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ABACUS LCAO基组 GPU版本使用介绍
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推荐镜像 :Basic Image:ubuntu:22.04-py3.10-cuda12.1
推荐机型 :c3_m4_1 * NVIDIA T4
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目录
ABACUS LCAO基组 GPU版本使用介绍
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推荐镜像：ubuntu:22.04-py3.10-cuda12.1
推荐计算资源：GPU
内容：本教程主要介绍如何用ABACUS LCAO基组GPU版本。
使用方式：您可在 Bohrium Notebook上直接运行。您可以点击界面上方蓝色按钮 开始连接，选择 ubuntu:22.04-py3.10-cuda12.1 镜像及任意包含GPU的节点配置，稍等片刻即可运行。如您遇到任何问题，请联系 bohrium@dp.tech 。
共享协议：本作品采用知识共享署名-非商业性使用-相同方式共享 4.0 国际许可协议进行许可。
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本notebook改编自ABACUS中文文档，更多信息详见这里。
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一、介绍
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为了提升ABACUS的运行效率，2024年10月发布的ABACUS 3.8版本支持GPU环境下采用LCAO（Linear Combination of Atomic Orbitals）基组（即数值原子轨道基组）对Kohn-Sham方程进行求解。目前该版本提供GPU支持的模块有广义本征值求解器以及实空间生成哈密顿量的格点积分，这两部分也是LCAO基组求解Kohn-Sham方程的热点。在广义本征值求解器方面，目前3.8版本集成了cuSolver，cuSolverMP，ELPA软件，从而可以支持单卡和多卡的GPU加速。在格点积分模块里我们自研了GPU积分加速算法。开发团队未来还会针对LCAO算的更多模块提供GPU硬件以及其它国产硬件的支持。
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二、安装
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基础版安装
我们首先介绍基础的gpu版abacus如何安装，这里的基础版是指不含cusolvermp以及gpu版elpa这两个求解器支持的gpu版abacus。
我们选择的bohrium镜像为ubuntu:22.04-py3.10-cuda12.1，镜像中不含abacus源码以及编译lcao版所需要的相关组件如ScaLAPACK等等，所以先按照abacus-install官网教程安装相关组件以及拉取源码。
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先拉取abacus最新版代码
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[1]
! git clone https://github.com/deepmodeling/abacus-develop.git
Cloning into 'abacus-develop'... remote: Enumerating objects: 91645, done. remote: Counting objects: 100% (3670/3670), done. remote: Compressing objects: 100% (2056/2056), done. remote: Total 91645 (delta 2234), reused 2609 (delta 1590), pack-reused 87975 (from 1) Receiving objects: 100% (91645/91645), 142.23 MiB | 4.91 MiB/s, done. Resolving deltas: 100% (68727/68727), done.
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按照abacus-install官网教程安装相关组件
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[2]
! apt update && apt install -y libopenblas-openmp-dev liblapack-dev libscalapack-mpi-dev libelpa-dev libfftw3-dev libcereal-dev libxc-dev g++ make cmake bc git pkgconf
Get:1 http://security.ubuntu.com/ubuntu jammy-security InRelease [129 kB] Hit:2 http://archive.ubuntu.com/ubuntu jammy InRelease Get:3 http://archive.ubuntu.com/ubuntu jammy-updates InRelease [128 kB] Get:4 http://archive.ubuntu.com/ubuntu jammy-backports InRelease [127 kB] Get:5 http://security.ubuntu.com/ubuntu jammy-security/restricted amd64 Packages [3205 kB] Get:6 http://archive.ubuntu.com/ubuntu jammy-updates/universe amd64 Packages [1450 kB]3m Get:7 http://security.ubuntu.com/ubuntu jammy-security/universe amd64 Packages [1162 kB] Get:8 http://archive.ubuntu.com/ubuntu jammy-updates/main amd64 Packages [2654 kB]m Get:9 http://security.ubuntu.com/ubuntu jammy-security/multiverse amd64 Packages [44.7 kB]33m Get:10 http://security.ubuntu.com/ubuntu jammy-security/main amd64 Packages [2377 kB]33m Get:11 http://archive.ubuntu.com/ubuntu jammy-updates/restricted amd64 Packages [3286 kB][33m Get:12 http://archive.ubuntu.com/ubuntu jammy-updates/multiverse amd64 Packages [51.8 kB][33m Get:13 http://archive.ubuntu.com/ubuntu jammy-backports/universe amd64 Packages [33.7 kB][33m Get:14 http://archive.ubuntu.com/ubuntu jammy-backports/main amd64 Packages [81.4 kB]33m Get:15 https://developer.download.nvidia.cn/compute/cuda/repos/ubuntu2204/x86_64 InRelease [1581 B]33m Get:16 https://developer.download.nvidia.cn/compute/cuda/repos/ubuntu2204/x86_64 Packages [1074 kB] Fetched 15.8 MB in 33s (479 kB/s) Reading package lists... Done Building dependency tree... Done Reading state information... Done 122 packages can be upgraded. Run 'apt list --upgradable' to see them. Reading package lists... Done Building dependency tree... Done Reading state information... Done g++ is already the newest version (4:11.2.0-1ubuntu1). g++ set to manually installed. make is already the newest version (4.3-4.1build1). make set to manually installed. The following additional packages will be installed: autoconf automake autotools-dev cmake-data file gfortran gfortran-11 ibverbs-providers javascript-common libblas3 libcaf-openmpi-3 libcoarrays-dev libcoarrays-openmpi-dev libelpa17 libevent-2.1-7 libevent-core-2.1-7 libevent-dev libevent-extra-2.1-7 libevent-openssl-2.1-7 libevent-pthreads-2.1-7 libfabric1 libfftw3-bin libfftw3-double3 libfftw3-long3 libfftw3-quad3 libfftw3-single3 libgfortran-11-dev libgfortran5 libhwloc-dev libhwloc-plugins libhwloc15 libibverbs-dev libibverbs1 libjs-jquery libjs-jquery-ui liblapack3 libltdl-dev libltdl7 libmagic-mgc libmagic1 libnl-3-dev libnl-route-3-200 libnl-route-3-dev libnuma-dev libnuma1 libopenblas0-openmp libopenmpi-dev libopenmpi3 libpciaccess0 libpkgconf3 libpmix-dev libpmix2 libpsm-infinipath1 libpsm2-2 librdmacm1 libscalapack-openmpi-dev libscalapack-openmpi2.1 libsigsegv2 libtool libucx0 libxc9 libxnvctrl0 m4 mpi-default-bin mpi-default-dev ocl-icd-libopencl1 openmpi-bin openmpi-common rapidjson-dev zlib1g-dev Suggested packages: autoconf-archive gnu-standards autoconf-doc gettext cmake-doc ninja-build cmake-format gfortran-multilib gfortran-doc gfortran-11-multilib gfortran-11-doc gettext-base git-daemon-run | git-daemon-sysvinit git-doc git-email git-gui gitk gitweb git-cvs git-mediawiki git-svn apache2 | lighttpd | httpd libfftw3-doc libhwloc-contrib-plugins libjs-jquery-ui-docs liblapack-doc libtool-doc openmpi-doc pciutils scalapack-doc gcj-jdk m4-doc opencl-icd rapidjson-doc Recommended packages: less The following NEW packages will be installed: autoconf automake autotools-dev bc file gfortran gfortran-11 ibverbs-providers javascript-common libblas3 libcaf-openmpi-3 libcereal-dev libcoarrays-dev libcoarrays-openmpi-dev libelpa-dev libelpa17 libevent-2.1-7 libevent-core-2.1-7 libevent-dev libevent-extra-2.1-7 libevent-openssl-2.1-7 libevent-pthreads-2.1-7 libfabric1 libfftw3-bin libfftw3-dev libfftw3-double3 libfftw3-long3 libfftw3-quad3 libfftw3-single3 libgfortran-11-dev libgfortran5 libhwloc-dev libhwloc-plugins libhwloc15 libibverbs-dev libibverbs1 libjs-jquery libjs-jquery-ui liblapack-dev liblapack3 libltdl-dev libltdl7 libmagic-mgc libmagic1 libnl-3-dev libnl-route-3-200 libnl-route-3-dev libnuma-dev libnuma1 libopenblas-openmp-dev libopenblas0-openmp libopenmpi-dev libopenmpi3 libpciaccess0 libpkgconf3 libpmix-dev libpmix2 libpsm-infinipath1 libpsm2-2 librdmacm1 libscalapack-mpi-dev libscalapack-openmpi-dev libscalapack-openmpi2.1 libsigsegv2 libtool libucx0 libxc-dev libxc9 libxnvctrl0 m4 mpi-default-bin mpi-default-dev ocl-icd-libopencl1 openmpi-bin openmpi-common pkgconf rapidjson-dev zlib1g-dev The following packages will be upgraded: cmake cmake-data git 3 upgraded, 78 newly installed, 0 to remove and 119 not upgraded. Need to get 74.4 MB of archives. After this operation, 326 MB of additional disk space will be used. 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Preparing to unpack .../21-libblas3_3.10.0-2ubuntu1_amd64.deb ... 7Progress: [ 13%] [#######...................................................] 8Unpacking libblas3:amd64 (3.10.0-2ubuntu1) ... Selecting previously unselected package libevent-core-2.1-7:amd64. Preparing to unpack .../22-libevent-core-2.1-7_2.1.12-stable-1build3_amd64.deb ... Unpacking libevent-core-2.1-7:amd64 (2.1.12-stable-1build3) ... 7Progress: [ 14%] [########..................................................] 8Selecting previously unselected package libevent-pthreads-2.1-7:amd64. Preparing to unpack .../23-libevent-pthreads-2.1-7_2.1.12-stable-1build3_amd64.deb ... Unpacking libevent-pthreads-2.1-7:amd64 (2.1.12-stable-1build3) ... Selecting previously unselected package libpsm-infinipath1. Preparing to unpack .../24-libpsm-infinipath1_3.3+20.604758e7-6.1_amd64.deb ... 7Progress: [ 15%] [########..................................................] 8Unpacking libpsm-infinipath1 (3.3+20.604758e7-6.1) ... Selecting previously unselected package libpsm2-2. Preparing to unpack .../25-libpsm2-2_11.2.185-1_amd64.deb ... Unpacking libpsm2-2 (11.2.185-1) ... 7Progress: [ 16%] [#########.................................................] 8Selecting previously unselected package librdmacm1:amd64. Preparing to unpack .../26-librdmacm1_39.0-1_amd64.deb ... Unpacking librdmacm1:amd64 (39.0-1) ... Selecting previously unselected package libfabric1:amd64. Preparing to unpack .../27-libfabric1_1.11.0-3_amd64.deb ... Unpacking libfabric1:amd64 (1.11.0-3) ... 7Progress: [ 17%] [#########.................................................] 8Selecting previously unselected package libhwloc15:amd64. Preparing to unpack .../28-libhwloc15_2.7.0-2ubuntu1_amd64.deb ... Unpacking libhwloc15:amd64 (2.7.0-2ubuntu1) ... Selecting previously unselected package libpciaccess0:amd64. Preparing to unpack .../29-libpciaccess0_0.16-3_amd64.deb ... 7Progress: [ 18%] [##########................................................] 8Unpacking libpciaccess0:amd64 (0.16-3) ... Selecting previously unselected package libxnvctrl0:amd64. Preparing to unpack .../30-libxnvctrl0_560.35.03-0ubuntu1_amd64.deb ... Unpacking libxnvctrl0:amd64 (560.35.03-0ubuntu1) ... 7Progress: [ 19%] [###########...............................................] 8Selecting previously unselected package ocl-icd-libopencl1:amd64. Preparing to unpack .../31-ocl-icd-libopencl1_2.2.14-3_amd64.deb ... Unpacking ocl-icd-libopencl1:amd64 (2.2.14-3) ... Selecting previously unselected package libhwloc-plugins:amd64. Preparing to unpack .../32-libhwloc-plugins_2.7.0-2ubuntu1_amd64.deb ... 7Progress: [ 20%] [###########...............................................] 8Unpacking libhwloc-plugins:amd64 (2.7.0-2ubuntu1) ... Selecting previously unselected package libpmix2:amd64. Preparing to unpack .../33-libpmix2_4.1.2-2ubuntu1_amd64.deb ... Unpacking libpmix2:amd64 (4.1.2-2ubuntu1) ... Selecting previously unselected package libucx0:amd64. Preparing to unpack .../34-libucx0_1.12.1~rc2-1_amd64.deb ... 7Progress: [ 21%] [############..............................................] 8Unpacking libucx0:amd64 (1.12.1~rc2-1) ... Selecting previously unselected package libopenmpi3:amd64. Preparing to unpack .../35-libopenmpi3_4.1.2-2ubuntu1_amd64.deb ... Unpacking libopenmpi3:amd64 (4.1.2-2ubuntu1) ... 7Progress: [ 22%] [############..............................................] 8Selecting previously unselected package libcaf-openmpi-3:amd64. Preparing to unpack .../36-libcaf-openmpi-3_2.9.2-3_amd64.deb ... Unpacking libcaf-openmpi-3:amd64 (2.9.2-3) ... Selecting previously unselected package rapidjson-dev. Preparing to unpack .../37-rapidjson-dev_1.1.0+dfsg2-7_all.deb ... 7Progress: [ 23%] [#############.............................................] 8Unpacking rapidjson-dev (1.1.0+dfsg2-7) ... Selecting previously unselected package libcereal-dev. Preparing to unpack .../38-libcereal-dev_1.3.1+dfsg-1_all.deb ... Unpacking libcereal-dev (1.3.1+dfsg-1) ... 7Progress: [ 24%] [#############.............................................] 8Selecting previously unselected package libcoarrays-dev:amd64. Preparing to unpack .../39-libcoarrays-dev_2.9.2-3_amd64.deb ... Unpacking libcoarrays-dev:amd64 (2.9.2-3) ... Selecting previously unselected package openmpi-common. Preparing to unpack .../40-openmpi-common_4.1.2-2ubuntu1_all.deb ... Unpacking openmpi-common (4.1.2-2ubuntu1) ... 7Progress: [ 25%] [##############............................................] 8Selecting previously unselected package openmpi-bin. Preparing to unpack .../41-openmpi-bin_4.1.2-2ubuntu1_amd64.deb ... Unpacking openmpi-bin (4.1.2-2ubuntu1) ... Selecting previously unselected package libcoarrays-openmpi-dev:amd64. Preparing to unpack .../42-libcoarrays-openmpi-dev_2.9.2-3_amd64.deb ... 7Progress: [ 26%] [###############...........................................] 8Unpacking libcoarrays-openmpi-dev:amd64 (2.9.2-3) ... Selecting previously unselected package libopenblas0-openmp:amd64. Preparing to unpack .../43-libopenblas0-openmp_0.3.20+ds-1_amd64.deb ... Unpacking libopenblas0-openmp:amd64 (0.3.20+ds-1) ... 7Progress: [ 27%] [###############...........................................] 8Selecting previously unselected package liblapack3:amd64. Preparing to unpack .../44-liblapack3_3.10.0-2ubuntu1_amd64.deb ... Unpacking liblapack3:amd64 (3.10.0-2ubuntu1) ... Selecting previously unselected package mpi-default-bin. Preparing to unpack .../45-mpi-default-bin_1.14_amd64.deb ... 7Progress: [ 28%] [################..........................................] 8Unpacking mpi-default-bin (1.14) ... Selecting previously unselected package libscalapack-openmpi2.1:amd64. Preparing to unpack .../46-libscalapack-openmpi2.1_2.1.0-4_amd64.deb ... Unpacking libscalapack-openmpi2.1:amd64 (2.1.0-4) ... Selecting previously unselected package libelpa17. Preparing to unpack .../47-libelpa17_2021.11.001-1_amd64.deb ... 7Progress: [ 29%] [################..........................................] 8Unpacking libelpa17 (2021.11.001-1) ... Selecting previously unselected package libelpa-dev. Preparing to unpack .../48-libelpa-dev_2021.11.001-1_amd64.deb ... Unpacking libelpa-dev (2021.11.001-1) ... 7Progress: [ 30%] [#################.........................................] 8Selecting previously unselected package libevent-2.1-7:amd64. Preparing to unpack .../49-libevent-2.1-7_2.1.12-stable-1build3_amd64.deb ... Unpacking libevent-2.1-7:amd64 (2.1.12-stable-1build3) ... Selecting previously unselected package libevent-extra-2.1-7:amd64. Preparing to unpack .../50-libevent-extra-2.1-7_2.1.12-stable-1build3_amd64.deb ... 7Progress: [ 31%] [##################........................................] 8Unpacking libevent-extra-2.1-7:amd64 (2.1.12-stable-1build3) ... Selecting previously unselected package libevent-openssl-2.1-7:amd64. Preparing to unpack .../51-libevent-openssl-2.1-7_2.1.12-stable-1build3_amd64.deb ... Unpacking libevent-openssl-2.1-7:amd64 (2.1.12-stable-1build3) ... 7Progress: [ 32%] [##################........................................] 8Selecting previously unselected package libevent-dev. Preparing to unpack .../52-libevent-dev_2.1.12-stable-1build3_amd64.deb ... Unpacking libevent-dev (2.1.12-stable-1build3) ... Selecting previously unselected package libfftw3-double3:amd64. Preparing to unpack .../53-libfftw3-double3_3.3.8-2ubuntu8_amd64.deb ... Unpacking libfftw3-double3:amd64 (3.3.8-2ubuntu8) ... 7Progress: [ 33%] [###################.......................................] 8Selecting previously unselected package libfftw3-long3:amd64. Preparing to unpack .../54-libfftw3-long3_3.3.8-2ubuntu8_amd64.deb ... Unpacking libfftw3-long3:amd64 (3.3.8-2ubuntu8) ... Selecting previously unselected package libfftw3-quad3:amd64. Preparing to unpack .../55-libfftw3-quad3_3.3.8-2ubuntu8_amd64.deb ... 7Progress: [ 34%] [###################.......................................] 8Unpacking libfftw3-quad3:amd64 (3.3.8-2ubuntu8) ... Selecting previously unselected package libfftw3-single3:amd64. Preparing to unpack .../56-libfftw3-single3_3.3.8-2ubuntu8_amd64.deb ... Unpacking libfftw3-single3:amd64 (3.3.8-2ubuntu8) ... 7Progress: [ 35%] [####################......................................] 8Selecting previously unselected package libfftw3-bin. Preparing to unpack .../57-libfftw3-bin_3.3.8-2ubuntu8_amd64.deb ... Unpacking libfftw3-bin (3.3.8-2ubuntu8) ... Selecting previously unselected package libfftw3-dev:amd64. Preparing to unpack .../58-libfftw3-dev_3.3.8-2ubuntu8_amd64.deb ... 7Progress: [ 36%] [####################......................................] 8Unpacking libfftw3-dev:amd64 (3.3.8-2ubuntu8) ... Selecting previously unselected package libjs-jquery. Preparing to unpack .../59-libjs-jquery_3.6.0+dfsg+~3.5.13-1_all.deb ... Unpacking libjs-jquery (3.6.0+dfsg+~3.5.13-1) ... Selecting previously unselected package libjs-jquery-ui. Preparing to unpack .../60-libjs-jquery-ui_1.13.1+dfsg-1_all.deb ... 7Progress: [ 37%] [#####################.....................................] 8Unpacking libjs-jquery-ui (1.13.1+dfsg-1) ... Selecting previously unselected package libopenblas-openmp-dev:amd64. Preparing to unpack .../61-libopenblas-openmp-dev_0.3.20+ds-1_amd64.deb ... Unpacking libopenblas-openmp-dev:amd64 (0.3.20+ds-1) ... 7Progress: [ 38%] [######################....................................] 8Selecting previously unselected package liblapack-dev:amd64. Preparing to unpack .../62-liblapack-dev_3.10.0-2ubuntu1_amd64.deb ... Unpacking liblapack-dev:amd64 (3.10.0-2ubuntu1) ... Selecting previously unselected package libltdl7:amd64. Preparing to unpack .../63-libltdl7_2.4.6-15build2_amd64.deb ... 7Progress: [ 39%] [######################....................................] 8Unpacking libltdl7:amd64 (2.4.6-15build2) ... Selecting previously unselected package libltdl-dev:amd64. Preparing to unpack .../64-libltdl-dev_2.4.6-15build2_amd64.deb ... Unpacking libltdl-dev:amd64 (2.4.6-15build2) ... 7Progress: [ 40%] [#######################...................................] 8Selecting previously unselected package libnl-3-dev:amd64. Preparing to unpack .../65-libnl-3-dev_3.5.0-0.1_amd64.deb ... Unpacking libnl-3-dev:amd64 (3.5.0-0.1) ... Selecting previously unselected package libnl-route-3-dev:amd64. Preparing to unpack .../66-libnl-route-3-dev_3.5.0-0.1_amd64.deb ... Unpacking libnl-route-3-dev:amd64 (3.5.0-0.1) ... 7Progress: [ 41%] [#######################...................................] 8Selecting previously unselected package libpkgconf3:amd64. Preparing to unpack .../67-libpkgconf3_1.8.0-1_amd64.deb ... Unpacking libpkgconf3:amd64 (1.8.0-1) ... Selecting previously unselected package libnuma-dev:amd64. Preparing to unpack .../68-libnuma-dev_2.0.14-3ubuntu2_amd64.deb ... 7Progress: [ 42%] [########################..................................] 8Unpacking libnuma-dev:amd64 (2.0.14-3ubuntu2) ... Selecting previously unselected package libhwloc-dev:amd64. Preparing to unpack .../69-libhwloc-dev_2.7.0-2ubuntu1_amd64.deb ... Unpacking libhwloc-dev:amd64 (2.7.0-2ubuntu1) ... 7Progress: [ 43%] [########################..................................] 8Selecting previously unselected package zlib1g-dev:amd64. Preparing to unpack .../70-zlib1g-dev_1%3a1.2.11.dfsg-2ubuntu9.2_amd64.deb ... Unpacking zlib1g-dev:amd64 (1:1.2.11.dfsg-2ubuntu9.2) ... Selecting previously unselected package libpmix-dev:amd64. Preparing to unpack .../71-libpmix-dev_4.1.2-2ubuntu1_amd64.deb ... 7Progress: [ 44%] [#########################.................................] 8Unpacking libpmix-dev:amd64 (4.1.2-2ubuntu1) ... Selecting previously unselected package libtool. Preparing to unpack .../72-libtool_2.4.6-15build2_all.deb ... Unpacking libtool (2.4.6-15build2) ... Selecting previously unselected package libxc9:amd64. Preparing to unpack .../73-libxc9_5.1.7-1ubuntu1_amd64.deb ... 7Progress: [ 45%] [##########################................................] 8Unpacking libxc9:amd64 (5.1.7-1ubuntu1) ... Selecting previously unselected package libxc-dev. Preparing to unpack .../74-libxc-dev_5.1.7-1ubuntu1_amd64.deb ... Unpacking libxc-dev (5.1.7-1ubuntu1) ... 7Progress: [ 46%] [##########################................................] 8Selecting previously unselected package pkgconf. Preparing to unpack .../75-pkgconf_1.8.0-1_amd64.deb ... Adding 'diversion of /usr/bin/pkg-config to /usr/bin/pkg-config.real by pkgconf' Adding 'diversion of /usr/share/aclocal/pkg.m4 to /usr/share/aclocal/pkg.real.m4 by pkgconf' Adding 'diversion of /usr/share/man/man1/pkg-config.1.gz to /usr/share/man/man1/pkg-config.real.1.gz by pkgconf' Adding 'diversion of /usr/share/pkg-config-crosswrapper to /usr/share/pkg-config-crosswrapper.real by pkgconf' Unpacking pkgconf (1.8.0-1) ... Selecting previously unselected package libibverbs-dev:amd64. Preparing to unpack .../76-libibverbs-dev_39.0-1_amd64.deb ... 7Progress: [ 47%] [###########################...............................] 8Unpacking libibverbs-dev:amd64 (39.0-1) ... Selecting previously unselected package libopenmpi-dev:amd64. Preparing to unpack .../77-libopenmpi-dev_4.1.2-2ubuntu1_amd64.deb ... Unpacking libopenmpi-dev:amd64 (4.1.2-2ubuntu1) ... 7Progress: [ 48%] [###########################...............................] 8Selecting previously unselected package libscalapack-openmpi-dev:amd64. Preparing to unpack .../78-libscalapack-openmpi-dev_2.1.0-4_amd64.deb ... Unpacking libscalapack-openmpi-dev:amd64 (2.1.0-4) ... Selecting previously unselected package mpi-default-dev. Preparing to unpack .../79-mpi-default-dev_1.14_amd64.deb ... Unpacking mpi-default-dev (1.14) ... 7Progress: [ 49%] [############################..............................] 8Selecting previously unselected package libscalapack-mpi-dev:amd64. Preparing to unpack .../80-libscalapack-mpi-dev_2.1.0-4_amd64.deb ... Unpacking libscalapack-mpi-dev:amd64 (2.1.0-4) ... Setting up javascript-common (11+nmu1) ... 7Progress: [ 50%] [#############################.............................] 8Setting up libpciaccess0:amd64 (0.16-3) ... 7Progress: [ 51%] [#############################.............................] 8Setting up libfftw3-single3:amd64 (3.3.8-2ubuntu8) ... Setting up libmagic-mgc (1:5.41-3ubuntu0.1) ... 7Progress: [ 52%] [##############################............................] 8Setting up libmagic1:amd64 (1:5.41-3ubuntu0.1) ... Setting up bc (1.07.1-3build1) ... 7Progress: [ 53%] [##############################............................] 8Setting up libfftw3-long3:amd64 (3.3.8-2ubuntu8) ... 7Progress: [ 54%] [###############################...........................] 8Setting up file (1:5.41-3ubuntu0.1) ... Setting up rapidjson-dev (1.1.0+dfsg2-7) ... 7Progress: [ 55%] [###############################...........................] 8Setting up libnl-route-3-200:amd64 (3.5.0-0.1) ... 7Progress: [ 56%] [################################..........................] 8Setting up libxnvctrl0:amd64 (560.35.03-0ubuntu1) ... Setting up autotools-dev (20220109.1) ... 7Progress: [ 57%] [#################################.........................] 8Setting up libblas3:amd64 (3.10.0-2ubuntu1) ... update-alternatives: using /usr/lib/x86_64-linux-gnu/blas/libblas.so.3 to provide /usr/lib/x86_64-linux-gnu/libblas.so.3 (libblas.so.3-x86_64-linux-gnu) in auto mode Setting up libpkgconf3:amd64 (1.8.0-1) ... 7Progress: [ 58%] [#################################.........................] 8Setting up libsigsegv2:amd64 (2.13-1ubuntu3) ... 7Progress: [ 59%] [##################################........................] 8Setting up libfftw3-quad3:amd64 (3.3.8-2ubuntu8) ... Setting up libhwloc15:amd64 (2.7.0-2ubuntu1) ... 7Progress: [ 60%] [##################################........................] 8Setting up libevent-core-2.1-7:amd64 (2.1.12-stable-1build3) ... Setting up libevent-2.1-7:amd64 (2.1.12-stable-1build3) ... 7Progress: [ 61%] [###################################.......................] 8Setting up git (1:2.34.1-1ubuntu1.11) ... 7Progress: [ 62%] [####################################......................] 8Setting up libltdl7:amd64 (2.4.6-15build2) ... Setting up libfftw3-double3:amd64 (3.3.8-2ubuntu8) ... 7Progress: [ 63%] [####################################......................] 8Setting up libgfortran5:amd64 (12.3.0-1ubuntu1~22.04) ... 7Progress: [ 64%] [#####################################.....................] 8Setting up zlib1g-dev:amd64 (1:1.2.11.dfsg-2ubuntu9.2) ... Setting up libnuma1:amd64 (2.0.14-3ubuntu2) ... 7Progress: [ 65%] [#####################################.....................] 8Setting up libnl-3-dev:amd64 (3.5.0-0.1) ... Setting up ocl-icd-libopencl1:amd64 (2.2.14-3) ... 7Progress: [ 66%] [######################################....................] 8Setting up libpsm2-2 (11.2.185-1) ... 7Progress: [ 67%] [######################################....................] 8Setting up openmpi-common (4.1.2-2ubuntu1) ... Setting up cmake-data (3.22.1-1ubuntu1.22.04.2) ... 7Progress: [ 68%] [#######################################...................] 8Install emacsen-common for emacs emacsen-common: Handling install of emacsen flavor emacs Install cmake-data for emacs install/cmake-mode-3.22.1: Handling install of emacsen flavor emacs install/cmake-mode-3.22.1: byte-compiling for emacs Setting up libpsm-infinipath1 (3.3+20.604758e7-6.1) ... update-alternatives: using /usr/lib/libpsm1/libpsm_infinipath.so.1.16 to provide /usr/lib/x86_64-linux-gnu/libpsm_infinipath.so.1 (libpsm_infinipath.so.1) in auto mode Setting up libjs-jquery (3.6.0+dfsg+~3.5.13-1) ... 7Progress: [ 69%] [########################################..................] 8Setting up libopenblas0-openmp:amd64 (0.3.20+ds-1) ... update-alternatives: using /usr/lib/x86_64-linux-gnu/openblas-openmp/libblas.so.3 to provide /usr/lib/x86_64-linux-gnu/libblas.so.3 (libblas.so.3-x86_64-linux-gnu) in auto mode update-alternatives: using /usr/lib/x86_64-linux-gnu/openblas-openmp/liblapack.so.3 to provide /usr/lib/x86_64-linux-gnu/liblapack.so.3 (liblapack.so.3-x86_64-linux-gnu) in auto mode update-alternatives: using /usr/lib/x86_64-linux-gnu/openblas-openmp/libopenblas.so.0 to provide /usr/lib/x86_64-linux-gnu/libopenblas.so.0 (libopenblas.so.0-x86_64-linux-gnu) in auto mode 7Progress: [ 70%] [########################################..................] 8Setting up libevent-pthreads-2.1-7:amd64 (2.1.12-stable-1build3) ... Setting up libxc9:amd64 (5.1.7-1ubuntu1) ... 7Progress: [ 71%] [#########################################.................] 8Setting up libibverbs1:amd64 (39.0-1) ... 7Progress: [ 72%] [#########################################.................] 8Setting up libevent-extra-2.1-7:amd64 (2.1.12-stable-1build3) ... Setting up liblapack3:amd64 (3.10.0-2ubuntu1) ... 7Progress: [ 73%] [##########################################................] 8Setting up ibverbs-providers:amd64 (39.0-1) ... Setting up libopenblas-openmp-dev:amd64 (0.3.20+ds-1) ... 7Progress: [ 74%] [###########################################...............] 8update-alternatives: using /usr/lib/x86_64-linux-gnu/openblas-openmp/libblas.so to provide /usr/lib/x86_64-linux-gnu/libblas.so (libblas.so-x86_64-linux-gnu) in auto mode update-alternatives: using /usr/lib/x86_64-linux-gnu/openblas-openmp/liblapack.so to provide /usr/lib/x86_64-linux-gnu/liblapack.so (liblapack.so-x86_64-linux-gnu) in auto mode update-alternatives: using /usr/lib/x86_64-linux-gnu/openblas-openmp/libopenblas.so to provide /usr/lib/x86_64-linux-gnu/libopenblas.so (libopenblas.so-x86_64-linux-gnu) in auto mode Setting up libtool (2.4.6-15build2) ... 7Progress: [ 75%] [###########################################...............] 8Setting up libfftw3-bin (3.3.8-2ubuntu8) ... Setting up libgfortran-11-dev:amd64 (11.4.0-1ubuntu1~22.04) ... 7Progress: [ 76%] [############################################..............] 8Setting up libxc-dev (5.1.7-1ubuntu1) ... Setting up libcereal-dev (1.3.1+dfsg-1) ... 7Progress: [ 77%] [############################################..............] 8Setting up libevent-openssl-2.1-7:amd64 (2.1.12-stable-1build3) ... 7Progress: [ 78%] [#############################################.............] 8Setting up m4 (1.4.18-5ubuntu2) ... Setting up libhwloc-plugins:amd64 (2.7.0-2ubuntu1) ... 7Progress: [ 79%] [#############################################.............] 8Setting up pkgconf (1.8.0-1) ... 7Progress: [ 80%] [##############################################............] 8Setting up libnuma-dev:amd64 (2.0.14-3ubuntu2) ... Setting up libnl-route-3-dev:amd64 (3.5.0-0.1) ... 7Progress: [ 81%] [###############################################...........] 8Setting up libjs-jquery-ui (1.13.1+dfsg-1) ... Setting up libevent-dev (2.1.12-stable-1build3) ... 7Progress: [ 82%] [###############################################...........] 8Setting up liblapack-dev:amd64 (3.10.0-2ubuntu1) ... 7Progress: [ 83%] [################################################..........] 8Setting up gfortran-11 (11.4.0-1ubuntu1~22.04) ... Setting up autoconf (2.71-2) ... 7Progress: [ 84%] [################################################..........] 8Setting up cmake (3.22.1-1ubuntu1.22.04.2) ... Setting up libfftw3-dev:amd64 (3.3.8-2ubuntu8) ... 7Progress: [ 85%] [#################################################.........] 8Setting up automake (1:1.16.5-1.3) ... update-alternatives: using /usr/bin/automake-1.16 to provide /usr/bin/automake (automake) in auto mode update-alternatives: warning: skip creation of /usr/share/man/man1/automake.1.gz because associated file /usr/share/man/man1/automake-1.16.1.gz (of link group automake) doesn't exist update-alternatives: warning: skip creation of /usr/share/man/man1/aclocal.1.gz because associated file /usr/share/man/man1/aclocal-1.16.1.gz (of link group automake) doesn't exist 7Progress: [ 86%] [#################################################.........] 8Setting up librdmacm1:amd64 (39.0-1) ... 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代码
文本
要安装基础的GPU版ABACUS，还需要安装cuda-toolkit。由于我们选择的镜像ubuntu:22.04-py3.10-cuda12.1已经包含cuda-toolkit，这里可以直接跳过安装cuda-toolkit这一步直接进行abacus编译（如果机器上没有安装cuda-toolkit，可以参考官网进行安装），编译时候只需要额外设置-DUSE_CUDA=ON即可。
代码
文本
[3]
! cd abacus-develop && cmake -B build -DUSE_CUDA=ON && cmake --build build -j`nproc` --target install
-- The CXX compiler identification is GNU 11.4.0 -- Detecting CXX compiler ABI info -- Detecting CXX compiler ABI info - done -- Check for working CXX compiler: /usr/bin/c++ - skipped -- Detecting CXX compile features -- Detecting CXX compile features - done -- Found Git: /usr/bin/git (found version "2.34.1") -- Found git: attempting to get commit info... -- Current commit hash: fe3b44fe8 -- Last commit date: Tue Oct 29 13:15:51 2024 +0800 -- Found Cereal: /usr/include -- Found PkgConfig: /usr/bin/pkg-config (found version "1.8.0") -- Found ELPA: /usr/lib/x86_64-linux-gnu/libelpa.so -- Performing Test ELPA_VERSION_SATISFIES -- Performing Test ELPA_VERSION_SATISFIES - Success -- Found MPI_CXX: /usr/lib/x86_64-linux-gnu/openmpi/lib/libmpi_cxx.so (found version "3.1") -- Found MPI: TRUE (found version "3.1") -- Looking for C++ include pthread.h -- Looking for C++ include pthread.h - found -- Performing Test CMAKE_HAVE_LIBC_PTHREAD -- Performing Test CMAKE_HAVE_LIBC_PTHREAD - Success -- Found Threads: TRUE -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- Looking for a CUDA compiler -- Looking for a CUDA compiler - /usr/local/cuda/bin/nvcc -- Found CUDAToolkit: /usr/local/cuda/include (found version "12.1.105") -- The CUDA compiler identification is NVIDIA 12.1.105 -- Detecting CUDA compiler ABI info -- Detecting CUDA compiler ABI info - done -- Check for working CUDA compiler: /usr/local/cuda/bin/nvcc - skipped -- Detecting CUDA compile features -- Detecting CUDA compile features - done -- Found FFTW3: /usr/lib/x86_64-linux-gnu/libfftw3_omp.so -- Looking for sgemm_ -- Looking for sgemm_ - not found -- Looking for sgemm_ -- Looking for sgemm_ - found -- Found BLAS: /usr/lib/x86_64-linux-gnu/libopenblas.so -- Looking for cheev_ -- Looking for cheev_ - found -- Found LAPACK: /usr/lib/x86_64-linux-gnu/libopenblas.so;-lm;-ldl -- Found ScaLAPACK: /usr/lib/x86_64-linux-gnu/libscalapack-openmpi.so -- Configuring done -- 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[ 6%] Building CXX object source/module_base/module_container/CMakeFiles/container.dir/base/core/cpu_allocator.cpp.o [ 6%] Building CXX object source/module_hsolver/CMakeFiles/hsolver.dir/diago_cg.cpp.o /abacus-develop/source/module_base/blas_connector.cpp: In static member function ‘static float BlasConnector::dot(int, const float*, int, const float*, int, base_device::AbacusDevice_t)’: /abacus-develop/source/module_base/blas_connector.cpp:74:1: warning: control reaches end of non-void function []8;;https://gcc.gnu.org/onlinedocs/gcc/Warning-Options.html#index-Wreturn-type-Wreturn-type]8;;] 74 | } | ^ /abacus-develop/source/module_base/blas_connector.cpp: In static member function ‘static double BlasConnector::dot(int, const double*, int, const double*, int, base_device::AbacusDevice_t)’: /abacus-develop/source/module_base/blas_connector.cpp:82:1: warning: control reaches end of non-void function []8;;https://gcc.gnu.org/onlinedocs/gcc/Warning-Options.html#index-Wreturn-type-Wreturn-type]8;;] 82 | } | ^ /abacus-develop/source/module_base/blas_connector.cpp: In static member function ‘static float BlasConnector::nrm2(int, const float*, int, base_device::AbacusDevice_t)’: /abacus-develop/source/module_base/blas_connector.cpp:192:1: warning: control reaches end of non-void function []8;;https://gcc.gnu.org/onlinedocs/gcc/Warning-Options.html#index-Wreturn-type-Wreturn-type]8;;] 192 | } | ^ /abacus-develop/source/module_base/blas_connector.cpp: In static member function ‘static double BlasConnector::nrm2(int, const double*, int, base_device::AbacusDevice_t)’: /abacus-develop/source/module_base/blas_connector.cpp:201:1: warning: control reaches end of non-void function []8;;https://gcc.gnu.org/onlinedocs/gcc/Warning-Options.html#index-Wreturn-type-Wreturn-type]8;;] 201 | } | ^ /abacus-develop/source/module_base/blas_connector.cpp: In static member function ‘static double BlasConnector::nrm2(int, const std::complex<double>*, int, base_device::AbacusDevice_t)’: /abacus-develop/source/module_base/blas_connector.cpp:210:1: warning: control reaches end of non-void function []8;;https://gcc.gnu.org/onlinedocs/gcc/Warning-Options.html#index-Wreturn-type-Wreturn-type]8;;] 210 | } | ^ [ 6%] Building CXX object source/module_hsolver/CMakeFiles/diag_cusolver.dir/diago_cg.cpp.o [ 6%] Building CXX object source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/CMakeFiles/operator_ks_lcao.dir/meta_lcao.cpp.o [ 6%] Building CXX object source/module_base/module_container/CMakeFiles/container.dir/base/core/gpu_allocator.cpp.o [ 6%] Building CXX object source/module_hsolver/CMakeFiles/hsolver.dir/diago_david.cpp.o [ 6%] Building CXX object source/CMakeFiles/device.dir/module_hamilt_pw/hamilt_pwdft/kernels/veff_op.cpp.o [ 6%] Building CXX object source/module_io/CMakeFiles/io_basic.dir/bessel_basis.cpp.o [ 6%] Building CXX object 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source/module_hamilt_lcao/hamilt_lcaodft/CMakeFiles/hamilt_lcao.dir/spar_exx.cpp.o [ 94%] Building CXX object source/module_io/CMakeFiles/io_basic.dir/to_qo_mpi.cpp.o [ 94%] Building CXX object source/module_hamilt_pw/hamilt_pwdft/CMakeFiles/hamilt_pwdft.dir/fs_nonlocal_tools.cpp.o [ 94%] Building CXX object source/module_hamilt_lcao/hamilt_lcaodft/CMakeFiles/hamilt_lcao.dir/spar_hsr.cpp.o [ 94%] Building CXX object source/module_hamilt_lcao/hamilt_lcaodft/CMakeFiles/hamilt_lcao.dir/spar_st.cpp.o [ 94%] Building CXX object source/module_io/CMakeFiles/io_basic.dir/to_qo_structures.cpp.o [ 94%] Building CXX object source/module_io/CMakeFiles/io_basic.dir/output_sk.cpp.o [ 94%] Building CXX object source/module_hamilt_lcao/hamilt_lcaodft/CMakeFiles/hamilt_lcao.dir/spar_u.cpp.o [ 94%] Building CXX object source/module_hamilt_lcao/hamilt_lcaodft/CMakeFiles/hamilt_lcao.dir/LCAO_nnr.cpp.o [ 95%] Building CXX object source/module_hamilt_lcao/hamilt_lcaodft/CMakeFiles/hamilt_lcao.dir/LCAO_set_fs.cpp.o [ 95%] Building CUDA object source/module_hamilt_lcao/module_gint/CMakeFiles/gint.dir/kernels/cuda/code_gen_06.cu.o [ 95%] Building CUDA object source/module_hamilt_lcao/module_gint/CMakeFiles/gint.dir/kernels/cuda/code_gen_07.cu.o [ 95%] Built target base [ 96%] Building CUDA object source/module_hamilt_lcao/module_gint/CMakeFiles/gint.dir/kernels/cuda/code_gen_08.cu.o [ 97%] Building CXX object source/module_io/CMakeFiles/io_basic.dir/output_dmk.cpp.o [ 97%] Building CUDA object source/module_hamilt_lcao/module_gint/CMakeFiles/gint.dir/kernels/cuda/code_gen_09.cu.o [ 97%] Building CXX object source/module_io/CMakeFiles/io_basic.dir/output_mulliken.cpp.o [ 97%] Building CXX object source/module_esolver/CMakeFiles/esolver.dir/lcao_others.cpp.o [ 97%] Building CXX object source/module_hamilt_lcao/module_gint/CMakeFiles/gint.dir/gtask_vl.cpp.o [ 98%] Building CXX object source/module_esolver/CMakeFiles/esolver.dir/lcao_init_after_vc.cpp.o [ 98%] Building CXX object source/module_esolver/CMakeFiles/esolver.dir/lcao_fun.cpp.o [ 98%] Building CXX object source/module_hamilt_pw/hamilt_pwdft/CMakeFiles/hamilt_pwdft.dir/radial_proj.cpp.o [ 98%] Building CXX object source/module_hamilt_lcao/module_gint/CMakeFiles/gint.dir/gtask_rho.cpp.o /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" [ 98%] Building CXX object source/module_esolver/CMakeFiles/esolver.dir/cal_edm_tddft.cpp.o [ 98%] Building CXX object source/module_hamilt_lcao/hamilt_lcaodft/CMakeFiles/hamilt_lcao.dir/LCAO_set_st.cpp.o [ 98%] Building CXX object source/module_hamilt_lcao/hamilt_lcaodft/CMakeFiles/hamilt_lcao.dir/LCAO_nl_mu.cpp.o [ 98%] Building CXX object source/module_hamilt_lcao/hamilt_lcaodft/CMakeFiles/hamilt_lcao.dir/LCAO_set_zero.cpp.o [ 98%] Building CXX object source/module_hamilt_lcao/hamilt_lcaodft/CMakeFiles/hamilt_lcao.dir/LCAO_allocate.cpp.o [ 98%] Building CXX object source/module_hamilt_lcao/module_gint/CMakeFiles/gint.dir/gtask_force.cpp.o [ 98%] Building CXX object source/module_hamilt_lcao/hamilt_lcaodft/CMakeFiles/hamilt_lcao.dir/LCAO_set_mat2d.cpp.o /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" [ 99%] Building CXX object source/module_hamilt_lcao/hamilt_lcaodft/CMakeFiles/hamilt_lcao.dir/LCAO_init_basis.cpp.o [ 99%] Building CXX object source/module_hamilt_lcao/hamilt_lcaodft/CMakeFiles/hamilt_lcao.dir/record_adj.cpp.o [ 99%] Building CXX object source/module_hamilt_lcao/hamilt_lcaodft/CMakeFiles/hamilt_lcao.dir/center2_orb.cpp.o [ 99%] Building CXX object source/module_hamilt_lcao/hamilt_lcaodft/CMakeFiles/hamilt_lcao.dir/center2_orb-orb11.cpp.o [ 99%] Building CXX object source/module_hamilt_lcao/hamilt_lcaodft/CMakeFiles/hamilt_lcao.dir/center2_orb-orb21.cpp.o [ 99%] Building CXX object source/module_hamilt_lcao/hamilt_lcaodft/CMakeFiles/hamilt_lcao.dir/center2_orb-orb22.cpp.o /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" [100%] Building CXX object source/module_hamilt_lcao/hamilt_lcaodft/CMakeFiles/hamilt_lcao.dir/wavefunc_in_pw.cpp.o /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" /abacus-develop/source/module_hsolver/kernels/cuda/math_kernel_op.cu(15): warning #177-D: variable "hsolver::full_mask" was declared but never referenced const unsigned int full_mask = 0xffffffff; ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" [100%] Built target hamilt_pwdft /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" /abacus-develop/source/module_hsolver/kernels/cuda/math_kernel_op.cu(15): warning #177-D: variable "hsolver::full_mask" was declared but never referenced const unsigned int full_mask = 0xffffffff; ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" [100%] Built target hamilt_lcao /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" [100%] Built target esolver /abacus-develop/source/module_hsolver/kernels/cuda/math_kernel_op.cu(15): warning #177-D: variable "hsolver::full_mask" was declared but never referenced const unsigned int full_mask = 0xffffffff; ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" /abacus-develop/source/module_hsolver/kernels/cuda/math_kernel_op.cu(15): warning #177-D: variable "hsolver::full_mask" was declared but never referenced const unsigned int full_mask = 0xffffffff; ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" [100%] Built target container /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" [100%] Built target io_basic /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" [100%] Built target device /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" /abacus-develop/source/module_base/module_mixing/plain_mixing.h(11): warning #611-D: overloaded virtual function "Base_Mixing::Mixing::push_data" is only partially overridden in class "Base_Mixing::Plain_Mixing" class Plain_Mixing : public Mixing ^ Remark: The warnings can be suppressed with "-diag-suppress <warning-number>" [100%] Built target gint [100%] Building CXX object CMakeFiles/abacus.dir/source/main.cpp.o [100%] Linking CXX executable abacus [100%] Built target abacus Install the project... -- Install configuration: "" -- Installing: /usr/local/bin/abacus
代码
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gpu版abacus到这一步就安装完成啦！下面我们在examples/lcao/si16_lcao算例上简单测试一下：
代码
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[4]
! cd abacus-develop/examples/gpu/si16_lcao && abacus
ABACUS v3.8.1
Atomic-orbital Based Ab-initio Computation at UStc
Website: http://abacus.ustc.edu.cn/
Documentation: https://abacus.deepmodeling.com/
Repository: https://github.com/abacusmodeling/abacus-develop
https://github.com/deepmodeling/abacus-develop
Commit: fe3b44fe8 (Tue Oct 29 13:15:51 2024 +0800)
Tue Oct 29 13:59:10 2024
MAKE THE DIR : OUT.autotest/
RUNNING WITH DEVICE : GPU / Tesla T4
UNIFORM GRID DIM : 96 * 96 * 96
UNIFORM GRID DIM(BIG) : 24 * 24 * 24
DONE(0.489475 SEC) : SETUP UNITCELL
DONE(0.564379 SEC) : SYMMETRY
DONE(0.668616 SEC) : INIT K-POINTS
---------------------------------------------------------
Self-consistent calculations for electrons
---------------------------------------------------------
SPIN KPOINTS PROCESSORS THREADS NBASE
1 Gamma 1 48 208
---------------------------------------------------------
Use Systematically Improvable Atomic bases
---------------------------------------------------------
ELEMENT ORBITALS NBASE NATOM XC
Si 2s2p1d-8au 13 16
---------------------------------------------------------
Initial plane wave basis and FFT box
---------------------------------------------------------
DONE(0.688662 SEC) : INIT PLANEWAVE
-------------------------------------------
SELF-CONSISTENT :
-------------------------------------------
gemm_algo_selector::Fastest time: 0.030816 ms
START CHARGE : atomic
DONE(4.71695 SEC) : INIT SCF
* * * * * *
<< Start SCF iteration.
ITER ETOT/eV EDIFF/eV DRHO TIME/s
CU1 -1.69314708e+03 0.00000000e+00 2.1721e-01 11.07
CU2 -1.69128648e+03 1.86060042e+00 1.5402e-01 10.67
CU3 -1.69157261e+03 -2.86130356e-01 1.0346e-02 8.47
CU4 -1.69157467e+03 -2.06731561e-03 1.5531e-03 16.18
CU5 -1.69157470e+03 -2.69426843e-05 6.1983e-04 12.92
CU6 -1.69157471e+03 -3.13098800e-06 5.2100e-05 14.73
CU7 -1.69157471e+03 -3.99485271e-08 7.1494e-06 8.46
CU8 -1.69157471e+03 -7.81515031e-10 6.9361e-07 10.80
>> Leave SCF iteration.
* * * * * *
----------------------------------------------------------------
TOTAL-STRESS (KBAR)
----------------------------------------------------------------
123.6579979644 0.0000000000 -0.0000000000
0.0000000000 123.6579979644 -0.0000000000
-0.0000000000 -0.0000000000 123.6579979644
----------------------------------------------------------------
TOTAL-PRESSURE: 123.657998 KBAR
TIME STATISTICS
----------------------------------------------------------------------------
CLASS_NAME NAME TIME/s CALLS AVG/s PER/%
----------------------------------------------------------------------------
total 100.95 11 9.18 100.00
Driver reading 0.32 1 0.32 0.32
Input_Conv Convert 0.00 1 0.00 0.00
Driver driver_line 100.62 1 100.62 99.68
UnitCell check_tau 0.00 1 0.00 0.00
ESolver_KS_LCAO before_all_runners 1.80 1 1.80 1.79
PW_Basis_Sup setuptransform 0.04 1 0.04 0.04
PW_Basis_Sup distributeg 0.01 1 0.01 0.01
mymath heapsort 0.05 1291 0.00 0.05
Symmetry analy_sys 0.07 1 0.07 0.07
PW_Basis_K setuptransform 0.02 1 0.02 0.02
PW_Basis_K distributeg 0.00 1 0.00 0.00
PW_Basis setup_struc_factor 0.99 1 0.99 0.98
NOrbital_Lm extra_uniform 0.18 5 0.04 0.17
Mathzone_Add1 SplineD2 0.00 5 0.00 0.00
Mathzone_Add1 Cubic_Spline_Interpolation 0.02 5 0.00 0.02
Mathzone_Add1 Uni_Deriv_Phi 0.15 5 0.03 0.14
ppcell_vl init_vloc 0.00 1 0.00 0.00
Ions opt_ions 98.80 1 98.80 97.88
ESolver_KS_LCAO runner 96.12 1 96.12 95.22
ESolver_KS_LCAO before_scf 2.59 1 2.59 2.56
ESolver_KS_LCAO beforesolver 0.35 1 0.35 0.35
ESolver_KS_LCAO set_matrix_grid 0.34 1 0.34 0.34
atom_arrange search 0.00 1 0.00 0.00
Grid_Technique init 0.34 1 0.34 0.34
Grid_BigCell grid_expansion_index 0.01 2 0.00 0.01
Record_adj for_2d 0.00 1 0.00 0.00
Grid_Driver Find_atom 0.00 96 0.00 0.00
LCAO_domain grid_prepare 0.00 1 0.00 0.00
OverlapNew initialize_SR 0.00 1 0.00 0.00
EkineticNew initialize_HR 0.00 1 0.00 0.00
NonlocalNew initialize_HR 0.01 1 0.01 0.00
Veff initialize_HR 0.00 1 0.00 0.00
Charge set_rho_core 0.00 1 0.00 0.00
Charge atomic_rho 0.23 2 0.11 0.22
PW_Basis_Sup recip2real 11.00 67 0.16 10.90
PW_Basis_Sup gathers_scatterp 0.03 67 0.00 0.03
Potential init_pot 1.36 1 1.36 1.35
Potential update_from_charge 17.44 9 1.94 17.28
Potential cal_fixed_v 0.10 1 0.10 0.10
PotLocal cal_fixed_v 0.10 1 0.10 0.10
Potential cal_v_eff 17.33 9 1.93 17.17
H_Hartree_pw v_hartree 7.86 9 0.87 7.79
PW_Basis_Sup real2recip 71.98 77 0.93 71.31
PW_Basis_Sup gatherp_scatters 0.01 77 0.00 0.01
PotXC cal_v_eff 9.43 9 1.05 9.34
XC_Functional v_xc 9.42 9 1.05 9.33
Potential interpolate_vrs 0.01 9 0.00 0.01
Symmetry rhog_symmetry 0.13 9 0.01 0.13
Symmetry group fft grids 0.08 9 0.01 0.08
H_Ewald_pw compute_ewald 0.01 1 0.01 0.01
Charge_Mixing init_mixing 0.00 1 0.00 0.00
HSolverLCAO solve 12.37 8 1.55 12.25
HamiltLCAO updateHk 5.47 8 0.68 5.42
OperatorLCAO init 5.12 24 0.21 5.08
OverlapNew calculate_SR 0.03 1 0.03 0.03
OverlapNew contributeHk 0.00 1 0.00 0.00
EkineticNew contributeHR 0.07 8 0.01 0.07
EkineticNew calculate_HR 0.07 1 0.07 0.07
NonlocalNew contributeHR 0.27 8 0.03 0.27
NonlocalNew calculate_HR 0.27 1 0.27 0.27
Veff contributeHR 4.77 8 0.60 4.72
Gint_interface cal_gint 9.38 17 0.55 9.29
Gint_interface cal_gint_vlocal 4.76 8 0.60 4.72
Gint_Gamma transfer_pvpR 0.00 8 0.00 0.00
OperatorLCAO contributeHk 0.33 8 0.04 0.32
HSolverLCAO hamiltSolvePsiK 2.83 8 0.35 2.80
OperatorLCAO get_hs_pointers 0.00 9 0.00 0.00
DiagoCusolver cusolver 0.13 8 0.02 0.13
ElecStateLCAO psiToRho 4.07 8 0.51 4.03
ElecStateLCAO cal_dm_2d 0.36 8 0.05 0.36
elecstate cal_dm 0.20 9 0.02 0.20
psiMulPsiMpi pdgemm 0.00 9 0.00 0.00
DensityMatrix cal_DMR 0.17 8 0.02 0.16
Gint transfer_DMR 0.15 8 0.02 0.15
Gint_interface cal_gint_rho 3.37 8 0.42 3.34
Charge_Mixing get_drho 0.00 8 0.00 0.00
Charge mix_rho 2.02 7 0.29 2.01
Charge Broyden_mixing 0.02 7 0.00 0.02
ESolver_KS_LCAO after_scf 0.23 1 0.23 0.23
ModuleIO write_rhog 0.03 1 0.03 0.03
ESolver_KS_LCAO cal_force 2.69 1 2.69 2.66
Force_Stress_LCAO getForceStress 2.68 1 2.68 2.66
Forces cal_force_loc 0.15 1 0.15 0.15
Forces cal_force_ew 0.06 1 0.06 0.06
Forces cal_force_cc 0.00 1 0.00 0.00
Forces cal_force_scc 0.09 1 0.09 0.09
Stress_Func stress_loc 0.10 1 0.10 0.10
Stress_Func stress_har 0.09 1 0.09 0.09
Stress_Func stress_ewa 0.01 1 0.01 0.01
Stress_Func stress_cc 0.00 1 0.00 0.00
Stress_Func stress_gga 0.46 1 0.46 0.46
Force_LCAO ftable 1.72 1 1.72 1.70
Force_LCAO allocate 0.29 1 0.29 0.29
LCAO_domain build_ST_new 0.15 2 0.08 0.15
LCAO_domain vnl_mu_new 0.14 1 0.14 0.14
Force_LCAO cal_pulay_fs_center2 0.00 2 0.00 0.00
Force_LCAO cal_fvnl_dbeta 0.17 1 0.17 0.17
Gint_interface cal_gint_force 1.24 1 1.24 1.23
ESolver_KS_LCAO cal_stress 0.00 1 0.00 0.00
ESolver_KS_LCAO after_all_runners 0.00 1 0.00 0.00
ModuleIO write_istate_info 0.00 1 0.00 0.00
----------------------------------------------------------------------------
START Time : Tue Oct 29 13:59:10 2024
FINISH Time : Tue Oct 29 14:00:50 2024
TOTAL Time : 100
SEE INFORMATION IN : OUT.autotest/
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abacus成功运行，从输出中可以看到 RUNNING WITH DEVICE : GPU / Tesla T4，表示利用GPU T4进行加速，同时运行时间统计中有一行DiagoCusolver cusolver 0.13 8 0.02 0.13，表示广义特征值求解器为cusolver， cusolver总耗时为0.13s。Gint_interface cal_gint 9.38 17 0.55 9.29表示格点积分总耗时为9.38s。
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cusolvermp与gpu版elpa求解器安装
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在bohrium平台上安装遇到了一些困难，这部分目前还在施工中。
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三、使用
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ABACUS 的格点积分模块以及广义特征值求解模块均支持多块 GPU 卡加速，ABACUS 调用的 GPU 数量通过 MPI 进程数来设置。如果设置 n 个进程，ABACUS 将会自动调用 n 张 GPU 卡来进行计算，若机器中的 GPU 卡数小于 n，ABACUS 则会调用机器中所有 GPU 卡来进行运算。需要注意的是，ABACUS 的广义特征值求解部分只有 cusolvermp 和 elpa 支持多卡加速，如果 ks_solver 设置成 cusolver，无论设置多少个进程，ABACUS 都只会调用一张 GPU 卡来进行广义特征值求解。
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下面展示如何调用多卡对格点积分模块进行加速。notebook连接的机型为c48_m186_2 * NVIDIA T4，一共有两张T4 gpu，因此我们设置2个或者2个以上进程即可调用全部gpu进行计算：
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[6]
! export OMPI_MCA_btl_vader_single_copy_mechanism=none && cd abacus-develop/examples/gpu/si16_lcao && mpirun --allow-run-as-root -n 2 abacus
Info: Local MPI proc number: 2,OpenMP thread number: 2,Total thread number: 4,Local thread limit: 48
ABACUS v3.8.1
Atomic-orbital Based Ab-initio Computation at UStc
Website: http://abacus.ustc.edu.cn/
Documentation: https://abacus.deepmodeling.com/
Repository: https://github.com/abacusmodeling/abacus-develop
https://github.com/deepmodeling/abacus-develop
Commit: fe3b44fe8 (Tue Oct 29 13:15:51 2024 +0800)
Tue Oct 29 14:09:31 2024
MAKE THE DIR : OUT.autotest/
RUNNING WITH DEVICE : GPU / Tesla T4
UNIFORM GRID DIM : 96 * 96 * 96
UNIFORM GRID DIM(BIG) : 24 * 24 * 24
DONE(0.43042 SEC) : SETUP UNITCELL
DONE(0.502081 SEC) : SYMMETRY
DONE(0.606901 SEC) : INIT K-POINTS
---------------------------------------------------------
Self-consistent calculations for electrons
---------------------------------------------------------
SPIN KPOINTS PROCESSORS THREADS NBASE
1 Gamma 2 4 208
---------------------------------------------------------
Use Systematically Improvable Atomic bases
---------------------------------------------------------
ELEMENT ORBITALS NBASE NATOM XC
Si 2s2p1d-8au 13 16
---------------------------------------------------------
Initial plane wave basis and FFT box
---------------------------------------------------------
DONE(0.617353 SEC) : INIT PLANEWAVE
-------------------------------------------
SELF-CONSISTENT :
-------------------------------------------
gemm_algo_selector::Fastest time: 0.027232 ms
START CHARGE : atomic
DONE(1.80988 SEC) : INIT SCF
* * * * * *
<< Start SCF iteration.
ITER ETOT/eV EDIFF/eV DRHO TIME/s
CU1 -1.69314708e+03 0.00000000e+00 2.1721e-01 3.20
CU2 -1.69128648e+03 1.86060042e+00 1.5402e-01 0.93
CU3 -1.69157261e+03 -2.86130355e-01 1.0346e-02 0.92
CU4 -1.69157467e+03 -2.06731549e-03 1.5531e-03 0.93
CU5 -1.69157470e+03 -2.69428481e-05 6.1983e-04 0.93
CU6 -1.69157471e+03 -3.13052744e-06 5.2100e-05 0.93
CU7 -1.69157471e+03 -4.03503055e-08 7.1494e-06 0.92
CU8 -1.69157471e+03 -6.43077436e-10 6.9360e-07 0.89
>> Leave SCF iteration.
* * * * * *
----------------------------------------------------------------
TOTAL-STRESS (KBAR)
----------------------------------------------------------------
123.6579979643 -0.0000000000 0.0000000000
-0.0000000000 123.6579979643 0.0000000000
-0.0000000000 -0.0000000000 123.6579979643
----------------------------------------------------------------
TOTAL-PRESSURE: 123.657998 KBAR
TIME STATISTICS
----------------------------------------------------------------------------
CLASS_NAME NAME TIME/s CALLS AVG/s PER/%
----------------------------------------------------------------------------
total 14.59 11 1.33 100.00
Driver reading 0.30 1 0.30 2.03
Input_Conv Convert 0.00 1 0.00 0.00
Driver driver_line 14.30 1 14.30 97.97
UnitCell check_tau 0.00 1 0.00 0.00
ESolver_KS_LCAO before_all_runners 0.57 1 0.57 3.93
PW_Basis_Sup setuptransform 0.01 1 0.01 0.07
PW_Basis_Sup distributeg 0.00 1 0.00 0.03
mymath heapsort 0.02 1291 0.00 0.15
Symmetry analy_sys 0.07 1 0.07 0.49
PW_Basis_K setuptransform 0.01 1 0.01 0.05
PW_Basis_K distributeg 0.00 1 0.00 0.02
PW_Basis setup_struc_factor 0.08 1 0.08 0.53
NOrbital_Lm extra_uniform 0.03 5 0.01 0.23
Mathzone_Add1 SplineD2 0.00 5 0.00 0.00
Mathzone_Add1 Cubic_Spline_Interpolation 0.00 5 0.00 0.01
Mathzone_Add1 Uni_Deriv_Phi 0.03 5 0.01 0.21
ppcell_vl init_vloc 0.01 1 0.01 0.08
Ions opt_ions 13.71 1 13.71 93.92
ESolver_KS_LCAO runner 10.65 1 10.65 72.99
ESolver_KS_LCAO before_scf 0.93 1 0.93 6.37
ESolver_KS_LCAO beforesolver 0.46 1 0.46 3.18
ESolver_KS_LCAO set_matrix_grid 0.46 1 0.46 3.12
atom_arrange search 0.00 1 0.00 0.01
Grid_Technique init 0.45 1 0.45 3.10
Grid_BigCell grid_expansion_index 0.01 2 0.00 0.05
Record_adj for_2d 0.00 1 0.00 0.00
Grid_Driver Find_atom 0.00 96 0.00 0.00
LCAO_domain grid_prepare 0.00 1 0.00 0.00
OverlapNew initialize_SR 0.00 1 0.00 0.01
EkineticNew initialize_HR 0.00 1 0.00 0.01
NonlocalNew initialize_HR 0.01 1 0.01 0.04
Veff initialize_HR 0.00 1 0.00 0.00
Charge set_rho_core 0.00 1 0.00 0.00
Charge atomic_rho 0.07 2 0.03 0.46
PW_Basis_Sup recip2real 0.89 67 0.01 6.11
PW_Basis_Sup gathers_scatterp 0.16 67 0.00 1.11
Potential init_pot 0.30 1 0.30 2.02
Potential update_from_charge 2.48 9 0.28 17.02
Potential cal_fixed_v 0.01 1 0.01 0.10
PotLocal cal_fixed_v 0.01 1 0.01 0.10
Potential cal_v_eff 2.46 9 0.27 16.88
H_Hartree_pw v_hartree 0.27 9 0.03 1.84
PW_Basis_Sup real2recip 0.82 77 0.01 5.63
PW_Basis_Sup gatherp_scatters 0.19 77 0.00 1.30
PotXC cal_v_eff 2.18 9 0.24 14.92
XC_Functional v_xc 2.17 9 0.24 14.88
Potential interpolate_vrs 0.00 9 0.00 0.03
Symmetry rhog_symmetry 0.80 9 0.09 5.50
Symmetry group fft grids 0.09 9 0.01 0.59
H_Ewald_pw compute_ewald 0.01 1 0.01 0.04
Charge_Mixing init_mixing 0.00 1 0.00 0.00
HSolverLCAO solve 6.08 8 0.76 41.67
HamiltLCAO updateHk 2.86 8 0.36 19.58
OperatorLCAO init 2.29 24 0.10 15.72
OverlapNew calculate_SR 0.29 1 0.29 2.00
OverlapNew contributeHk 0.00 1 0.00 0.00
EkineticNew contributeHR 0.29 8 0.04 2.00
EkineticNew calculate_HR 0.29 1 0.29 2.00
NonlocalNew contributeHR 0.27 8 0.03 1.87
NonlocalNew calculate_HR 0.27 1 0.27 1.86
Veff contributeHR 2.00 8 0.25 13.71
Gint_interface cal_gint 4.48 17 0.26 30.70
Gint_interface cal_gint_vlocal 1.98 8 0.25 13.56
Gint_Gamma transfer_pvpR 0.02 8 0.00 0.15
OperatorLCAO contributeHk 0.00 8 0.00 0.01
HSolverLCAO hamiltSolvePsiK 1.38 8 0.17 9.47
OperatorLCAO get_hs_pointers 0.00 9 0.00 0.00
DiagoCusolver cusolver 0.09 8 0.01 0.63
ElecStateLCAO psiToRho 1.84 8 0.23 12.62
ElecStateLCAO cal_dm_2d 0.00 8 0.00 0.02
elecstate cal_dm 0.00 9 0.00 0.02
psiMulPsiMpi pdgemm 0.00 9 0.00 0.02
DensityMatrix cal_DMR 0.00 8 0.00 0.01
Gint transfer_DMR 0.00 8 0.00 0.03
Gint_interface cal_gint_rho 1.78 8 0.22 12.18
Charge_Mixing get_drho 0.01 8 0.00 0.03
Charge mix_rho 0.30 7 0.04 2.07
Charge Broyden_mixing 0.04 7 0.01 0.27
ESolver_KS_LCAO after_scf 0.08 1 0.08 0.53
ModuleIO write_rhog 0.03 1 0.03 0.24
ESolver_KS_LCAO cal_force 3.06 1 3.06 20.93
Force_Stress_LCAO getForceStress 3.06 1 3.06 20.93
Forces cal_force_loc 0.08 1 0.08 0.54
Forces cal_force_ew 0.06 1 0.06 0.43
Forces cal_force_cc 0.00 1 0.00 0.00
Forces cal_force_scc 0.09 1 0.09 0.63
Stress_Func stress_loc 0.05 1 0.05 0.31
Stress_Func stress_har 0.01 1 0.01 0.10
Stress_Func stress_ewa 0.06 1 0.06 0.42
Stress_Func stress_cc 0.00 1 0.00 0.00
Stress_Func stress_gga 0.14 1 0.14 0.98
Force_LCAO ftable 2.56 1 2.56 17.52
Force_LCAO allocate 1.25 1 1.25 8.54
LCAO_domain build_ST_new 0.62 2 0.31 4.23
LCAO_domain vnl_mu_new 0.63 1 0.63 4.30
Force_LCAO cal_pulay_fs_center2 0.00 2 0.00 0.02
Force_LCAO cal_fvnl_dbeta 0.58 1 0.58 3.96
Gint_interface cal_gint_force 0.72 1 0.72 4.96
ESolver_KS_LCAO cal_stress 0.00 1 0.00 0.00
ESolver_KS_LCAO after_all_runners 0.00 1 0.00 0.00
ModuleIO write_istate_info 0.00 1 0.00 0.00
----------------------------------------------------------------------------
START Time : Tue Oct 29 14:09:31 2024
FINISH Time : Tue Oct 29 14:09:45 2024
TOTAL Time : 14
SEE INFORMATION IN : OUT.autotest/
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可以看到运行时间中的Gint_interface cal_gint 4.48 17 0.26 30.70表示格点积分总耗时为4.48s，之前调用单卡时耗时为9.38s，双卡相比单卡加速2倍左右。（运行命令中的export OMPI_MCA_btl_vader_single_copy_mechanism=none是为了解决openmpi在docker环境中的一些bug，详见https://abacus.deepmodeling.com/en/latest/community/faq.html#failed-jobs）
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