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

[Mandar Kulkarni]

Dear Tiziano,
Thanks for the help and sorry for the delayed response. 

I have installed cp2k with all gnu compilers finally, I had still issues 
with intel compilers.

But I am still unable to install cp2k with cuda.I have NVIDIA 940MX card 
and cuda 10.1 installed. Please is it possible to comment whether cp2k is 
compatible with certain GPU cards, because in master branch version I saw 
only certain GPU cards are mentioned.

Thanks and Regards,
Mandar Kulkarni

On Thursday, 28 March 2019 10:55:46 UTC+1, Tiziano Müller wrote:
>
> 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 
> tiz... at chem.uzh.ch <javascript:> 
>
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