[CP2K-user] [CP2K:11793] Compilation

Tiziano Müller tiziano... at chem.uzh.ch
Sun May 26 14:03:01 UTC 2019

Hi Égil,

when using the toolchain script (install_toolchain.sh), make sure to
follow the instructions printed shortly before the script finishes closely.

This involves:

* copying arch files generated by the toolchain
("local.<sopt|popt|ssmp|psmp|...>") to the "arch/" directory
* using "make ARCH=local VERSION=sopt" instead of
"Linux-x86-64-gfortran" to use the arch files generated by the toolchain
rather than the pre-installed templates in arch/.

The error messages you're seeing is because the compiler is unable to
find the required libraries in the paths specified in the
"Linux-x86-64-gfortran.sopt" arch file.

Best regards,

Am 25.05.19 um 16:49 schrieb Égil Sá:
> Dear all,
> You probabley had gone through this discussion other times, however i
> did not find anything as my problem
> I have used CP2K quite a lot before, but I have never had to install it.
> Now I need to do it in a cluster.
> I have followed the HOW To available in the CP2K website:
> https://www.cp2k.org/howto:compile
> After execute the script of the toolchain and then try to compile the
> program itself by running the make file (make -j
>  ARCH=Linux-x86-64-gfortran VERSION=sopt) it gives me the following
> answer. It seems to be something about the libxsmm library.
> I must confess I have no training in HPC/managment. I am only doing that
> because the sysadmin of the cluster does not work to install programs.
> Thank you for any help.
> Here is the message in the terminal.
> egilsa at service1:~/cp2k-6.1.0/makefiles> make -j
> ARCH=Linux-x86-64-gfortran VERSION=sopt
> Discovering programs ...
> Removing stale archives for sopt ...
> Resolving dependencies for sopt ...
> /home/users/egilsa/cp2k-6.1.0/tools/build_utils/fypp -n
> /home/users/egilsa/cp2k-6.1.0/src/base/machine.F machine.F90
> gfortran -c -D__F2008 -D__FFTW3 -D__LIBINT -D__LIBXC -D__LIBXSMM
> -ffast-math -ffree-form -ffree-line-length-none -ftree-vectorize
> -funroll-loops -mtune=native -std=f2008 -I/fftw/3.3/include
> -I/libint/1.1.4-LARGE_L/include -I/libxc/4.0.4/include
> -I/libxsmm/1.9/include -D__COMPILE_ARCH="\"Linux-x86-64-gfortran\""
> -D__COMPILE_DATE="\"Fri May 24 18:38:07 BRT 2019\""
> -D__COMPILE_HOST="\"service1\"" -D__COMPILE_REVISION="\"svn:18464\""
> -D__DATA_DIR="\"/home/users/egilsa/cp2k-6.1.0/data\""
> -D__SHORT_FILE__="\"base/machine.F\""
> -I'/home/users/egilsa/cp2k-6.1.0/src/base/' machine.F90
> Warning: Nonexistent include directory "/fftw/3.3/include"
> Warning: Nonexistent include directory "/libint/1.1.4-LARGE_L/include"
> Warning: Nonexistent include directory "/libxc/4.0.4/include"
> Warning: Nonexistent include directory "/libxsmm/1.9/include"
> /home/users/egilsa/cp2k-6.1.0/src/base/machine.F:74.10:
>       USE libxsmm, ONLY: libxsmm_timer_tick, libxsmm_timer_duration
>           1
> Fatal Error: Can't open module file 'libxsmm.mod' for reading at (1): No
> such file or directory
> /home/users/egilsa/cp2k-6.1.0/makefiles/Makefile:458: recipe for target
> 'machine.o' failed
> make[3]: *** [machine.o] Error 1
> /home/users/egilsa/cp2k-6.1.0/makefiles/Makefile:129: recipe for target
> 'all' failed
> make[2]: *** [all] Error 2
> /home/users/egilsa/cp2k-6.1.0/makefiles/Makefile:118: recipe for target
> 'sopt' failed
> make[1]: *** [sopt] Error 2
> Makefile:113: recipe for target 'all' failed
> make: *** [all] Error 2
> egilsa at service1:~/cp2k-6.1.0/makefiles>
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Tiziano Müller
University of Zurich
Department of Chemistry
Winterthurerstrasse 190
CH-8057 Zürich

Tel: +41 44 63 54234
tiziano... at chem.uzh.ch
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