<div dir="ltr">GPU compilation requires other flags for your arch file. <div>Please see</div><div> </div><div><a href="https://github.com/cp2k/cp2k/blob/master/arch/Linux-x86-64-dbcsr-cuda.popt">https://github.com/cp2k/cp2k/blob/master/arch/Linux-x86-64-dbcsr-cuda.popt</a></div><div> </div><div>See <a href="https://github.com/cp2k/cp2k/blob/master/INSTALL.md">https://github.com/cp2k/cp2k/blob/master/INSTALL.md</a> for more details.</div><div> </div><div>Alfio</div><div><div> Il giorno lunedì 8 aprile 2019 10:11:59 UTC+2, Mandar Kulkarni ha scritto:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr"><div>Dear Tiziano,</div><div>Thanks for the help and sorry for the delayed response. </div><div> </div><div>I have installed cp2k with all gnu compilers finally, I had still issues with intel compilers.</div><div> </div><div>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.</div><div> </div><div>Thanks and Regards,</div><div>Mandar Kulkarni </div> On Thursday, 28 March 2019 10:55:46 UTC+1, Tiziano Müller wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex">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: <a href="https://github.com/cp2k/cp2k/blob/master/arch/Linux-x86-64-intel.popt" rel="nofollow" target="_blank" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fgithub.com%2Fcp2k%2Fcp2k%2Fblob%2Fmaster%2Farch%2FLinux-x86-64-intel.popt\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNH9jYoJX6yzctuyCdwX8i2BJjWnfQ';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fgithub.com%2Fcp2k%2Fcp2k%2Fblob%2Fmaster%2Farch%2FLinux-x86-64-intel.popt\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNH9jYoJX6yzctuyCdwX8i2BJjWnfQ';return true;">https://github.com/cp2k/cp2k/blob/master/arch/Linux-x86-64-intel.popt</a> 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 <a href="https://github.com/cp2k/cp2k.git" rel="nofollow" target="_blank" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fgithub.com%2Fcp2k%2Fcp2k.git\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNGGSBp8I-5Gc_1Dj75HwIsz0nW7gQ';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fgithub.com%2Fcp2k%2Fcp2k.git\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNGGSBp8I-5Gc_1Dj75HwIsz0nW7gQ';return true;">https://github.com/cp2k/cp2k.git</a> 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 <a rel="nofollow">c...@googlegroups.com</a> > <mailto:<a rel="nofollow">c...@googlegroups.com</a>>. > To post to this group, send email to <a rel="nofollow">c...@googlegroups.com</a> > <mailto:<a rel="nofollow">c...@googlegroups.com</a>>. > Visit this group at <a href="https://groups.google.com/group/cp2k" rel="nofollow" target="_blank" onmousedown="this.href='https://groups.google.com/group/cp2k';return true;" onclick="this.href='https://groups.google.com/group/cp2k';return true;">https://groups.google.com/group/cp2k</a>. > For more options, visit <a href="https://groups.google.com/d/optout" rel="nofollow" target="_blank" onmousedown="this.href='https://groups.google.com/d/optout';return true;" onclick="this.href='https://groups.google.com/d/optout';return true;">https://groups.google.com/d/optout</a>. -- Tiziano Müller University of Zurich Department of Chemistry Winterthurerstrasse 190 CH-8057 Zürich Tel: +41 44 63 54234 <a href="http://www.chem.uzh.ch" rel="nofollow" target="_blank" onmousedown="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fwww.chem.uzh.ch\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNEaSd80M-dQwlA8q5GEKkKY5wRCiQ';return true;" onclick="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fwww.chem.uzh.ch\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNEaSd80M-dQwlA8q5GEKkKY5wRCiQ';return true;">www.chem.uzh.ch</a> <a rel="nofollow">tiz...@chem.uzh.ch</a> </blockquote></div></blockquote></div></div></div>