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

Mandar Kulkarni mandar.ku... at gmail.com
Tue Apr 9 08:34:45 UTC 2019
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Hi,
thanks for your reply. I will try with the suggested options.

Regards,
Mandar Kulkarni


On Tuesday, 9 April 2019 10:28:46 UTC+2, Alfio Lazzaro wrote:
>
> 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 
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>>> > To post to this group, send email to c... at googlegroups.com 
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>>> > 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 
>>>
>>
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