cp2k Intelfortran编译与安装方案

gog

系统centos8.1，使用intel 2020.1，基于gcc的mpich。用module方法加载。cp2k用toolchain方式，pexsi、plumed、sirus、cosma提示Non Zero Code 错误。估计是python没法调用，不能安装。
不能确定是否安装成功了。贴出来，供其他人参考。

./install_cp2k_toolchain.sh --math-mode=mkl --mpi-mode=mpich --with-cmake=system --with-mkl=system --with-mpich=system --with-openmpi=no --with-libxc=install --with-libint=install --with-fftw=install --with-openblas=no --with-scalapack=no --with-reflapack=no --with-libxsmm=install --with-elpa=install --with-ptscotch=install --with-pexsi=no --with-superlu=install --with-quip=install --with-gsl=install --with-plumed=no --with-libvdwxc=install --with-spglib=install --with-spfft=install --with-sirius=no --with-cosma=no
MPI is detected and it appears to be MPICH
nvcc not found, disabling CUDA by default
Not using PEXSI, so PT-Scotch is disabled.
Not using PEXSI, so SuperLU-DIST is disabled.
Compiling with 112 processes.
==================== Finding GCC from system paths ====================
path to gcc is  /usr/bin/gcc
path to g++ is  /usr/bin/g++
path to gfortran is  /usr/bin/gfortran
Found include directory /usr/include
Found lib directory /usr/lib64
Step gcc took 0.00 seconds.
==================== Getting proc arch info using OpenBLAS tools ====================
OpenBLAS detected LIBCORE = skylakex
OpenBLAS detected ARCH    = x86_64
==================== Finding CMake from system paths ====================
path to cmake is  /usr/bin/cmake
Step cmake took 0.00 seconds.
Step valgrind took 0.00 seconds.
==================== Finding MPICH from system paths ====================
Step mpich took 0.00 seconds.
Step reflapack took 0.00 seconds.
==================== Finding MKL from system paths ====================
MKLROOT is found to be /opt/intel/compilers_and_libraries_2020.1.217/linux/mkl
libm is found in ld search path
libdl is found in ld search path
Step mkl took 0.00 seconds.
==================== Installing FFTW ====================
fftw-3.3.8 is already installed, skipping it.
Step fftw took 0.00 seconds.
==================== Installing spfft ====================
SpFFT-0.9.10 is already installed, skipping it.
Step spfft took 0.00 seconds.
==================== Installing LIBINT ====================
libint-2.6.0 is already installed, skipping it.
Step libint took 0.00 seconds.
==================== Installing LIBXC ====================
libxc-4.3.4 is already installed, skipping it.
Step libxc took 0.00 seconds.
Step libsmm took 0.00 seconds.
==================== Installing Libxsmm ====================
libxsmm-1.15 is already installed, skipping it.
Step libxsmm took 0.00 seconds.
Step scalapack took 0.00 seconds.
Step cosma took 0.00 seconds.
==================== Installing ELPA ====================
elpa-2019.05.001 is already installed, skipping it.
Step elpa took 1.00 seconds.
Step ptscotch took 0.00 seconds.
Step superlu took 0.00 seconds.
Step pexsi took 0.00 seconds.
==================== Installing QUIP ====================
quip_dist-cc83ceea5776c40fcb5ab224a25ab04d62175449 is already installed, skipping it.
Step quip took 0.00 seconds.
==================== Installing gsl ====================
gsl-2.5 is already installed, skipping it.
Step gsl took 0.00 seconds.
Step plumed took 0.00 seconds.
==================== Installing spglib ====================
spglib-1.12.2 is already installed, skipping it.
Step spglib took 0.00 seconds.
==================== Installing hdf5 ====================
hdf5-1.10.4 is already installed, skipping it.
Step hdf5 took 0.00 seconds.
==================== Installing libvdwxc ====================
libvdwxc-0.4.0 is already installed, skipping it.
Step libvdwxc took 0.00 seconds.
Step sirius took 0.00 seconds.
==================== generating arch files ====================
arch files can be found in the /opt/cp2k/tools/toolchain/install/arch subdirectory
Wrote /opt/cp2k/tools/toolchain/install/arch/local.sopt
Wrote /opt/cp2k/tools/toolchain/install/arch/local.sdbg
Wrote /opt/cp2k/tools/toolchain/install/arch/local.ssmp
Wrote /opt/cp2k/tools/toolchain/install/arch/local.popt
Wrote /opt/cp2k/tools/toolchain/install/arch/local.pdbg
Wrote /opt/cp2k/tools/toolchain/install/arch/local.psmp
Wrote /opt/cp2k/tools/toolchain/install/arch/local_warn.psmp
Wrote /opt/cp2k/tools/toolchain/install/arch/local_coverage.sdbg
Wrote /opt/cp2k/tools/toolchain/install/arch/local_coverage.pdbg
========================== usage =========================
Done!
Now copy:
  cp /opt/cp2k/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/tools/toolchain/install/setup
To build CP2K you should change directory:
  cd cp2k/
  make -j 112 ARCH=local VERSION="sopt sdbg ssmp popt pdbg psmp"

arch files for GPU enabled CUDA versions are named "local_cuda.*"
arch files for valgrind versions are named "local_valgrind.*"
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.
ssmp编译，出现了问题
ssmp最后提示：
ION="\"git:ce96559\"" -D__DATA_DIR="\"/opt/cp2k/data\"" -D__SHORT_FILE__="\"eri_mme/eri_mme_lattice_summation.F\"" -I'/opt/cp2k/src/eri_mme/' -I'/opt/cp2k/obj/local/ssmp/exts/dbcsr' eri_mme_lattice_summation.F90
make[2]: *** [/opt/cp2k/Makefile:141: all] Error 2
make[1]: *** [/opt/cp2k/Makefile:130: ssmp] Error 2

njfuzjs

编译器建议使用intel2019

gog

njfuzjs 发表于 2020-5-31 09:43
编译器建议使用intel2019

intel 2019版本的，都可以么？

abin

intel你用的是全家桶吗？
如果是，请仅仅激活MKL。
一定要屏蔽intel mpi。

chrinide

abin 发表于 2020-12-10 18:22
intel你用的是全家桶吗？
如果是，请仅仅激活MKL。
一定要屏蔽intel mpi。

这是 为啥？

abin

chrinide 发表于 2020-12-10 20:56
这是 为啥？

试试吧。
debug嘛，就把各种可能性都试试。

haizhiwuyu

abin 发表于 2020-12-10 18:22
intel你用的是全家桶吗？
如果是，请仅仅激活MKL。
一定要屏蔽intel mpi。

那mpi用什么呢？用openmpi或者mpich？

gog

abin 发表于 2020-12-10 18:22
intel你用的是全家桶吗？
如果是，请仅仅激活MKL。
一定要屏蔽intel mpi。

屏蔽了，只能用ifort和icc，mpiifort和mpiicc都用不了啊

abin

gog 发表于 2020-12-11 10:29
屏蔽了，只能用ifort和icc，mpiifort和mpiicc都用不了啊

你所有的编译，指定的是采用系统自带的东西呀。
比如 --mpi-mode=mpich  这个指定的是系统自带的MPICH。
那么你还要intel的MPI做什么？
同时指定两种MPI，你认为运行的时候，是哪一个来具体执行呢？
来自MPICH的mpirun  还是来自intel的mpirun ?

输出信息说，你用的是GNU编译器套件，连接到了MKL。
那还指定icc ifort做什么？
尤其是，还指定intel mpirun做什么？
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.


这两句是程序自己说的。
所以。你仅仅需要MKL，而不是intel全家桶。


因为是debug嘛，
先把无关的东西屏蔽掉再说嘛。

biogon

chrinide 发表于 2020-12-10 20:56
这是 为啥？

系统里多种mpi共存可能导致程序不能正常并行

gog

abin 发表于 2020-12-11 10:45
你所有的编译，指定的是采用系统自带的东西呀。
比如 --mpi-mode=mpich  这个指定的是系统自带的MPICH ...

指定intel的mpi，不用--mpi-mode=mpich，难道是---mpi-mode=intelmpi?

abin

gog 发表于 2020-12-11 12:00
指定intel的mpi，不用--mpi-mode=mpich，难道是---mpi-mode=intelmpi?

system 会自动找到呀。
前提是which mpirun找到的是intel提供的版本。

另，不要盲目迷信英特尔的会跑的一定快。

gog

abin 发表于 2020-12-11 13:29
system 会自动找到呀。
前提是which mpirun找到的是intel提供的版本。

好的。暂且是明白了