_clang.cpu.config b/templates/vasp/5.4.4/data.vasp_vtst.arm_clang.cpu.config
new file mode 100644
index 0000000..6bb41cd
--- /dev/null
+++ b/templates/vasp/5.4.4/data.vasp_vtst.arm_clang.cpu.config
@@ -0,0 +1,56 @@
+[SERVER]
+11.11.11.11
+
+[DOWNLOAD]
+vtstcode/179 http://theory.cm.utexas.edu/code/vtstcode-179.tgz 
+
+
+[DEPENDENCY]
+# add gcc/mpi
+module use ${JARVIS_ROOT}/software/modulefiles
+module purge
+./jarvis -install bisheng/2.1.0 com
+module load bisheng2/2.1.0
+export CC=clang CXX=clang++ FC=flang
+./jarvis -install hmpi/1.1.1 clang
+module load hmpi1/1.1.1
+./jarvis -install openblas/0.3.18 clang
+module load openblas/0.3.18
+./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
+cd ${JARVIS_ROOT}/tmp/
+tar zxvf ${JARVIS_ROOT}/downloads/vtstcode-179.tgz 
+
+[ENV]
+module use ./software/modulefiles
+module purge
+module load bisheng2/2.1.0
+export CC=clang CXX=clang++ FC=flang
+module load hmpi1/1.1.1
+module load openblas/0.3.18
+module load scalapack-clang/2.1.0
+module load fftw/3.3.8
+
+[APP]
+app_name = VASP
+build_dir = ${JARVIS_ROOT}/tmp/
+binary_dir = 
+case_dir = 
+
+[BUILD]
+cp vasp.5.4.4/src/chain.F vasp.5.4.4/src/chain.F_bak
+cp vtstcode-179/* vasp.5.4.4/src/
+sed -i "3147c\           TSIF,LATT_CUR%A,LATT_CUR%B,IO%IU6)" vasp.5.4.4/src/main.F
+sed -i '71a\        bfgs.o dynmat.o instanton.o lbfgs.o sd.o cg.o dimer.o bbm.o \\' vasp.5.4.4/src/.objects
+sed -i '72a\        fire.o lanczos.o neb.o qm.o opt.o \\' vasp.5.4.4/src/.objects
+cd vasp.5.4.4/
+cp ${JARVIS_ROOT}/templates/vasp/5.4.4/makefile.include ./
+make std
+
+
+[RUN]
+run = 
+binary = vasp_std
+nodes = 1
diff --git a/templates/vasp/5.4.4/makefile.include b/templates/vasp/5.4.4/makefile.include
new file mode 100644
index 0000000..16ea22f
--- /dev/null
+++ b/templates/vasp/5.4.4/makefile.include
@@ -0,0 +1,41 @@
+##Precompiler options
+CPP_OPTIONS= -DHOST=\"LinuxGNU\" \
+              -DMPI -DMPI_BLOCK=8000 \
+              -Duse_collective \
+              -DscaLAPACK \
+              -DCACHE_SIZE=5000 \
+              -Davoidalloc \
+              -Duse_bse_te \
+              -Dtbdyn \
+              -Duse_shmem
+CPP        = flang -E -P -C -w $*$(FUFFIX) >$*$(SUFFIX) $(CPP_OPTIONS)
+FC         = mpif90
+FCL        = mpif90
+FREE       = -ffree-form -ffree-line-length-none
+FFLAGS     = -w
+OFLAG      = -O1 -ffp-contract=fast  -ffpe-trap=invalid,zero,overflow
+OFLAG_IN   = $(OFLAG)
+DEBUG      = -O0
+LLIBS      = -L${JARVIS_ROOT}/software/libs/bisheng2/hmpi1/scalapack-clang/2.1.0/lib -lscalapack -L${JARVIS_ROOT}/software/libs/bisheng2/openblas/0.3.18/lib -lopenblas
+FFTW       ?= ${JARVIS_ROOT}/software/libs/bisheng2/hmpi1/fftw/3.3.8
+LLIBS      += -L$(FFTW)/lib -lfftw3
+INCS       = -I$(FFTW)/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 = -O1
+FREE_LIB   = $(FREE)
+OBJECTS_LIB= linpack_double.o getshmem.o
+# For the parser library
+CXX_PARS   = clang++
+LIBS       += parser
+LLIBS    += -Lparser -lparser -lstdc++
+# Normally no need to change this
+SRCDIR     = ../../src
+BINDIR     = ../../bin
+
-- 
Gitee