[CP2K-user] [CP2K:11492] errors during make step of installation of cp2k 6.1

[Tiziano Müller]

Hi Mandar,

The arch-files generated by the toolchain contain specific flags for 
gfortran, most notably the FCFLAGS.
When compiling with Intel Fortran (ifort), you have to manually adapt 
them to ifort.

A good starting point for this is the following arch-file:

   https://github.com/cp2k/cp2k/blob/master/arch/Linux-x86-64-intel.popt

In particular, you should replace

   -march=native -fno-omit-frame-pointer -g  -O3 -funroll-loops 
-ffast-math -m64

with

   -O2 -funroll-loops -fpp -free -fp-model precise -g -traceback

remove most if not all `-W...` flags and add

   -D__MKL

to DFLAGS.

The include directives you should leave as they are.

Best regards,
Tiziano

On 27.03.19 22:38, Mandar Kulkarni wrote:
> Dear Developers and Users,
> 
> I am trying to install cp2k 6.1 on my laptop using toolchain script. I 
> got NVIDIA 940MX card and have working cuda-10.1 installation. Before 
> installation I have exported path to openmpi mpirun and nvcc. The 
> instructions are followed from CP2K: Automation, Scripting, Testing slides.
> 
> *Installation:*
> git clone -b support/v6.1 https://github.com/cp2k/cp2k.git cp2k
> 
> ./install_cp2k_toolchain.sh --enable-cuda
> 
> /All necessary files get installed at this step./
> 
> cp 
> /home/mandar/softwares/source/cp2k_from_git/cp2k/tools/toolchain/install/arch/* 
> /home/mandar/softwares/source/cp2k_from_git/cp2k/arch/
> 
>   source 
> /home/mandar/softwares/source/cp2k_from_git/cp2k_v6.1/cp2k/tools/toolchain/install/setup
> 
> make -j 8 ARCH=local VERSION="popt"
> 
> *The error is as follows:*
> mpif90 -c -march=native -fno-omit-frame-pointer -g  -O3 -funroll-loops 
> -ffast-math     -m64 
> -I/opt/intel/compilers_and_libraries_2018.3.222/linux/mkl/include 
> -I'/home/mandar/softwares/source/cp2k_from_git/cp2k_v6.1/cp2k/tools/toolchain/install/fftw-3.3.7/include' 
> -I'/home/mandar/softwares/source/cp2k_from_git/cp2k_v6.1/cp2k/tools/toolchain/install/libint-1.1.6/include' 
> -I'/home/mandar/softwares/source/cp2k_from_git/cp2k_v6.1/cp2k/tools/toolchain/install/libxc-4.0.3/include' 
> -I'/home/mandar/softwares/source/cp2k_from_git/cp2k_v6.1/cp2k/tools/toolchain/install/libxsmm-1.9.0/include' 
> -ffree-form -std=f2003 -fimplicit-none  -Werror=aliasing 
> -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow 
> -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs 
> -Werror=realloc-lhs-all -Werror=target-lifetime -Werror=underflow 
> -Werror=unused-but-set-variable -Werror=unused-variable 
> -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip 
> -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only  
> -D__LIBXSMM  -D__parallel  -D__SCALAPACK -D__FFTW3  -D__LIBINT 
> -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5 -D__LIBXC   
> -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Wed Mar 27 22:23:27 CET 
> 2019\"" -D__COMPILE_HOST="\"jarvis\"" 
> -D__COMPILE_REVISION="\"svn:18464\"" 
> -D__DATA_DIR="\"/home/mandar/softwares/source/cp2k_from_git/cp2k_v6.1/cp2k/data\"" 
> -D__SHORT_FILE__="\"base/machine.F\"" 
> -I'/home/mandar/softwares/source/cp2k_from_git/cp2k_v6.1/cp2k/src/base/' 
> machine.F90
> /home/mandar/softwares/source/cp2k_from_git/cp2k_v6.1/cp2k/tools/build_utils/fypp 
> -n 
> /home/mandar/softwares/source/cp2k_from_git/cp2k_v6.1/cp2k/src/dbcsr/base/dbcsr_toollib.F 
> dbcsr_toollib.F90
> ifort: command line warning #10006: ignoring unknown option '-ffast-math'
> ifort: command line warning #10006: ignoring unknown option '-ffree-form'
> ifort: command line warning #10006: ignoring unknown option '-std=f2003'
> ifort: command line warning #10006: ignoring unknown option 
> '-fimplicit-none'
> ifort: command line warning #10157: ignoring option '-W'; argument is of 
> wrong type
> ifort: command line warning #10157: ignoring option '-W'; argument is of 
> wrong type
> ifort: command line warning #10157: ignoring option '-W'; argument is of 
> wrong type
> ifort: command line warning #10157: ignoring option '-W'; argument is of 
> wrong type
> ifort: command line warning #10157: ignoring option '-W'; argument is of 
> wrong type
> ifort: command line warning #10157: ignoring option '-W'; argument is of 
> wrong type
> ifort: command line warning #10157: ignoring option '-W'; argument is of 
> wrong type
> ifort: command line warning #10157: ignoring option '-W'; argument is of 
> wrong type
> ifort: command line warning #10157: ignoring option '-W'; argument is of 
> wrong type
> ifort: command line warning #10157: ignoring option '-W'; argument is of 
> wrong type
> ifort: command line warning #10157: ignoring option '-W'; argument is of 
> wrong type
> ifort: command line warning #10157: ignoring option '-W'; argument is of 
> wrong type
> ifort: command line warning #10157: ignoring option '-W'; argument is of 
> wrong type
> ifort: command line warning #10157: ignoring option '-W'; argument is of 
> wrong type
> ifort: command line warning #10157: ignoring option '-W'; argument is of 
> wrong type
> ifort: command line warning #10157: ignoring option '-W'; argument is of 
> wrong type
> ifort: command line warning #10157: ignoring option '-W'; argument is of 
> wrong type
> ifort: command line warning #10157: ignoring option '-W'; argument is of 
> wrong type
> /home/mandar/softwares/source/cp2k_from_git/cp2k_v6.1/cp2k/src/base/machine.F(74): 
> error #7013: This module file was not generated by any release of this 
> compiler.   [LIBXSMM]
>        USE libxsmm, ONLY: libxsmm_timer_tick, libxsmm_timer_duration
> 
> any suggestions to solve this issue will be really helpful. TIA.
> 
> Regards,
> Mandar Kulkarni
> 
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-- 
Tiziano Müller
University of Zurich
Department of Chemistry
Winterthurerstrasse 190
CH-8057 Zürich

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