From 704de8c05ba13ac53de29225eb4e78ce3acf897d Mon Sep 17 00:00:00 2001 From: Qiyu8 Date: Wed, 22 Jun 2022 11:28:19 +0800 Subject: [PATCH 01/19] fix cp2k config error --- .../CP2K/7.1/bisheng/data.CP2K.arm.cpu.config | 29 +++++++------------ 1 file changed, 10 insertions(+), 19 deletions(-) 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 17b1e4c..954af57 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 ${JARVIS_ROOT}/templates/CP2K/7.1/Linux-arm-clang.psmp ./ sed -i "10s%path1%${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 -- Gitee From a59cfaedc61f865c9ae43b6cf95906308c9986ba Mon Sep 17 00:00:00 2001 From: chunlin Date: Wed, 22 Jun 2022 06:24:59 +0000 Subject: [PATCH 02/19] =?UTF-8?q?=E6=96=B0=E5=BB=BA=20compiler?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit --- software/compiler/.keep | 0 1 file changed, 0 insertions(+), 0 deletions(-) create mode 100644 software/compiler/.keep diff --git a/software/compiler/.keep b/software/compiler/.keep new file mode 100644 index 0000000..e69de29 -- Gitee From 3cb36816a28177159e3939e74dd2b47d65586d8a Mon Sep 17 00:00:00 2001 From: chunlin Date: Wed, 22 Jun 2022 06:25:50 +0000 Subject: [PATCH 03/19] add software/compiler/ReadME.md. --- software/compiler/ReadME.md | 1 + 1 file changed, 1 insertion(+) create mode 100644 software/compiler/ReadME.md diff --git a/software/compiler/ReadME.md b/software/compiler/ReadME.md new file mode 100644 index 0000000..ded840e --- /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 -- Gitee From 669f6175728a7d9b243c6d37778eca9be0d04d27 Mon Sep 17 00:00:00 2001 From: chunlin Date: Wed, 22 Jun 2022 06:26:27 +0000 Subject: [PATCH 04/19] add software/libs/ReadME.md. --- software/libs/ReadME.md | 1 + 1 file changed, 1 insertion(+) create mode 100644 software/libs/ReadME.md diff --git a/software/libs/ReadME.md b/software/libs/ReadME.md new file mode 100644 index 0000000..2c770ef --- /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 -- Gitee From 09c674e51983283b917702f51c0b289b5d8a4ea3 Mon Sep 17 00:00:00 2001 From: chunlin Date: Wed, 22 Jun 2022 06:27:26 +0000 Subject: [PATCH 05/19] add software/moduledeps/ReadME.md. --- software/moduledeps/ReadME.md | 1 + 1 file changed, 1 insertion(+) create mode 100644 software/moduledeps/ReadME.md diff --git a/software/moduledeps/ReadME.md b/software/moduledeps/ReadME.md new file mode 100644 index 0000000..e198cc2 --- /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 -- Gitee From 541f9efdc0ce4c2f2a46429c2ddfbb33da3127d3 Mon Sep 17 00:00:00 2001 From: chunlin Date: Wed, 22 Jun 2022 06:27:51 +0000 Subject: [PATCH 06/19] add software/modulefiles/ReadME.md. --- software/modulefiles/ReadME.md | 1 + 1 file changed, 1 insertion(+) create mode 100644 software/modulefiles/ReadME.md diff --git a/software/modulefiles/ReadME.md b/software/modulefiles/ReadME.md new file mode 100644 index 0000000..de46c90 --- /dev/null +++ b/software/modulefiles/ReadME.md @@ -0,0 +1 @@ +存放modulefiles目录 \ No newline at end of file -- Gitee From bb94886a85851d0f752cf751c1d553a96b1d0b24 Mon Sep 17 00:00:00 2001 From: chunlin Date: Wed, 22 Jun 2022 06:28:15 +0000 Subject: [PATCH 07/19] add software/mpi/ReadME.md. --- software/mpi/ReadME.md | 1 + 1 file changed, 1 insertion(+) create mode 100644 software/mpi/ReadME.md diff --git a/software/mpi/ReadME.md b/software/mpi/ReadME.md new file mode 100644 index 0000000..1a12f30 --- /dev/null +++ b/software/mpi/ReadME.md @@ -0,0 +1 @@ +存放MPI的安装目录 \ No newline at end of file -- Gitee From 1cf28152e67196515c154e56c7e9eb3a286069a6 Mon Sep 17 00:00:00 2001 From: chunlin Date: Wed, 22 Jun 2022 06:28:48 +0000 Subject: [PATCH 08/19] add software/utils/ReadME.md. --- software/utils/ReadME.md | 1 + 1 file changed, 1 insertion(+) create mode 100644 software/utils/ReadME.md diff --git a/software/utils/ReadME.md b/software/utils/ReadME.md new file mode 100644 index 0000000..9a3c5ed --- /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 -- Gitee From 998f26e0ef87ad72f99c89d277eabad6e0f7ed29 Mon Sep 17 00:00:00 2001 From: chunlin Date: Wed, 22 Jun 2022 06:29:13 +0000 Subject: [PATCH 09/19] =?UTF-8?q?=E5=88=A0=E9=99=A4=E6=96=87=E4=BB=B6=20so?= =?UTF-8?q?ftware/compiler/.keep?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit --- software/compiler/.keep | 0 1 file changed, 0 insertions(+), 0 deletions(-) delete mode 100644 software/compiler/.keep diff --git a/software/compiler/.keep b/software/compiler/.keep deleted file mode 100644 index e69de29..0000000 -- Gitee From f70d408a988812404500522a8ea5518f0687dbcf Mon Sep 17 00:00:00 2001 From: chunlin Date: Wed, 22 Jun 2022 06:29:43 +0000 Subject: [PATCH 10/19] =?UTF-8?q?=E5=88=A0=E9=99=A4=E6=96=87=E4=BB=B6=20so?= =?UTF-8?q?ftware/libs/bisheng2/openblas/0.3.18/installed?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit --- software/libs/bisheng2/openblas/0.3.18/installed | 1 - 1 file changed, 1 deletion(-) delete mode 100644 software/libs/bisheng2/openblas/0.3.18/installed 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 c227083..0000000 --- a/software/libs/bisheng2/openblas/0.3.18/installed +++ /dev/null @@ -1 +0,0 @@ -0 \ No newline at end of file -- Gitee From bde64be37864a5b31666e08da5d2bbf260da98e0 Mon Sep 17 00:00:00 2001 From: chunlin Date: Wed, 22 Jun 2022 06:30:06 +0000 Subject: [PATCH 11/19] =?UTF-8?q?=E5=88=A0=E9=99=A4=E6=96=87=E4=BB=B6=20so?= =?UTF-8?q?ftware/libs/gcc9/fftw/3.3.8/installed?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit --- software/libs/gcc9/fftw/3.3.8/installed | 1 - 1 file changed, 1 deletion(-) delete mode 100644 software/libs/gcc9/fftw/3.3.8/installed 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 c227083..0000000 --- a/software/libs/gcc9/fftw/3.3.8/installed +++ /dev/null @@ -1 +0,0 @@ -0 \ No newline at end of file -- Gitee From 43c2ae04f2c9c89761e7a031d264c17e404a108e Mon Sep 17 00:00:00 2001 From: chunlin Date: Wed, 22 Jun 2022 06:30:19 +0000 Subject: [PATCH 12/19] =?UTF-8?q?=E5=88=A0=E9=99=A4=E6=96=87=E4=BB=B6=20so?= =?UTF-8?q?ftware/libs/nvc/installed?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit --- software/libs/nvc/installed | 1 - 1 file changed, 1 deletion(-) delete mode 100644 software/libs/nvc/installed diff --git a/software/libs/nvc/installed b/software/libs/nvc/installed deleted file mode 100644 index c227083..0000000 --- a/software/libs/nvc/installed +++ /dev/null @@ -1 +0,0 @@ -0 \ No newline at end of file -- Gitee From 8c705251fed52b45d145cdcb999ea88ec669450e Mon Sep 17 00:00:00 2001 From: chunlin Date: Wed, 22 Jun 2022 06:30:34 +0000 Subject: [PATCH 13/19] =?UTF-8?q?=E5=88=A0=E9=99=A4=E6=96=87=E4=BB=B6=20so?= =?UTF-8?q?ftware/moduledeps/gcc9-openmpi4/scalapack/2.1.0?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit --- software/moduledeps/gcc9-openmpi4/scalapack/2.1.0 | 5 ----- 1 file changed, 5 deletions(-) delete mode 100644 software/moduledeps/gcc9-openmpi4/scalapack/2.1.0 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 c0af1c6..0000000 --- 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 -- Gitee From 2978edd51c82f933036b78a6fd96a7d4fbe1b45b Mon Sep 17 00:00:00 2001 From: chunlin Date: Wed, 22 Jun 2022 06:30:54 +0000 Subject: [PATCH 14/19] =?UTF-8?q?=E5=88=A0=E9=99=A4=E6=96=87=E4=BB=B6=20so?= =?UTF-8?q?ftware/moduledeps/gcc9/openblas/0.3.18?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit --- software/moduledeps/gcc9/openblas/0.3.18 | 12 ------------ 1 file changed, 12 deletions(-) delete mode 100644 software/moduledeps/gcc9/openblas/0.3.18 diff --git a/software/moduledeps/gcc9/openblas/0.3.18 b/software/moduledeps/gcc9/openblas/0.3.18 deleted file mode 100644 index 509b37c..0000000 --- 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 -- Gitee From 587fb216215f7b3dd5b390719ebb6b97e7b23f40 Mon Sep 17 00:00:00 2001 From: chunlin Date: Wed, 22 Jun 2022 06:31:14 +0000 Subject: [PATCH 15/19] =?UTF-8?q?=E5=88=A0=E9=99=A4=E6=96=87=E4=BB=B6=20so?= =?UTF-8?q?ftware/modulefiles/gcc9/9.3.1?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit --- software/modulefiles/gcc9/9.3.1 | 10 ---------- 1 file changed, 10 deletions(-) delete mode 100644 software/modulefiles/gcc9/9.3.1 diff --git a/software/modulefiles/gcc9/9.3.1 b/software/modulefiles/gcc9/9.3.1 deleted file mode 100644 index 2a2a3f8..0000000 --- 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 -- Gitee From 518a91e6de63e48e2386b62aea892e24992a4773 Mon Sep 17 00:00:00 2001 From: chunlin Date: Wed, 22 Jun 2022 06:31:38 +0000 Subject: [PATCH 16/19] =?UTF-8?q?=E5=88=A0=E9=99=A4=E6=96=87=E4=BB=B6=20so?= =?UTF-8?q?ftware/mpi/openmpi4-gcc9/4.1.2/installed?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit --- software/mpi/openmpi4-gcc9/4.1.2/installed | 1 - 1 file changed, 1 deletion(-) delete mode 100644 software/mpi/openmpi4-gcc9/4.1.2/installed 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 c227083..0000000 --- a/software/mpi/openmpi4-gcc9/4.1.2/installed +++ /dev/null @@ -1 +0,0 @@ -0 \ No newline at end of file -- Gitee From 5d31608ce9dbf1a18411c0b990125508907b89e4 Mon Sep 17 00:00:00 2001 From: chunlin Date: Wed, 22 Jun 2022 06:31:56 +0000 Subject: [PATCH 17/19] =?UTF-8?q?=E5=88=A0=E9=99=A4=E6=96=87=E4=BB=B6=20so?= =?UTF-8?q?ftware/utils/cmake/3.20.5/installed?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit --- software/utils/cmake/3.20.5/installed | 1 - 1 file changed, 1 deletion(-) delete mode 100644 software/utils/cmake/3.20.5/installed diff --git a/software/utils/cmake/3.20.5/installed b/software/utils/cmake/3.20.5/installed deleted file mode 100644 index c227083..0000000 --- a/software/utils/cmake/3.20.5/installed +++ /dev/null @@ -1 +0,0 @@ -0 \ No newline at end of file -- Gitee From eb1391eb757c4b573b2337867c34a1384f002b5c Mon Sep 17 00:00:00 2001 From: chunlin Date: Wed, 22 Jun 2022 07:15:57 +0000 Subject: [PATCH 18/19] update package/lapack/3.8.0/bisheng/install.sh. --- package/lapack/3.8.0/bisheng/install.sh | 1 + 1 file changed, 1 insertion(+) diff --git a/package/lapack/3.8.0/bisheng/install.sh b/package/lapack/3.8.0/bisheng/install.sh index b163ae1..4af2ad4 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 -- Gitee From 4328ec8dcd9388bcf9a6bd68739599a9231bad1c Mon Sep 17 00:00:00 2001 From: chunlin Date: Wed, 22 Jun 2022 07:39:57 +0000 Subject: [PATCH 19/19] update templates/CP2K/7.1/bisheng/data.CP2K.arm.cpu.config. --- templates/CP2K/7.1/bisheng/data.CP2K.arm.cpu.config | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) 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 954af57..dad1f6a 100644 --- a/templates/CP2K/7.1/bisheng/data.CP2K.arm.cpu.config +++ b/templates/CP2K/7.1/bisheng/data.CP2K.arm.cpu.config @@ -59,7 +59,7 @@ case_dir = ${JARVIS_ROOT}/cp2k-7.1.0/benchmarks/QS/ [BUILD] cd ./arch -cp ${JARVIS_ROOT}/templates/CP2K/7.1/Linux-arm-clang.psmp ./ +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 .. -- Gitee