From 163d52f7e1821157de647bd8f1a5493c6b7e0982 Mon Sep 17 00:00:00 2001 From: Qiyu8 Date: Mon, 13 Jun 2022 10:38:20 +0800 Subject: [PATCH 1/2] fix perf empty parameter issue --- images/wechat-group-qr.png | Bin 53254 -> 95049 bytes src/dataService.py | 6 +++--- templates/qe/6.4/data.qe.container.config | 11 +++++++---- 3 files changed, 10 insertions(+), 7 deletions(-) diff --git a/images/wechat-group-qr.png b/images/wechat-group-qr.png index bce6c94fa0f1aced0f1c4cad8f397446d5d0749e..2c38010de3b685fdcd30162f17ee44b1ddcc894c 100644 GIT binary patch literal 95049 zcmV*EKx@B=P)Px#1ZP1_K>z@;j|==^1poj532;bRa{vGi!vFvd!vV){sAK>D|D{PpK~#8N>|F(5 z)JXrm@7$5&xWf*2clSam?(Xizy-1VXxlvqZ^#3Cv>PAub~i-|#Wj1Ib3o!F+Ia2I~M=vc`wGA0^P!cP|)E!G((8Zj~P zh!J6;nNDmhB4U|Vtk{l1bZn%^ODD+qIuSNfimMahqGDs9i(`5u!y6ba${_NK5sZ$B z5NU*qWwgO9Mx+rT(ho<3lt0VN{NhD<5=1)jBD{#lJf!`ILu6cn$Ujl+uh@5yC;ehr zp163i|H57PM~U?qQ7`d{@kqLV509Tc!*755f&c#RzlNH$zyb>__6A@niAEry~kH5@{eMc8POPK3xaJXVOTNGnznaf&w65@KvvXIe4Q 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@Ys&MjXNN$r1}YV*5A>J4Vi*@)ASn!O$RSY``r6-s&z)ml~8f- zP4zp*2~pW}zmV?r6uvLWfey;O4M9Vh7S+Lt^X@Ylll+xuDoeP95?Zg`3?GYa%h871 zhz>|Jv=h_)PTWjIR$as1h?1d9+bZ$97u`AxZL!|_#+IxyUadqn5M!N2-sZ=-S367N z4VSB4jKWM|g~Bq-Wjd~#i>xqYi78i2_Qt!Iz83k27fQQ=S`Js^W*F&;auF@_HN*PU z=oso&we0SqyCfW2BSW*%-?Ktkb&+}M{qeA^sExRaXAt||v%FQ`T!$_0WE2??(ZQ&R zz|v4YG{A0&$AI^_Jdzw1+xU^nxuM|)f%Jz5=>DKvXO2G)Mu!lXc5obbGp@Z$p>Qvl zd~tt2n}y7+rggo3;d*FKo%^Iripzd@>lIt6&pBHe6Jg!~XPSyhZ|55v|+&FeB)OtHJV zPJDHL{B)eZ2$U%kG?Z$X~VczTGh6l$GW&R9UmcEgbtqOU7`4+OReeTPp+|Ck6W{>?4Cr2)Z1c z5svftX{qP```@Apz&Oi0$M&l?!@-z?=l=;*1FQW1EZ2!{36>8eLbM!%No>rhRWLD* z+0E{xP!~*8WAYml?Q{|zlkJ$_q?7TKOs?~1Tr5fxDLfY6#f6NcC!Wr;^1V~9J*B-%+1SAPi|3?Rf;Hw*oJBN zL^Dh}&!|f#hfORKuuSEOMVJP6tsJJ`i3?0Vn;16{zlhOiSaOgpLzanh99yHA&SI$9#9$LxpG|ghis95D^k?MQ@1HiO2|XdX724tCS)t z-qSxKGWt8x_QcJsGMSDD?w)z>t{hiHFbB4}A_^7c2C|4W5vA$IcESLDzi z;*N*_;qjV#biR*!B1+0O=Vd-=uE4D$ z+DnCKF>|01Zm;JTD)enWIU;aEe(ix+xeNDg8d?v@@S^??0fW0|b|TNE_r7nIbY%|} zqQ#i|Id?28-8de-pfip^a7|~ zohjN$g=jJQLi1Nf;Letw565%56L-wKm;TNP7p3{lRcU}{sXK_4Y+HUjKnZsK{E=%n z6uXlOQ7Pp*6{1qgbt*)ql Date: Mon, 13 Jun 2022 20:11:00 +0800 Subject: [PATCH 2/2] fix config errors --- ...-64-gfortran.psmp => Linux-arm-clang.psmp} | 0 .../CP2K/7.1/bisheng/data.CP2K.arm.cpu.config | 12 ++- templates/CP2K/8.2/Linux-arm-clang.psmp | 60 ++++++++++++++ templates/CP2K/8.2/data.CP2K.X86.cpu.config | 15 +--- templates/CP2K/8.2/data.CP2K.arm.cpu.config | 80 ++++++++++++++----- templates/CP2K/8.2/data.CP2K.arm.gpu.config | 7 -- templates/amber/20/data.amber.arm.gpu.config | 9 +-- templates/vasp/5.4.4/data.vasp.arm.cpu.config | 24 ------ .../vasp/5.4.4/data.vasp.arm_clang.cpu.config | 4 +- 9 files changed, 133 insertions(+), 78 deletions(-) rename templates/CP2K/7.1/bisheng/{Linux-x86-64-gfortran.psmp => Linux-arm-clang.psmp} (100%) create mode 100644 templates/CP2K/8.2/Linux-arm-clang.psmp delete mode 100644 templates/vasp/5.4.4/data.vasp.arm.cpu.config diff --git a/templates/CP2K/7.1/bisheng/Linux-x86-64-gfortran.psmp b/templates/CP2K/7.1/bisheng/Linux-arm-clang.psmp similarity index 100% rename from templates/CP2K/7.1/bisheng/Linux-x86-64-gfortran.psmp rename to templates/CP2K/7.1/bisheng/Linux-arm-clang.psmp diff --git a/templates/CP2K/7.1/bisheng/data.CP2K.arm.cpu.config b/templates/CP2K/7.1/bisheng/data.CP2K.arm.cpu.config index 031a5a5..17b1e4c 100644 --- a/templates/CP2K/7.1/bisheng/data.CP2K.arm.cpu.config +++ b/templates/CP2K/7.1/bisheng/data.CP2K.arm.cpu.config @@ -5,7 +5,6 @@ cp2k/7.1 https://github.com/cp2k/cp2k/archive/v7.1.0.tar.gz cp2k-7.1.tar.gz dbcsr/2.0.1 https://github.com/cp2k/dbcsr/releases/download/v2.0.1/dbcsr-2.0.1.tar.gz - [DEPENDENCY] module purge module use ./software/modulefiles @@ -66,18 +65,17 @@ tar -xvf dbcsr-2.0.1.tar.gz cd dbcsr-2.0.1 mv * ../ cd ../../../arch -mv Linux-x86-64-gfortran.psmp Linux-x86-64-gfortran.psmp.bak -cp ${JARVIS_ROOT}/templates/CP2K/8.2/bisheng/Linux-x86-64-gfortran.psmp ./ -sed -i "10s%path1%${JARVIS_ROOT}/software/libs/bisheng2/hmpi1%g" Linux-x86-64-gfortran.psmp -sed -i "11s%path2%${JARVIS_ROOT}/software/libs/bisheng2%g" Linux-x86-64-gfortran.psmp +mv Linux-arm-clang.psmp Linux-arm-clang.psmp.bak +cp ${JARVIS_ROOT}/templates/CP2K/8.2/bisheng/Linux-arm-clang.psmp ./ +sed -i "10s%path1%${JARVIS_ROOT}/software/libs/bisheng2/hmpi1%g" Linux-arm-clang.psmp +sed -i "11s%path2%${JARVIS_ROOT}/software/libs/bisheng2%g" Linux-arm-clang.psmp cd .. -make -j ARCH=Linux-x86-64-gfortran VERSION=psmp +make -j ARCH=Linux-arm-clang VERSION=psmp [CLEAN] cd $JARVIS_TMP tar -jxvf $JARVIS_DOWNLOAD/cp2k-7.1.tar.gz - make -j 128 ARCH=local-cuda VERSION=psmp clean [RUN] diff --git a/templates/CP2K/8.2/Linux-arm-clang.psmp b/templates/CP2K/8.2/Linux-arm-clang.psmp new file mode 100644 index 0000000..ecc0022 --- /dev/null +++ b/templates/CP2K/8.2/Linux-arm-clang.psmp @@ -0,0 +1,60 @@ +# Tested with: GFortran 7.4.0, MPICH 3.3, LAPACK 3.8.0, ScaLAPACK 2.0.2, FFTW 3.3, Libint 2.6.0, Libxc 4.3.4, libxsmm 1.14, ELPA 2019.05.001, PLUMED 2.5.2, SPGLIB 1.12.2 +# Author: Matthias Krack (matthias.krack@psi.ch, PSI, December 2019) + +CC = mpicc +FC = mpif90 +LD = mpif90 +AR = ar -r + +MPI_PATH = path1 +GNU_PATH = path2 + +include $(MPI_PATH)/plumed/2.6.2/lib/plumed/src/lib/Plumed.inc.static + +ELPA_VER = 2019.05.001 +ELPA_INC = $(MPI_PATH)/elpa/$(ELPA_VER)/include/elpa_openmp-$(ELPA_VER) +ELPA_LIB = $(MPI_PATH)/elpa/$(ELPA_VER)/lib + +FFTW_INC = $(MPI_PATH)/fftw/3.3.8/include +FFTW_LIB = $(MPI_PATH)/fftw/3.3.8/lib + +LIBINT_INC = $(MPI_PATH)/libint/2.6.0/include +LIBINT_LIB = $(MPI_PATH)/libint/2.6.0/lib + +LIBXC_INC = $(GNU_PATH)/libxc/4.3.4/include +LIBXC_LIB = $(GNU_PATH)/libxc/4.3.4/lib + +SPGLIB_INC = $(GNU_PATH)/spglib/1.16.0/include +SPGLIB_LIB = $(GNU_PATH)/spglib/1.16.0/lib64 + +#LIBXSMM_INC = $(GNU_PATH)/libxsmm/1.14/include +#LIBXSMM_LIB = $(GNU_PATH)/libxsmm/1.14/lib + +CFLAGS = -O2 -g -mtune=native + +DFLAGS = -D__FFTW3 -D__LIBINT -D__LIBXC -D__ELPA #-D__LIBXSMM -D__ELPA +DFLAGS += -D__MPI_VERSION=3 -D__PLUMED2 -D__SPGLIB +DFLAGS += -D__parallel -D__SCALAPACK + +FCFLAGS = $(CFLAGS) $(DFLAGS) +FCFLAGS += -ffree-form -ffree-line-length-none +FCFLAGS += -fopenmp +FCFLAGS += -ftree-vectorize -funroll-loops -std=f2008 +FCFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules +FCFLAGS += -I$(FFTW_INC) -I$(LIBINT_INC) -I$(LIBXC_INC) #-I$(LIBXSMM_INC) + +LDFLAGS = $(FCFLAGS) -static-libgfortran + +LIBS = $(PLUMED_DEPENDENCIES) -L$(GNU_PATH)/gsl/2.6/lib/ -lgsl -lgslcblas -lz +LIBS += $(ELPA_LIB)/libelpa_openmp.a +LIBS += $(LIBXC_LIB)/libxcf03.a +LIBS += $(LIBXC_LIB)/libxc.a +LIBS += $(LIBINT_LIB)/libint2.a +LIBS += $(SPGLIB_LIB)/libsymspg.a +LIBS += $(FFTW_LIB)/libfftw3.a +LIBS += $(FFTW_LIB)/libfftw3_threads.a +LIBS += $(MPI_PATH)/scalapack-lapack-bisheng/2.1.0/lib/libscalapack.a +LIBS += $(GNU_PATH)/lapack-bisheng/3.8.0/lib/liblapack.a +LIBS += $(GNU_PATH)/lapack-bisheng/3.8.0/lib/librefblas.a +LIBS += -ldl -lpthread -lstdc++ + diff --git a/templates/CP2K/8.2/data.CP2K.X86.cpu.config b/templates/CP2K/8.2/data.CP2K.X86.cpu.config index 44dc7cd..6834376 100644 --- a/templates/CP2K/8.2/data.CP2K.X86.cpu.config +++ b/templates/CP2K/8.2/data.CP2K.X86.cpu.config @@ -9,10 +9,10 @@ source /opt/intel/oneapi/setvars.sh [APP] app_name = CP2K -build_dir = /opt/software/cp2k-8.2.0/ -binary_dir = /opt/software/cp2k-8.2.0/exe/Linux-x86-64-intel/ -#case_dir = /opt/software/cp2k-8.2.0/benchmarks/QS/ -case_dir = /opt/software/cp2k-8.2.0/benchmarks/QS_DM_LS/ +build_dir = ${JARVIS_ROOT}/cp2k-8.2.0/ +binary_dir = ${JARVIS_ROOT}/cp2k-8.2.0/exe/Linux-x86-64-intel/ +#case_dir = ${JARVIS_ROOT}/cp2k-8.2.0/benchmarks/QS/ +case_dir = ${JARVIS_ROOT}/cp2k-8.2.0/benchmarks/QS_DM_LS/ [BUILD] make -j 48 ARCH=local-cpu VERSION=psmp @@ -58,10 +58,3 @@ mpirun -np 128 -genv OMP_NUM_THREADS=1 -genv CUDA_VISIBLE_DEVICES=0 exe/local-cu echo 3 > /proc/sys/vm/drop_caches echo "===run 128C*2GPU===" >> $logfile mpirun -np 128 -genv OMP_NUM_THREADS=1 -genv CUDA_VISIBLE_DEVICES=0,1 exe/local-cuda/cp2k.psmp benchmarks/QS/H2O-256.inp > cp2k.H2O-256.inp.log >> $logfile 2>&1 - - - - - - - diff --git a/templates/CP2K/8.2/data.CP2K.arm.cpu.config b/templates/CP2K/8.2/data.CP2K.arm.cpu.config index 66c49b6..df7e73a 100644 --- a/templates/CP2K/8.2/data.CP2K.arm.cpu.config +++ b/templates/CP2K/8.2/data.CP2K.arm.cpu.config @@ -1,23 +1,66 @@ [SERVER] 11.11.11.11 +[DOWNLOAD] +cp2k/8.2 https://github.com/cp2k/cp2k/archive/refs/tags/v8.2.0.tar.gz cp2k-8.2.tar.gz +dbcsr/2.0.1 https://github.com/cp2k/dbcsr/releases/download/v2.0.1/dbcsr-2.0.1.tar.gz + +[DEPENDENCY] +module purge +module use ./software/modulefiles +./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 +./jarvis -install gmp/6.2.0 clang +./jarvis -install boost/1.72.0 clang +./jarvis -install openblas/0.3.18 clang +./jarvis -install spglib/1.16.0 clang +./jarvis -install libxc/4.3.4 clang +./jarvis -install gsl/2.6 clang +./jarvis -install libvori/21.04.12 clang +./jarvis -install lapack/3.8.0/bisheng clang +#./jarvis -install fftw/3.3.8 clang +module load openblas/0.3.18 +module load gsl/2.6 +module load hmpi1/1.1.1 +module load gmp/6.2.0 +module load boost/1.72.0 + +export CC=mpicc CXX=mpicxx FC=mpifort +./jarvis -install libint/2.6.0 clang+mpi +./jarvis -install fftw/3.3.8 clang+mpi +./jarvis -install scalapack/2.1.0/lapack-bisheng clang+mpi +./jarvis -install plumed/2.6.2 clang+mpi +module load scalapack-lapack-bisheng/2.1.0 openblas/0.3.18 +./jarvis -install elpa/2019.05.001 clang+mpi +tar -zxvf $JARVIS_DOWNLOAD/cp2k-8.2.tar.gz +tar -zxvf $JARVIS_DOWNLOAD/dbcsr-2.0.1.tar.gz -C ${JARVIS_ROOT}/cp2k-8.2.0/exts/dbcsr + [ENV] -source /home/kpgcc-ompi.env -export LIBRARY_PATH=/home/cp2k/EXTRA/gsl/lib:$LIBRARY_PATH -export LD_LIBRARY_PATH=/home/cp2k/EXTRA/gsl/lib:$LD_LIBRARY_PATH -export CPATH=/usr/local/cuda/include:$CPATH +module purge +module use ./software/modulefiles +module load bisheng2/2.1.0 +module load hmpi1/1.1.1 +module load gsl/2.6 [APP] app_name = CP2K -build_dir = /home/cp2k/CP2K/cp2k-8.2/ -binary_dir = /home/cp2k/CP2K/cp2k-8.2/exe/local-cpu/ -case_dir = /home/cp2k/CP2K/cp2k-8.2/benchmarks/QS/ +build_dir = ${JARVIS_ROOT}/cp2k-8.2.0 +binary_dir = ${JARVIS_ROOT}/cp2k-8.2.0/exe/Linux-arm-clang/ +case_dir = ${JARVIS_ROOT}/cp2k-8.2.0/benchmarks/QS/ [BUILD] -make -j 128 ARCH=local-cpu VERSION=psmp +cd ./arch +cp ${JARVIS_ROOT}/templates/CP2K/8.2/Linux-arm-clang.psmp ./ +sed -i "10s%path1%${JARVIS_ROOT}/software/libs/bisheng2/hmpi1%g" Linux-arm-clang.psmp +sed -i "11s%path2%${JARVIS_ROOT}/software/libs/bisheng2%g" Linux-arm-clang.psmp +cd .. +make -j ARCH=Linux-arm-clang.psmp VERSION=psmp [CLEAN] -make -j 128 ARCH=local-cpu VERSION=psmp clean +make -j 128 ARCH=Linux-arm-clang VERSION=psmp clean [RUN] run = numactl -C 0-63 mpirun --allow-run-as-root -np 64 -map-by ppr:64:node:pe=1 -bind-to core -x OMP_NUM_THREADS=1 @@ -34,33 +77,26 @@ nvidia-smi -ac 1215,1410 echo 3 > /proc/sys/vm/drop_caches echo "===run 32C*GPU===" >> $logfile -mpirun -np 32 -genv OMP_NUM_THREADS=1 -genv CUDA_VISIBLE_DEVICES=0 exe/local-cuda/cp2k.psmp benchmarks/QS/H2O-256.inp > cp2k.H2O-256.inp.log >> $logfile 2>&1 +mpirun -np 32 -genv OMP_NUM_THREADS=1 -genv CUDA_VISIBLE_DEVICES=0 exe/Linux-arm-clang/cp2k.psmp benchmarks/QS/H2O-256.inp > cp2k.H2O-256.inp.log >> $logfile 2>&1 echo 3 > /proc/sys/vm/drop_caches echo "===run 32C*2GPU===" >> $logfile -mpirun -np 32 -genv OMP_NUM_THREADS=1 -genv CUDA_VISIBLE_DEVICES=0,1 exe/local-cuda/cp2k.psmp benchmarks/QS/H2O-256.inp > cp2k.H2O-256.inp.log >> $logfile 2>&1 +mpirun -np 32 -genv OMP_NUM_THREADS=1 -genv CUDA_VISIBLE_DEVICES=0,1 exe/Linux-arm-clang/cp2k.psmp benchmarks/QS/H2O-256.inp > cp2k.H2O-256.inp.log >> $logfile 2>&1 echo 3 > /proc/sys/vm/drop_caches echo "===run 64C*GPU===" >> $logfile -mpirun -np 64 -genv OMP_NUM_THREADS=1 -genv CUDA_VISIBLE_DEVICES=0 exe/local-cuda/cp2k.psmp benchmarks/QS/H2O-256.inp > cp2k.H2O-256.inp.log >> $logfile 2>&1 +mpirun -np 64 -genv OMP_NUM_THREADS=1 -genv CUDA_VISIBLE_DEVICES=0 exe/Linux-arm-clang/cp2k.psmp benchmarks/QS/H2O-256.inp > cp2k.H2O-256.inp.log >> $logfile 2>&1 echo 3 > /proc/sys/vm/drop_caches echo "===run 64C*2GPU===" >> $logfile -mpirun -np 32 -genv OMP_NUM_THREADS=1 -genv CUDA_VISIBLE_DEVICES=0,1 exe/local-cuda/cp2k.psmp benchmarks/QS/H2O-256.inp > cp2k.H2O-256.inp.log >> $logfile 2>&1 +mpirun -np 32 -genv OMP_NUM_THREADS=1 -genv CUDA_VISIBLE_DEVICES=0,1 exe/Linux-arm-clang/cp2k.psmp benchmarks/QS/H2O-256.inp > cp2k.H2O-256.inp.log >> $logfile 2>&1 echo 3 > /proc/sys/vm/drop_caches echo "===run 128C*GPU===" >> $logfile -mpirun -np 128 -genv OMP_NUM_THREADS=1 -genv CUDA_VISIBLE_DEVICES=0 exe/local-cuda/cp2k.psmp benchmarks/QS/H2O-256.inp > cp2k.H2O-256.inp.log >> $logfile 2>&1 +mpirun -np 128 -genv OMP_NUM_THREADS=1 -genv CUDA_VISIBLE_DEVICES=0 exe/Linux-arm-clang/cp2k.psmp benchmarks/QS/H2O-256.inp > cp2k.H2O-256.inp.log >> $logfile 2>&1 echo 3 > /proc/sys/vm/drop_caches echo "===run 128C*2GPU===" >> $logfile -mpirun -np 128 -genv OMP_NUM_THREADS=1 -genv CUDA_VISIBLE_DEVICES=0,1 exe/local-cuda/cp2k.psmp benchmarks/QS/H2O-256.inp > cp2k.H2O-256.inp.log >> $logfile 2>&1 - - - - - - - +mpirun -np 128 -genv OMP_NUM_THREADS=1 -genv CUDA_VISIBLE_DEVICES=0,1 exe/Linux-arm-clang/cp2k.psmp benchmarks/QS/H2O-256.inp > cp2k.H2O-256.inp.log >> $logfile 2>&1 diff --git a/templates/CP2K/8.2/data.CP2K.arm.gpu.config b/templates/CP2K/8.2/data.CP2K.arm.gpu.config index 06a32f6..63c1d24 100644 --- a/templates/CP2K/8.2/data.CP2K.arm.gpu.config +++ b/templates/CP2K/8.2/data.CP2K.arm.gpu.config @@ -86,10 +86,3 @@ mpirun -np 128 -genv OMP_NUM_THREADS=1 -genv CUDA_VISIBLE_DEVICES=0 exe/local-cu echo 3 > /proc/sys/vm/drop_caches echo "===run 128C*2GPU===" >> $logfile mpirun -np 128 -genv OMP_NUM_THREADS=1 -genv CUDA_VISIBLE_DEVICES=0,1 exe/local-cuda/cp2k.psmp benchmarks/QS/H2O-256.inp > cp2k.H2O-256.inp.log >> $logfile 2>&1 - - - - - - - diff --git a/templates/amber/20/data.amber.arm.gpu.config b/templates/amber/20/data.amber.arm.gpu.config index d8cab94..5b6c0ed 100644 --- a/templates/amber/20/data.amber.arm.gpu.config +++ b/templates/amber/20/data.amber.arm.gpu.config @@ -1,9 +1,6 @@ [SERVER] 1.1.1.1 -[DOWNLOAD] -kgcc/9.3.1 https://mirrors.huaweicloud.com/kunpeng/archive/compiler/kunpeng_gcc/gcc-9.3.1-2021.03-aarch64-linux.tar.gz - [DEPENDENCY] ./jarvis -install kgcc/9.3.1 com module purge @@ -30,9 +27,9 @@ export LIBRARY_PATH=$CUDA_HOME/lib64:$LIBRARY_PATH [APP] app_name = Amber -build_dir = /home/fang/HPCRunner-master/amber20_src/build/ -binary_dir = /home/fang/HPCRunner-master/amber20/bin/ -case_dir = /home/fang/HPCRunner-master/workloads/Amber/Cellulose/ +build_dir = $JARVIS_ROOT/amber20_src/build/ +binary_dir = $JARVIS_ROOT/amber20/bin/ +case_dir = $JARVIS_ROOT/workloads/Amber/Cellulose/ [BUILD] sed -i 's/-DMPI=FALSE/-DMPI=TRUE/g' run_cmake diff --git a/templates/vasp/5.4.4/data.vasp.arm.cpu.config b/templates/vasp/5.4.4/data.vasp.arm.cpu.config deleted file mode 100644 index 7a86019..0000000 --- a/templates/vasp/5.4.4/data.vasp.arm.cpu.config +++ /dev/null @@ -1,24 +0,0 @@ -[SERVER] -11.11.11.11 - -[ENV] -# add gcc/mpi -module use /opt/modulefile/ -module load openmpi-4.1.1 - -[APP] -app_name = VASP -build_dir = /home/HPCRunner/vasp.5.4.4/ -binary_dir = /home/HPCRunner/vasp.5.4.4/bin/ -case_dir = /home/HPCRunner/vasp_normal - -[BUILD] -make std - -[CLEAN] -make veryclean - -[RUN] -run = mpirun -mca pml ucx -mca btl ^vader,tcp,openib,uct -np 128 -binary = vasp_std -nodes = 1 \ No newline at end of file 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 4b26bed..02cea75 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 @@ -37,8 +37,10 @@ case_dir = cp ${JARVIS_ROOT}/templates/vasp/5.4.4/makefile.include ./ make std +[CLEAN] +make veryclean [RUN] -run = +run = mpirun -mca pml ucx -mca btl ^vader,tcp,openib,uct -np 128 binary = vasp_std nodes = 1 \ No newline at end of file -- Gitee