Compilation

[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@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 -D__LIBINT_MAX_AM=7 -D__LIBDERIV_MAX_AM1=6 -D__MAX_CONTR=4 -O2 -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@service1:~/cp2k-6.1.0/makefiles>

[Tiziano Müller]

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,
Tiziano

Am 25.05.19 um 16:49 schrieb Égil Sá:

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