<div>Dear Mikhail,</div><div><br /></div><div>It is to be expected that both arch files have the -march=native option. My idea is mostly about ensuring that the compilation of the toolchain and CP2K was performed for the correct architecture. The actual values of -march and -mtune are determined by the compiler automatically. What options work in your case depends on your compiler and the CPU. Have you already consulted the manual of your supercomputing center? If it is about fine-tuning, ask your supercomputing center for help or consult the CPU specs and the manual of your compiler or just with leave it like that as the main part of the performance comes from libraries. In case of doubt, you may also check the timing report of CP2K at the very end of the output file or ask here for further help regarding performance tuning (in a different thread as that is feature-dependent).</div><div><br /></div><div>HTH</div><div>Frederick<br /></div><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">Mikhail Povarnitsyn schrieb am Mittwoch, 29. November 2023 um 19:14:25 UTC+1:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Dear Frederick,<br><br>Thank you for this. Following your suggestion, I ran the toolchain job on a node of interest, and upon successful completion, I observed that the 'local.psmp' arch file is identical to one obtained by compilation on the head node. In both cases, the -march=native option is present.<br><br>Did I correctly understand your idea of achieving node-dependent compilation? Where I can find the actual values of -march, -mtune, and other relevant parameters during the toolchain step? <br><br>Best regards, <div>Mikhail<div><br></div></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, November 29, 2023 at 1:05:39 PM UTC+1 Frederick Stein wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<span>Dear Mikhail,<br>
<br>
Did you try to compile the code as part of a job on the given machine? Then, the compiler should be able grep the correct flags.<br>
<br>
Best,<br>
Frederick</span>
<br><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">Mikhail Povarnitsyn schrieb am Mittwoch, 29. November 2023 um 13:00:52 UTC+1:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear Frederick,<br><br>I appreciate your continued assistance. Given that we have a mixture of processor types (Intel Xeon and AMD EPYC), determining the optimal -march and -mtune options (now 'native', by default) is currently not straightforward.<br><br>Best regards,<br><div>Mikhail</div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, November 29, 2023 at 9:52:35 AM UTC+1 Frederick Stein wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>Dear Mikhail,</div><div><br></div><div>I am not quite the expert for these machine-dependent options.
I personally ignore this error message.
Machine-related optimizations dependent on the actual setup (CPU, cross-compilation, ...) and the compiler. If you compile for a supercomputing cluster, it is recommended to make use of the center-provided compiler wrappers as they may have better optimized MPI libraries or setup for their machine. You may check the manual of your compiler for further information on machine-dependent options in case you know the CPU and its instructions set (For Gfortran: <a href="https://gcc.gnu.org/onlinedocs/gcc/x86-Options.html" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=de&q=https://gcc.gnu.org/onlinedocs/gcc/x86-Options.html&source=gmail&ust=1701372131607000&usg=AOvVaw2lsOYZLs41eRXvOwWdFvwt">https://gcc.gnu.org/onlinedocs/gcc/x86-Options.html</a>).</div><div><br></div><div>Maybe, some of the other folks are of better help here.</div><div><br></div><div>Best,</div><div>Frederick<br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">Mikhail Povarnitsyn schrieb am Mittwoch, 29. November 2023 um 00:41:41 UTC+1:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear Frederick,<br><br>I wanted to express my gratitude for your advice on removing -D__MPI_F08; it was immensely helpful.<br><br>Upon comparing the performance of the 'cp2k.popt' code across versions 2023.2, 7.1, and 9.1, I observed a consistent runtime of approximately 25 minutes, with minor variations within a few seconds for all versions. However, in the output of version 2023.2, I noticed a new message:<br><br>*** HINT in environment.F:904 :: The compiler target flags (generic) used *** *** to build this binary cannot exploit all extensions of this CPU model *** *** (x86_avx2). Consider compiler target flags as part of FCFLAGS and *** *** CFLAGS (ARCH file). ***<br><br>I would greatly appreciate your advice on how I can enhance the performance of the parallel version.<br><br>Thank you in advance for your assistance.<br><br>Best regards, Mikhail<div><br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, November 28, 2023 at 9:43:14 PM UTC+1 Frederick Stein wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>Dear Mikhail,</div><div><br></div><div>Can you remove the -D__MPI_F08 and recompile. I think it might be related to an unsufficient support of the mpi_f08 module which CP2K uses by default with OpenMPI and which is not tested with older versions of compiler and library. Alternatively, if you have access to a later version of the library (also with the CP2K Toolchain, add the flags --with-openmpi=install or --with-mpich=install or additionally with --with-gcc=install to install GCC 13).</div><div><br></div><div>Best regards,</div><div>Frederick<br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">Mikhail Povarnitsyn schrieb am Dienstag, 28. November 2023 um 18:45:51 UTC+1:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear Frederick,<div><br></div><div>Thank you very much for the reply!</div><div><br></div><div>1) Yes, I mean OpenMPI 3.1.6.</div><div><br></div><div>2) 'local.psmp' file is attached, hope that is what you asked for.</div><div><br></div><div>3) Yes, I did the command 'source /user/povar/cp2k-2023.2/tools/toolchain/install/setup' after the toolchain.<br></div><div><br></div><div>4) mpifort --version</div>GNU Fortran (GCC) 9.3.0<br>Copyright (C) 2019 Free Software Foundation, Inc.<br>This is free software; see the source for copying conditions. There is NO<br>warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.<div><br></div><div>Best regards,</div><div>Mikhail</div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, November 28, 2023 at 1:08:25 PM UTC+1 Frederick Stein wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>Dear Mikhail,</div><div><br></div><div>I suppose you mean OpenMPI 3.1.6 (MPI is just the standard defining an interface for parallel programming). Could you post your arch file of the parallel build? Did you source the setup file after the toolchain script finished? Could you also post the output of `mpifort --version`?</div><div><br></div><div>Best,</div><div>Frederick<br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">Mikhail Povarnitsyn schrieb am Dienstag, 28. November 2023 um 11:06:14 UTC+1:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><p style="border:0px solid rgb(217,217,227);box-sizing:border-box;margin:1.25em 0px;color:rgb(55,65,81);font-family:Söhne,ui-sans-serif,system-ui,-apple-system,"Segoe UI",Roboto,Ubuntu,Cantarell,"Noto Sans",sans-serif,"Helvetica Neue",Arial,"Apple Color Emoji","Segoe UI Emoji","Segoe UI Symbol","Noto Color Emoji";font-size:16px">Dear Developers and Users,</p><p style="border:0px solid rgb(217,217,227);box-sizing:border-box;margin:1.25em 0px;color:rgb(55,65,81);font-family:Söhne,ui-sans-serif,system-ui,-apple-system,"Segoe UI",Roboto,Ubuntu,Cantarell,"Noto Sans",sans-serif,"Helvetica Neue",Arial,"Apple Color Emoji","Segoe UI Emoji","Segoe UI Symbol","Noto Color Emoji";font-size:16px">I am attempting to install the latest version, 2023.2, using the GNU compiler (gcc 9.3.0) along with MPI 3.1.6. I employed the toolchain script as follows: './install_cp2k_toolchain.sh'.</p><p style="border:0px solid rgb(217,217,227);box-sizing:border-box;margin:1.25em 0px 0px;color:rgb(55,65,81);font-family:Söhne,ui-sans-serif,system-ui,-apple-system,"Segoe UI",Roboto,Ubuntu,Cantarell,"Noto Sans",sans-serif,"Helvetica Neue",Arial,"Apple Color Emoji","Segoe UI Emoji","Segoe UI Symbol","Noto Color Emoji";font-size:16px">The serial version 'ssmp' has been successfully compiled. However, the compilation of the parallel version 'psmp' failed with the following error: </p><div><br></div><div>/user/povar/cp2k-2023.2/exts/dbcsr/src/mpi/dbcsr_mpiwrap.F:106:53:<br><br> 106 | MPI_COMM_TYPE, PARAMETER :: mp_comm_null_handle = MPI_COMM_NULL<br> | 1<br>Error: Parameter ‘mpi_comm_null’ at (1) has not been declared or is a variable, which does not reduce to a constant expression<br>/user/povar/cp2k-2023.2/exts/dbcsr/src/mpi/dbcsr_mpiwrap.F:107:53:<br><br> 107 | MPI_COMM_TYPE, PARAMETER :: mp_comm_self_handle = MPI_COMM_SELF<br> | 1<br>Error: Parameter ‘mpi_comm_self’ at (1) has not been declared or is a variable, which does not reduce to a constant expression<br>/user/povar/cp2k-2023.2/exts/dbcsr/src/mpi/dbcsr_mpiwrap.F:108:54:</div><div><br></div><div> 108 | MPI_COMM_TYPE, PARAMETER :: mp_comm_world_handle = MPI_COMM_WORLD<br></div><div><br></div><div>and other similar errors. </div><div><br></div><div>Could you please help?</div><div><br></div><div>Best regards</div><div>Mikhail</div><div><div><br></div></div></blockquote></div></blockquote></div></blockquote></div></blockquote></div></blockquote></div></blockquote></div></blockquote></div></blockquote></div></blockquote></div>
<p></p>
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