<div dir="ltr"><div><div><div><div><div><div>Dear Victor,<br><br></div> My guess: Just yesterday I had the same problem; the "solution" for me was to switch to a different version, either in the compiler and/or the Intel MPI library (I did not try all the different combinations for figure out which one or ones were errorneous).<br><br></div> 'gfortran' and OpenMPI usually works much more reliably, if you cannot try that, I would indeed recommend trying with different versions of Intel (compilers and/or MPI).<br><br></div> Greetings from Paris,<br><br></div> apsi<br><br></div>PS The machine in question was 'Occigen' in Montpellier, the combination that worked was<br><br>remove module impi/5.1.3.258 (intelmpi)<br>remove module mkl/compilers_and_libraries_2016.4.258/linux (Intel MKL)<br>remove module idb/compilers_and_libraries_2016.4.258/linux (Intel Debugger)<br>remove module intel/16.4.258 (Intel Compiler Suite)<br><br></div>The one that did not:<br><div><br>load module mkl/compilers_and_libraries_2017.0.098/linux (Intel MKL)<br>load module idb/compilers_and_libraries_2017.0.098/linux (Intel Debugger)<br>load module intel/17.0 (Intel Compiler Suite)<br>load module impi/2017.0.098 (intelmpi)<br>#> ifort --version<br>ifort (IFORT) 17.0.0 20160721<br>Copyright (C) 1985-2016 Intel Corporation. All rights reserved.<br><br></div></div><div class="gmail_extra"><br><div class="gmail_quote">2017-02-08 14:40 GMT+01:00 Victor K <span dir="ltr"><<a href="mailto:koche...@gmail.com" target="_blank">koche...@gmail.com</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><span style="font-family:arial,sans-serif;font-size:small">Hi,</span><div style="font-family:arial,sans-serif;font-size:small"> </div><div style="font-family:arial,sans-serif;font-size:small">I'm newbie to cp2k and I'm trying to get performance numbers from cp2k library. According to <a href="https://www.cp2k.org/performance" rel="noopener" style="color:rgb(0,119,204)" target="_blank">https://www.cp2k.org/<wbr>performance</a> page one of the usefull benchmarks for this should be H2O-64.inp, but I'm unalbe to run it even for 128 ranks without some evalation error. <br>I use Intel MPI, cp2k 4.1, and run benchmark like this:<br>mpirun -np 128 ../../../exe/Linux-x86-64-<wbr>intel/cp2k.popt ./H2O-64.inp<br><br>Could you please advice what I'm missing while launching?<br><br><br></div><span style="color:rgb(0,0,0);font-family:Arial,Tahoma,Verdana,sans-serif;font-size:15px">Example output:</span><br style="color:rgb(0,0,0);font-family:Arial,Tahoma,Verdana,sans-serif;font-size:15px"><br style="color:rgb(0,0,0);font-family:Arial,Tahoma,Verdana,sans-serif;font-size:15px"><span style="color:rgb(0,0,0);font-family:Arial,Tahoma,Verdana,sans-serif;font-size:15px">...</span><br style="color:rgb(0,0,0);font-family:Arial,Tahoma,Verdana,sans-serif;font-size:15px"><br style="color:rgb(0,0,0);font-family:Arial,Tahoma,Verdana,sans-serif;font-size:15px"><p style="color:rgb(0,0,0);font-family:Arial,Tahoma,Verdana,sans-serif;font-size:15px">******************************<wbr>******************************<wbr>*******************<br>* ___ *<br>* / \ *<br>* [ABORT] *<br>* \___/ Cholesky decompose failed: the matrix is not positive definite or *<br>* | ill-conditioned. *<br>* O/| *<br>* /| | *<br>* / \ fm/cp_fm_cholesky.F:94 *<br>******************************<wbr>******************************<wbr>*******************</p><p style="color:rgb(0,0,0);font-family:Arial,Tahoma,Verdana,sans-serif;font-size:15px"><br>===== Routine Calling Stack =====</p><p style="color:rgb(0,0,0);font-family:Arial,Tahoma,Verdana,sans-serif;font-size:15px">11 cp_fm_cholesky_decompose<br>10 make_basis_sm<br>9 reorthogonalize_vectors<br>8 wfi_extrapolate<br>7 scf_env_initial_rho_setup<br>6 init_scf_run<br>5 qs_energies<br>4 qs_forces<br>3 velocity_verlet<br>2 qs_mol_dyn_low<br>1 CP2K</p></div><span class="HOEnZb"><font color="#888888">
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</font></span></blockquote></div><br><br clear="all"><br>-- <br><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr">-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-<br> Ari Paavo Seitsonen / <a href="mailto:Ari.P.S...@iki.fi" target="_blank">Ari.P.S...@iki.fi</a> / <a href="http://www.iki.fi/~apsi/" target="_blank">http://www.iki.fi/~apsi/</a><br> Ecole Normale Supérieure (ENS), Département de Chimie, Paris<br> Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935<br></div></div></div></div></div></div>
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