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

[Alfio Lazzaro]

GPU compilation requires other flags for your arch file. 
Please see

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

See https://github.com/cp2k/cp2k/blob/master/INSTALL.md for more details.

Alfio


Il giorno lunedì 8 aprile 2019 10:11:59 UTC+2, Mandar Kulkarni ha scritto:
>
> 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 
>> > 
>> > -- 
>> > You received this message because you are subscribed to the Google 
>> > Groups "cp2k" group. 
>> > To unsubscribe from this group and stop receiving emails from it, send 
>> > an email to c... at googlegroups.com 
>> > <mailto:c... at googlegroups.com>. 
>> > To post to this group, send email to c... at googlegroups.com 
>> > <mailto:c... at googlegroups.com>. 
>> > Visit this group at https://groups.google.com/group/cp2k. 
>> > For more options, visit https://groups.google.com/d/optout. 
>>
>> -- 
>> 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 
>>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190409/6ef8411d/attachment.htm>