diff --git a/package/lapack/3.8.0/bisheng/install.sh b/package/lapack/3.8.0/bisheng/install.sh index b163ae1f7bad7dd96f81708dee7a2f57e565a4c2..4af2ad401b8a56327a8fec0c1ed96637ae381bda 100644 --- a/package/lapack/3.8.0/bisheng/install.sh +++ b/package/lapack/3.8.0/bisheng/install.sh @@ -1,6 +1,7 @@ #!/bin/bash set -x set -e +. $DOWNLOAD_TOOL -u https://www.cp2k.org/static/downloads/lapack-3.8.0.tgz cd ${JARVIS_TMP} tar -xvf ${JARVIS_DOWNLOAD}/lapack-3.8.0.tgz cd lapack-3.8.0 diff --git a/software/compiler/ReadME.md b/software/compiler/ReadME.md new file mode 100644 index 0000000000000000000000000000000000000000..ded840ed6b15bf393a1ebed78646d4f83ca6a2c3 --- /dev/null +++ b/software/compiler/ReadME.md @@ -0,0 +1 @@ +存放编译器的安装目录 \ No newline at end of file diff --git a/software/libs/ReadME.md b/software/libs/ReadME.md new file mode 100644 index 0000000000000000000000000000000000000000..2c770ef4354e58441e92029002610c84665b109a --- /dev/null +++ b/software/libs/ReadME.md @@ -0,0 +1 @@ +存放依赖库的安装目录 \ No newline at end of file diff --git a/software/libs/bisheng2/openblas/0.3.18/installed b/software/libs/bisheng2/openblas/0.3.18/installed deleted file mode 100644 index c227083464fb9af8955c90d2924774ee50abb547..0000000000000000000000000000000000000000 --- a/software/libs/bisheng2/openblas/0.3.18/installed +++ /dev/null @@ -1 +0,0 @@ -0 \ No newline at end of file diff --git a/software/libs/gcc9/fftw/3.3.8/installed b/software/libs/gcc9/fftw/3.3.8/installed deleted file mode 100644 index c227083464fb9af8955c90d2924774ee50abb547..0000000000000000000000000000000000000000 --- a/software/libs/gcc9/fftw/3.3.8/installed +++ /dev/null @@ -1 +0,0 @@ -0 \ No newline at end of file diff --git a/software/libs/nvc/installed b/software/libs/nvc/installed deleted file mode 100644 index c227083464fb9af8955c90d2924774ee50abb547..0000000000000000000000000000000000000000 --- a/software/libs/nvc/installed +++ /dev/null @@ -1 +0,0 @@ -0 \ No newline at end of file diff --git a/software/moduledeps/ReadME.md b/software/moduledeps/ReadME.md new file mode 100644 index 0000000000000000000000000000000000000000..e198cc232af7b3338bd9aeaad4021a890d0cc454 --- /dev/null +++ b/software/moduledeps/ReadME.md @@ -0,0 +1 @@ +存放module文件的依赖目录 \ No newline at end of file diff --git a/software/moduledeps/gcc9-openmpi4/scalapack/2.1.0 b/software/moduledeps/gcc9-openmpi4/scalapack/2.1.0 deleted file mode 100644 index c0af1c6e6d9bab59c55af2d401a7bd2111603148..0000000000000000000000000000000000000000 --- a/software/moduledeps/gcc9-openmpi4/scalapack/2.1.0 +++ /dev/null @@ -1,5 +0,0 @@ -#%Module1.0##################################################################### -set rootdir $::env(JARVIS_ROOT) -set version 2.1.0 - -prepend-path LD_LIBRARY_PATH $rootdir/software/libs/gcc9/openmpi4/scalapack/2.1.0 diff --git a/software/moduledeps/gcc9/openblas/0.3.18 b/software/moduledeps/gcc9/openblas/0.3.18 deleted file mode 100644 index 509b37ca869a54aa8bf89dc996f2a7516979c336..0000000000000000000000000000000000000000 --- a/software/moduledeps/gcc9/openblas/0.3.18 +++ /dev/null @@ -1,12 +0,0 @@ -#%Module1.0##################################################################### -set rootdir $::env(JARVIS_ROOT) -set prefix $rootdir/software/libs/gcc9/openblas/0.3.18 -set version 0.3.18 - -prepend-path PATH $prefix/bin -prepend-path INCLUDE $prefix/include -prepend-path LD_LIBRARY_PATH $prefix/lib - -setenv OPENBLAS_DIR $prefix -setenv OPENBLAS_LIB $prefix/lib -setenv OPENBLAS_INC $prefix/include diff --git a/software/modulefiles/ReadME.md b/software/modulefiles/ReadME.md new file mode 100644 index 0000000000000000000000000000000000000000..de46c90206a6e8046327d6ee40acec1dde2f3e51 --- /dev/null +++ b/software/modulefiles/ReadME.md @@ -0,0 +1 @@ +存放modulefiles目录 \ No newline at end of file diff --git a/software/modulefiles/gcc9/9.3.1 b/software/modulefiles/gcc9/9.3.1 deleted file mode 100644 index 2a2a3f888552d5a362768e9400e1b6126da73b99..0000000000000000000000000000000000000000 --- a/software/modulefiles/gcc9/9.3.1 +++ /dev/null @@ -1,10 +0,0 @@ -#%Module1.0##################################################################### -set rootdir $::env(JARVIS_ROOT) -set prefix $rootdir/software/compiler/gcc/9.3.1 -set version 9.3.1 - -prepend-path PATH $prefix/bin -prepend-path MANPATH $prefix/share/man -prepend-path INCLUDE $prefix/include -prepend-path LD_LIBRARY_PATH $prefix/lib64 -prepend-path MODULEPATH $rootdir/software/moduledeps/gcc9 diff --git a/software/mpi/ReadME.md b/software/mpi/ReadME.md new file mode 100644 index 0000000000000000000000000000000000000000..1a12f30ca542793dae7909cad9b12343cc9ce6ae --- /dev/null +++ b/software/mpi/ReadME.md @@ -0,0 +1 @@ +存放MPI的安装目录 \ No newline at end of file diff --git a/software/mpi/openmpi4-gcc9/4.1.2/installed b/software/mpi/openmpi4-gcc9/4.1.2/installed deleted file mode 100644 index c227083464fb9af8955c90d2924774ee50abb547..0000000000000000000000000000000000000000 --- a/software/mpi/openmpi4-gcc9/4.1.2/installed +++ /dev/null @@ -1 +0,0 @@ -0 \ No newline at end of file diff --git a/software/utils/ReadME.md b/software/utils/ReadME.md new file mode 100644 index 0000000000000000000000000000000000000000..9a3c5ede43e2fcc223a3b2a27392a06212324b6d --- /dev/null +++ b/software/utils/ReadME.md @@ -0,0 +1 @@ +存放工具软件的安装目录 \ No newline at end of file diff --git a/software/utils/cmake/3.20.5/installed b/software/utils/cmake/3.20.5/installed deleted file mode 100644 index c227083464fb9af8955c90d2924774ee50abb547..0000000000000000000000000000000000000000 --- a/software/utils/cmake/3.20.5/installed +++ /dev/null @@ -1 +0,0 @@ -0 \ No newline at end of file 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 17b1e4ca0637dd7496e77f6334e5cd277900a151..dad1f6a8ab45aac0f379086de186ffaede3e8c13 100644 --- a/templates/CP2K/7.1/bisheng/data.CP2K.arm.cpu.config +++ b/templates/CP2K/7.1/bisheng/data.CP2K.arm.cpu.config @@ -40,6 +40,9 @@ export CC=mpicc CXX=mpicxx FC=mpifort 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 + [ENV] module purge module use ./software/modulefiles @@ -50,23 +53,13 @@ module load gsl/2.6 [APP] app_name = CP2K -build_dir = ${JARVIS_ROOT} -binary_dir = ${JARVIS_ROOT}/software/apps/bisheng2/hmpi1/cp2k-7.1/exe/local-cuda/ -case_dir = ${JARVIS_ROOT}/software/apps/bisheng2/hmpi1/cp2k-7.1/benchmarks/QS/ +build_dir = ${JARVIS_ROOT}/cp2k-7.1.0 +binary_dir = ${JARVIS_ROOT}/cp2k-7.1.0/exe/Linux-arm-clang/ +case_dir = ${JARVIS_ROOT}/cp2k-7.1.0/benchmarks/QS/ [BUILD] -cd ${JARVIS_TMP} -rm -rf cp2k-7.1.0 -tar -zxvf $JARVIS_DOWNLOAD/cp2k-7.1.tar.gz -cd cp2k-7.1.0 -cd exts/dbcsr -cp $JARVIS_DOWNLOAD/dbcsr-2.0.1.tar.gz ./ -tar -xvf dbcsr-2.0.1.tar.gz -cd dbcsr-2.0.1 -mv * ../ -cd ../../../arch -mv Linux-arm-clang.psmp Linux-arm-clang.psmp.bak -cp ${JARVIS_ROOT}/templates/CP2K/8.2/bisheng/Linux-arm-clang.psmp ./ +cd ./arch +cp ${JARVIS_ROOT}/templates/CP2K/7.1/bisheng/Linux-arm-clang.psmp ./ sed -i "10s%path1%${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 .. @@ -74,12 +67,10 @@ cd .. 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 +make -j ARCH=Linux-arm-clang VERSION=psmp clean [RUN] -run = numactl -C 0-63 mpirun --allow-run-as-root -x CUDA_VISIBLE_DEVICES=0,1 -np 64 -x OMP_NUM_THREADS=1 +run = numactl -C 0-63 mpirun --allow-run-as-root -np 64 -x OMP_NUM_THREADS=1 binary = cp2k.psmp H2O-256.inp nodes = 1