<div dir="ltr"><div><div><div>Dear Alfio,<br></div>2) The log.out file was written using the Intel Compilers (MPI and MKL). Please find attached file a new log.out_openmpi, which was built with libxsmm where I show the times that are ridiculous long. When the cp2k version compiled with Intel runs fine, these times are between 6 and 10 seconds, whereas with openmpi they are between 28 and 76 seconds, even if I increase the number of cores.<br><br></div>I also attached my arch file used for openmpi.<br><br></div>Best regards,<br></div><div class="gmail_extra"><br clear="all"><div><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr">- Fernan<br></div></div></div> <br><div class="gmail_quote">On Wed, Mar 21, 2018 at 10:57 AM, Alfio Lazzaro <span dir="ltr"><<a href="mailto:alfio....@gmail.com" target="_blank">alfio....@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear Fernan,<div>we are working on making a list of supported compilers for CP2K (see <a href="https://www.cp2k.org/dev:compiler_support" target="_blank">https://www.cp2k.org/dev:<wbr>compiler_support</a> ).</div><div>Now, I'm confused about your findings:</div><div><br></div><div>1) "CRAY compilers on the UK's ARCHER supercomputer" ==> Do they really compile CP2K with the Cray CCE compiler? This is somehow surprising to me since we found that CCE is broken...</div><div><br></div><div>2) "I have compiled cp2k with gcc and openmpi modules, but my code is much slower than that built with Intel Compilers" ==> This is strange too. I see that you are not using libxsmm, i.e.</div><div><br></div><div><span style="font-family:monospace"><span style="color:rgb(0,0,0)">DBCSR| Multiplication driver <wbr> BLAS</span><br></span></div><div><br></div><div>Libxsmm will give a much better performance. Where is BLAS coming from? MKL for GCC and Intel compilations? Could you elaborate a bit more on this comparison?</div><div><br></div><div>3) Before any production run, it would be a good idea to test the CP2K installation. Have you executed the regtests? (<a href="https://www.cp2k.org/dev:regtesting" target="_blank">https://www.cp2k.<wbr>org/dev:regtesting</a> )</div><div><br></div><div>Best regards,</div><div><br></div><div>Alfio</div><div><div class="h5"><div><br><br>Il giorno mercoledì 21 marzo 2018 03:31:29 UTC+1, Wei Lai ha scritto:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Were you using Intel compilers with OpenMPI or MVAPICH? I had the same issue. Switching to Intel MPI solved the problem.<div><br></div><div>Wei<br><br>On Monday, March 19, 2018 at 2:35:35 PM UTC-4, Fernan Saiz wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear All,<br>I have been experiencing a problem with cp2k for large systems of around 1,000 atoms, in which this code prints no data at the beginning of SCF cycle as shown in the attached file log.out. I am using a cp2k version compiled with Intel compilers 2017 at my institution's HPC systems. It is strange to me that sometimes cp2k runs fine with a different set of nuclei positions while keeping untouched the rest of the parameters. However, I need to restart my run (see ape-water.inp) to continue with the NVT simulation for several ps. It also strikes me that I have never faced this problem when using a version built with CRAY compilers on the UK's ARCHER supercomputer. As an alternative, I have compiled cp2k with gcc and openmpi modules (I received your helped in this forum a few days ago for this compilation), but my code is much slower than that built with Intel Compilers, which makes it not suitable for my purposes. I have also played with the OpenMP vs MPI load in the PBS file, but I got no luck. Therefore, I would really appreciate some advice on how to correct this problem, if possible.<br><br>Best regards,<br> - Fernan Saiz, PhD<br>Department of Chemistry<br>Imperial College London<br></div></blockquote></div></div></blockquote></div></div></div></div><div class="HOEnZb"><div class="h5"> <p></p> -- <br> You received this message because you are subscribed to a topic in the Google Groups "cp2k" group.<br> To unsubscribe from this topic, visit <a href="https://groups.google.com/d/topic/cp2k/XzwfDfJtW08/unsubscribe" target="_blank">https://groups.google.com/d/<wbr>topic/cp2k/XzwfDfJtW08/<wbr>unsubscribe</a>.<br> To unsubscribe from this group and all its topics, send an email to <a href="mailto:cp2k+uns...@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.<wbr>com</a>.<br> To post to this group, send email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br> Visit this group at <a href="https://groups.google.com/group/cp2k" target="_blank">https://groups.google.com/<wbr>group/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/d/optout" target="_blank">https://groups.google.com/d/<wbr>optout</a>.<br> </div></div></blockquote></div><br></div>