diff --git a/images/wechat-group-qr.png b/images/wechat-group-qr.png index 2f63e4ef3392694039556a5596ef4aca217124d3..940fe63ef48f4efa45a82205c591d90ef6967519 100644 Binary files a/images/wechat-group-qr.png and b/images/wechat-group-qr.png differ diff --git a/package/plumed/2.5.2/install.sh b/package/plumed/2.5.2/install.sh new file mode 100644 index 0000000000000000000000000000000000000000..3487143de96d3038105aed39e8c11c0631041228 --- /dev/null +++ b/package/plumed/2.5.2/install.sh @@ -0,0 +1,25 @@ +#!/bin/bash +set -x +set -e +. ${DOWNLOAD_TOOL} -u https://www.cp2k.org/static/downloads/plumed-2.5.2.tgz +cd ${JARVIS_TMP} +rm -rf plumed-2.5.2 +tar -xvf ${JARVIS_DOWNLOAD}/plumed-2.5.2.tgz +cd plumed-2.5.2 + +array=(${LD_LIBRARY_PATH//:/ }) +for var in ${array[@]} +do + if [[ -e $var/libopenblas.so ]];then + openblas_path=$var + fi +done + +if [ ! -n "$openblas_path" ];then + echo "Please load openblas." + exit 1 +fi + +./configure CXX=mpicxx CC=mpicc FC=mpifort --prefix=$1 --enable-external-blas --enable-gsl --enable-external-lapack LDFLAGS=-L$openblas_path LIBS="-lopenblas" +make -j +make install diff --git a/package/plumed/2.6.2/install.sh b/package/plumed/2.6.2/install.sh index 95b1d76ef17b62e50b9d57b0524c334b064d70ff..bd8b2acc16c2514813501adc36855146bef6ff77 100644 --- a/package/plumed/2.6.2/install.sh +++ b/package/plumed/2.6.2/install.sh @@ -20,6 +20,6 @@ if [ ! -n "$openblas_path" ];then exit 1 fi -./configure CXX=mpicxx CC=mpicc FC=mpifort --prefix=$1 --enable-external-blas --enable-gsl --enable-external-lapack LDFLAGS=-L$openblas_path LIBS="-lopenblas" +./configure CXX=mpicxx CC=mpicc FC=mpifort --prefix=$1 --enable-external-blas --enable-gsl --enable-external-lapack --disable-python LDFLAGS=-L$openblas_path LIBS="-lopenblas" make -j make install diff --git a/package/plumed/FAQ b/package/plumed/FAQ new file mode 100644 index 0000000000000000000000000000000000000000..be781b7b5ae44e188c0a93d2f8b1d7f93de845ab --- /dev/null +++ b/package/plumed/FAQ @@ -0,0 +1,6 @@ +Q: gcc: error: .2-a+fp16+rcpc+dotprod+crypto: No such file or directory +gcc: error: .2-a+fp16+rcpc+dotprod+crypto: No such file or directory +gcc: error: unrecognized command line option ‘-n1’; did you mean ‘-n’? +gcc: error: unrecognized command line option ‘-n1’; did you mean ‘-n’? + +A: 增加 --disabled-python 编译选项即可 \ No newline at end of file diff --git a/package/scalapack/2.1.0/lapack-bisheng/install.sh b/package/scalapack/2.1.0/lapack-bisheng/install.sh index b2b6072f8d82a2abc2d14730eb6a40aaf0406cd7..b2cc85dc75a937f44342cc81302d5c87845966d4 100644 --- a/package/scalapack/2.1.0/lapack-bisheng/install.sh +++ b/package/scalapack/2.1.0/lapack-bisheng/install.sh @@ -2,6 +2,7 @@ set -x set -e cd ${JARVIS_TMP} +. ${DOWNLOAD_TOOL} -u http://www.netlib.org/scalapack/scalapack-2.1.0.tgz tar -xvf ${JARVIS_DOWNLOAD}/scalapack-2.1.0.tgz cd scalapack-2.1.0 cp SLmake.inc.example SLmake.inc diff --git a/templates/CP2K/7.1/bisheng/Linux-arm-clang.psmp b/templates/CP2K/7.1/bisheng/Linux-arm-clang.psmp index d15c650469336dca4dcca823592b571e896603b9..c3ed6b8f6ecd8377953fbe9733f2cbc83e893d5c 100644 --- a/templates/CP2K/7.1/bisheng/Linux-arm-clang.psmp +++ b/templates/CP2K/7.1/bisheng/Linux-arm-clang.psmp @@ -31,7 +31,7 @@ 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 +CFLAGS = -O2 -g -mtune=native -Mbackslash -Hx,2,0x400000 -Hx,47,0x1000000 DFLAGS = -D__FFTW3 -D__LIBINT -D__LIBXC -D__ELPA #-D__LIBXSMM -D__ELPA DFLAGS += -D__MPI_VERSION=3 -D__PLUMED2 -D__SPGLIB 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 dad1f6a8ab45aac0f379086de186ffaede3e8c13..ad37572e2a6826101c1631a93f2a8dd2ae1cb864 100644 --- a/templates/CP2K/7.1/bisheng/data.CP2K.arm.cpu.config +++ b/templates/CP2K/7.1/bisheng/data.CP2K.arm.cpu.config @@ -6,17 +6,17 @@ 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] +set -x +set -e 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 kgcc/9.3.1 com -#module load kgcc9/9.3.1 -#export CC=gcc CXX=g++ FC=gfortran - ./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 @@ -25,7 +25,7 @@ export CC=clang CXX=clang++ FC=flang ./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 @@ -41,13 +41,12 @@ 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-7.1.tar.gz -tar -zxvf $JARVIS_DOWNLOAD/dbcsr-2.0.1.tar.gz -C ${JARVIS_ROOT}/cp2k-7.1.0/exts/dbcsr +tar -zxvf $JARVIS_DOWNLOAD/dbcsr-2.0.1.tar.gz -C ${JARVIS_ROOT}/cp2k-7.1.0/exts/dbcsr --strip-components=1 [ENV] module purge module use ./software/modulefiles module load bisheng2/2.1.0 -#module load kgcc9/9.3.1 module load hmpi1/1.1.1 module load gsl/2.6 @@ -64,10 +63,10 @@ sed -i "10s%path1%${JARVIS_ROOT}/software/libs/bisheng2/hmpi1%g" Linux-arm-clang sed -i "11s%path2%${JARVIS_ROOT}/software/libs/bisheng2%g" Linux-arm-clang.psmp cd .. -make -j ARCH=Linux-arm-clang VERSION=psmp +make -j 128 ARCH=Linux-arm-clang VERSION=psmp [CLEAN] -make -j ARCH=Linux-arm-clang 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 -x OMP_NUM_THREADS=1