cp2k9.1编译
cp2k9.1编译
编译环境:mkl2020 gcc11.2 mpich
1.安装intel2020编译器
2.安装gcc11.2编译器
3.cp2k相关依赖包放入cp2k-9.1/tools/toolchain/build/中
-
[root@node04 toolchain]# ./install_cp2k_toolchain.sh --with-mkl=system --with-mpich --w ith-scalapack=no
-
MPI is detected and it appears to be Intel MPI
-
Compiling with 36 processes.
-
Step gcc took 0.00 seconds.
-
==================== Getting proc arch info using OpenBLAS tools ====================
-
OpenBLAS detected LIBCORE = haswell
-
OpenBLAS detected ARCH = x86_64
-
==================== Installing CMake ====================
-
cmake-3.22.1 is already installed, skipping it.
-
Step cmake took 0.00 seconds.
-
==================== Installing MPICH ====================
-
mpich-3.3.2 is already installed, skipping it.
-
Step mpich took 0.00 seconds.
-
==================== Finding MKL from system paths ====================
-
MKLROOT is found to be /opt/intel2020/compilers_and_libraries_2020.4.304/linux/mkl
-
libm is found in ld search path
-
libdl is found in ld search path
-
Step mkl took 0.00 seconds.
-
Step fftw took 0.00 seconds.
-
==================== Installing LIBINT ====================
-
libint-2.6.0 is already installed, skipping it.
-
Step libint took 0.00 seconds.
-
==================== Installing LIBXC ====================
-
libxc-5.1.7 is already installed, skipping it.
-
Step libxc took 0.00 seconds.
-
Step libsmm took 0.00 seconds.
-
==================== Installing Libxsmm ====================
-
libxsmm-1.17 is already installed, skipping it.
-
Step libxsmm took 0.00 seconds.
-
Step scalapack took 0.00 seconds.
-
==================== Installing COSMA ====================
-
COSMA-2.5.1 is already installed, skipping it.
-
Step cosma took 0.00 seconds.
-
==================== Installing ELPA ====================
-
elpa-2021.11.001 is already installed, skipping it.
-
Step elpa took 0.00 seconds.
-
Step ptscotch took 0.00 seconds.
-
Step superlu took 0.00 seconds.
-
Step pexsi took 0.00 seconds.
-
Step quip took 0.00 seconds.
-
==================== Installing gsl ====================
-
gsl-2.7 is already installed, skipping it.
-
Step gsl took 0.00 seconds.
-
Step plumed took 0.00 seconds.
-
==================== Installing hdf5 ====================
-
hdf5-1.12.0 is already installed, skipping it.
-
Step hdf5 took 0.00 seconds.
-
Step libvdwxc took 0.00 seconds.
-
==================== Installing spglib ====================
-
spglib-1.16.2 is already installed, skipping it.
-
Step spglib took 0.00 seconds.
-
==================== Installing libvori ====================
-
libvori-210412 is already installed, skipping it.
-
Step libvori took 0.00 seconds.
-
==================== Installing spfft ====================
-
SpFFT-1.0.5 is already installed, skipping it.
-
Step spfft took 0.00 seconds.
-
==================== Installing spla ====================
-
SpLA-1.5.2.tar.gz is found
-
Installing from scratch into /opt/cp2k-9.1/tools/toolchain/install/SpLA-1.5.2
-
Step spla took 16.00 seconds.
-
==================== Installing SIRIUS ====================
-
sirius_7.3.0.tar.gz is found
-
Installing from scratch into /opt/cp2k-9.1/tools/toolchain/install/sirius-7.3.0
-
patching file cmake/cudalibs_target.cmake
-
Step sirius took 134.00 seconds.
-
==================== generating arch files ====================
-
arch files can be found in the /opt/cp2k-9.1/tools/toolchain/install/arch subdirectory
-
Wrote /opt/cp2k-9.1/tools/toolchain/install/arch/local.ssmp
-
Wrote /opt/cp2k-9.1/tools/toolchain/install/arch/local_static.ssmp
-
Wrote /opt/cp2k-9.1/tools/toolchain/install/arch/local.sdbg
-
Wrote /opt/cp2k-9.1/tools/toolchain/install/arch/local.psmp
-
Wrote /opt/cp2k-9.1/tools/toolchain/install/arch/local.pdbg
-
Wrote /opt/cp2k-9.1/tools/toolchain/install/arch/local_static.psmp
-
Wrote /opt/cp2k-9.1/tools/toolchain/install/arch/local_warn.psmp
-
Wrote /opt/cp2k-9.1/tools/toolchain/install/arch/local_coverage.pdbg
-
========================== usage =========================
-
Done!
-
Now copy:
-
cp /opt/cp2k-9.1/tools/toolchain/install/arch/* to the cp2k/arch/ directory
-
To use the installed tools and libraries and cp2k version
-
compiled with it you will first need to execute at the prompt:
-
source /opt/cp2k-9.1/tools/toolchain/install/setup
-
To build CP2K you should change directory:
-
cd cp2k/
-
make -j 36 ARCH=local VERSION="ssmp sdbg psmp pdbg"
-
arch files for GPU enabled CUDA versions are named "local_cuda.*"
-
arch files for GPU enabled HIP versions are named "local_hip.*"
-
arch files for coverage versions are named "local_coverage.*"
-
Note that these pre-built arch files are for the GNU compiler, users have to adapt them for other compilers.
-
It is possible to use the provided CP2K arch files as guidance.
3执行安装脚本过程中可能遇到的错误:
3.1binutls 版本过旧,会导致 libxsmm 编译出现类似如下报错:
-
2528 /tmp/ccE3IUdy.s:131305: Error: no such instruction: `vcvtne2ps2bf16 %zmm9,%zmm11,%zmm5'
-
2529 /tmp/ccE3IUdy.s:131310: Error: no such instruction: `vcvtne2ps2bf16 %zmm15,%zmm0,%zmm13'
-
2530 /tmp/ccE3IUdy.s:131316: Error: no such instruction: `vcvtne2ps2bf16 %zmm4,%zmm3,%zmm6'
-
2531 /tmp/ccE3IUdy.s:131322: Error: no such instruction: `vcvtne2ps2bf16 %zmm8,%zmm7,%zmm2'
-
2532 /tmp/ccE3IUdy.s:131328: Error: no such instruction: `vcvtne2ps2bf16 %zmm1,%zmm12,%zmm10'
-
2533 /tmp/ccE3IUdy.s:131334: Error: no such instruction: `vcvtne2ps2bf16 %zmm11,%zmm14,%zmm9'
-
2534 /tmp/ccE3IUdy.s:131340: Error: no such instruction: `vcvtne2ps2bf16 %zmm0,%zmm5,%zmm15'
-
2535 /tmp/ccE3IUdy.s:131351: Error: no such instruction: `vcvtne2ps2bf16 %zmm3,%zmm13,%zmm4'
-
2536 /tmp/ccE3IUdy.s:131355: Error: no such instruction: `vcvtne2ps2bf16 %zmm7,%zmm6,%zmm8'
-
2537 /tmp/ccE3IUdy.s:131360: Error: no such instruction: `vcvtne2ps2bf16 %zmm12,%zmm2,%zmm1'
-
2538 /tmp/ccE3IUdy.s:131365: Error: no such instruction: `vcvtne2ps2bf16 %zmm14,%zmm10,%zmm11'
-
2539 /tmp/ccE3IUdy.s:131370: Error: no such instruction: `vcvtne2ps2bf16 %zmm5,%zmm9,%zmm0'
-
2540 /tmp/ccE3IUdy.s:131376: Error: no such instruction: `vcvtne2ps2bf16 %zmm13,%zmm15,%zmm3'
-
2541 /tmp/ccE3IUdy.s:131380: Error: no such instruction: `vcvtne2ps2bf16 %zmm6,%zmm4,%zmm7'
-
2542 /tmp/ccE3IUdy.s:131384: Error: no such instruction: `vcvtne2ps2bf16 %zmm2,%zmm8,%zmm12'
-
2543 make: [obj/intel64/libxsmm_dnn_rnncell_forward.o] Error 1 (ignored)
-
2544 make: *** [obj/intel64/libxsmm_dnn_rnncell_forward.o] Error 1
在之前的 libxsmm-1.17.1 时,给出了两种解决办法:
- 升级 binutils,可以选择用 scl-devtoolset 同时解决 GCC 和 binutils 的版本问题
- 给 make 加参数 INTRINSICS=1
- 操作如下:在 scripts/stage4/install_libxsmm.sh 第 70 行以及第 76 添加 INTRINSICS=1 ,可行!
make INTRINSICS=1 -j $(get_nprocs) \
3.2.epla安装失败
编译时务必加上“--with-mpich或--with-openmpi或with-intelmpi=system”
3.3SpLA报错,加压的安装包与安装脚本不符,需要修改为“SpLA-1.5.2”
3.4 v1.166.2.tar.gz修改为spglib-1.16.2.tar.gz
4.编译安装
紧接着把~/cp2k-9.1/tools/toolchain/install/arch/下所有文件拷到~/cp2k-9.1/arch目录下。
-
source /home/hipeson/cp2k-9.1/tools/toolchain/install/setup
-
cd /home/hipeson/cp2k-9.1
-
make -j 36 ARCH=local VERSION="ssmp sdbg psmp pdbg"
编译过程中报错,/usr/bin/ld: cannot find -lz
解决:yum install -y zlib-devel
编译结束,显示如下:
-
nozomiTojo@lovelive:~/cp2k-9.1/tools/toolchain$ make -j 96 ARCH=local VERSION="ssmp sdbg psmp pdbg"
-
>>>>>>>>>>>>>>>>>>>>>>等待约5min>>>>>>>>>>>>>>>>>>>>>>>
-
/opt/rh/devtoolset-10/root/usr/libexec/gcc/x86_64-redhat-linux/10/ld:warning: libgfortran.so.3, needed by /usr/lib64/mpich/lib/libmpich.so.10, mayconflict with libgfortran.so.5
-
cd /home/nozomiTojo/softwares/cp2k-9.1/exe/local;ln -sf cp2k.psmp cp2k_shell.psmp
-
cd /home/nozomiTojo/softwares/cp2k-9.1/exe/local;ln -sf cp2k.psmp cp2k.popt
5.测试
执行测试一般时间较长,可以跳过此部分
hipeson@localhost:~/cp2k-9.1/tools/toolchain$ make -j 96 ARCH=local VERSION="ssmp sdbg psmp pdbg" test
这篇好文章是转载于:学新通技术网
- 版权申明: 本站部分内容来自互联网,仅供学习及演示用,请勿用于商业和其他非法用途。如果侵犯了您的权益请与我们联系,请提供相关证据及您的身份证明,我们将在收到邮件后48小时内删除。
- 本站站名: 学新通技术网
- 本文地址: /boutique/detail/tanhgkhafj
系列文章
更多
同类精品
更多
-
photoshop保存的图片太大微信发不了怎么办
PHP中文网 06-15 -
word里面弄一个表格后上面的标题会跑到下面怎么办
PHP中文网 06-20 -
《学习通》视频自动暂停处理方法
HelloWorld317 07-05 -
photoshop扩展功能面板显示灰色怎么办
PHP中文网 06-14 -
Android 11 保存文件到外部存储,并分享文件
Luke 10-12 -
微信公众号没有声音提示怎么办
PHP中文网 03-31 -
excel下划线不显示怎么办
PHP中文网 06-23 -
excel打印预览压线压字怎么办
PHP中文网 06-22 -
TikTok加速器哪个好免费的TK加速器推荐
TK小达人 10-01 -
怎样阻止微信小程序自动打开
PHP中文网 06-13