<div dir="ltr"><div>I got the code to build with the following change to the arch file:</div><div><br></div><div> ifneq (0,$(IPO))<br> OPTFLAGS += -flto -Wl,-flto -Wno-lto-type-mismatch<br> else<br> OPTFLAGS += -fno-lto -Wl,-fno-lto -Wno-lto-type-mismatch<br> endif<br></div><div><br></div><div>However, now a new problem, with gcc6.3 and with 8.2 and 8.3:</div><div><br></div><div> / \ *<br> * [ABORT] *<br> * \___/ Thread number has changed *<br> * | *<br> * O/| *<br> * /| | *<br> * / \ dbcsr_dist_methods.F:519 *<br> *******************************************************************************<br><br><br> ===== Routine Calling Stack ===== <br><br> 10 dbcsr_create_new<br> 9 build_overlap_matrix<br> 8 build_core_hamiltonian_matrix<br> 7 qs_energies_init_hamiltonians<br> 6 qs_energies<br> 5 qs_forces<br> 4 cp_eval_at<br> 3 geoopt_bfgs<br> 2 cp_geo_opt<br> 1 CP2K<br></div><div>For some reason it works tith the gnu toolchainj but always have this problem with gnu compilers but intel toolchain.</div><div>It seems like OMP_GET_NUM_THREADS()</div><div>always reports 1 thread though there are 4.</div><div><br></div><div>Ron</div><div><br></div><div><br></div><div><br></div><br>On Monday, April 8, 2019 at 5:38:41 PM UTC-4, Ronald Cohen wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="auto">Thank you, but to be clear I am using gnu compilers, as called by the intel distribution, using the intel tool chain with GNU=1. I am properly sourcing the intel variable scripts and the correct compilers are being used. Still I get the reported error. Thanks,<div><br></div><div>Ron <br><br><div dir="ltr">Sent from my iPhone</div><div dir="ltr"><br>On Apr 8, 2019, at 17:14, Mohammad Shakiba wrote:<br><br></div><blockquote type="cite"><div dir="ltr"><div dir="ltr"><div>Dear Ronald,</div><div><br></div><div>I had problems with compiling CP2K with intel compilers too. I want to share my experience about compiling CP2K with intel. Some of them works properly and some not. The recommended versions are included in the following links:</div><div><br></div><div><a href="https://www.cp2k.org/dev:compiler_support" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2Fdev%3Acompiler_support\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHq7WVu4QkGpDyG7P2tzgPChzf4YQ';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2Fdev%3Acompiler_support\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHq7WVu4QkGpDyG7P2tzgPChzf4YQ';return true;">https://www.cp2k.org/dev:<wbr>compiler_support</a></div><div><br></div><div><a href="https://xconfigure.readthedocs.io/en/latest/cp2k/" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fxconfigure.readthedocs.io%2Fen%2Flatest%2Fcp2k%2F\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHoltK7xxHlY0_z3JoMZsHk-HeUiA';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fxconfigure.readthedocs.io%2Fen%2Flatest%2Fcp2k%2F\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHoltK7xxHlY0_z3JoMZsHk-HeUiA';return true;">https://xconfigure.<wbr>readthedocs.io/en/latest/cp2k/</a><br></div><div><br></div><div>Use the links above which are good for compiling locally on clusters. First, you're gonna have to recompile libxsmm yourself in the $HOME directory (use the link in xconfigure and the rest). Then based on your CPU (type 'lscpu' to find out what kind of cpu you got, for example I have Xeon-E5-v4) you have to source to the intel compiler:</div><div><br></div><div>source /opt/intel/compilers_and_<wbr>libraries_yourversion/linux/<wbr>bin/compilervas.sh intel64</div><div><br></div><div>Always source to intel compiler like above before using CP2K. You can check that by typing for example 'mpirun --version'. Also, check if your CP2K version pass the regtests, for example it compiles with intel 17.0.1 but with wrong answers.</div><div><br></div><div>Hope you find it useful.<br></div><div><br></div><div><br></div>On Monday, April 8, 2019 at 6:27:05 PM UTC+4:30, Ronald Cohen wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">I am trying to use the intel gnu toolchain on my KNL cluster using GNU, and it always faiuls for every version of the intel suite I can find with the following:<div><br></div><div><br></div><div>make ARCH=Linux-x86-64-intelx ELPAROOT=/home/rcohen/gnu/<wbr>gcc6.3/ AVX=3 OMP=1 GNU=1 MKL=2 MIC=1 VERSION=psmp<br></div><div><br></div><div><div>to1: fatal error: multiple prevailing defs for ?libxsmm_gemm_auto_prefetch_<wbr>default?</div><div>compilation terminated.</div><div>lto-wrapper: fatal error: gfortran returned 1 exit status</div><div>compilation terminated.</div><div>/usr/bin/ld: error: lto-wrapper failed</div><div>collect2: error: ld returned 1 exit status</div><div>/home/rcohen/CP2K/cp2k/obj/<wbr>Linux-x86-64-intelx/psmp/all.<wbr>dep:86: recipe for target '/home/rcohen/CP2K/cp2k/exe/<wbr>Linux-x86-64-intelx/graph.<wbr>psmp' failed</div><div>make[3]: *** [/home/rcohen/CP2K/cp2k/exe/<wbr>Linux-x86-64-intelx/graph.<wbr>psmp] Error 1</div><div>make[3]: *** Waiting for unfinished jobs....</div></div><div><br></div><div><br></div><div>I cannot find a fix for the "multiple prevaiing ..." or that anyone else has reported it. Any help is appreciated.</div><div><br></div><div>The gnu toolchain built find, but without elpa or mkl. I was trying to add in elpa and mkl.</div><div><br></div><div>Ron Cohen</div><div><br></div><div><br></div></div></blockquote></div>
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