<div dir="ltr">Hi, jhg<div>Thanks for your remind, I notice where the problem occurs.</div><div>Maybe I did not specify the 12 threads, I only tell the cluster to use 12 cores run the job.</div><div>How could I claim that I will use 12 threads to run the job ? In cp2k inputfile ?</div><div> 在 2018年9月14日星期五 UTC+8下午3:28:07，jgh写道：<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi I see in both of your outputs that you are running with 1 MPI process and 36 OpenMP threads GLOBAL| Total number of message passing processes 1 GLOBAL| Number of threads for this process 36 GLOBAL| Total number of message passing processes 1 GLOBAL| Number of threads for this process 36 With this setting you will get identical outputs. I don't see where your claim for 12 threads for the second run is coming from. regards Juerg Hutter -------------------------------------------------------------- Juerg Hutter Phone : ++41 44 635 4491 Institut für Chemie C FAX : ++41 44 635 6838 Universität Zürich E-mail: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="2uWqz5S3BgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">hut...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a href="javascript:" target="_blank" gdf-obfuscated-mailto="2uWqz5S3BgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> wrote: ----- To: "cp2k" <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="2uWqz5S3BgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>> From: "Tianshu Jiang in Beijing" Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="2uWqz5S3BgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> Date: 09/14/2018 03:49AM Subject: [CP2K:10729] Re: How to accelerate the calculation of pdos ? Hi Krack, thanks for your reply. In the attachment, bilayerIso.out is the file output by 1 core and bilayerIsoPara.out is the file output by 12cores. I have no idea where the problem is. 在 2018年9月12日星期三 UTC+8下午7:58:50，Matthias Krack写道： Hi Tianshu Jiang without providing the CP2K output files of your 1-core and 12-cores runs, it is quite unlikely that you will get any reasonable hint from someone in this forum. Matthias On Wednesday, 12 September 2018 04:41:07 UTC+2, Tianshu Jiang in Beijing wrote: Hi everyone in cp2k community, I am using cp2k to calculate the pdos of graphene, but the time spent to completing the calculation when I use 1 core and 12 cores is the same. The version I compile is Linux-x86-64-gfortran, and I use cp2k.psmp to finish the job. But from the *.out file I get that in both situation (1 core and 12 cores), the job finished after half an hour from beginning. My question is how can I accelerate the calculation using parallel computing ? The following is my inputfile. Thanks for your reply ! &GLOBAL PROJECT trilayerABCIso RUN_TYPE ENERGY PRINT_LEVEL MEDIUM &END GLOBAL &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME POTENTIAL &POISSON PERIODIC XYZ &END POISSON &SCF SCF_GUESS ATOMIC EPS_SCF 1.0E-6 MAX_SCF 300 # The following settings help with convergence: ADDED_MOS 100 CHOLESKY INVERSE &SMEAR ON METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE [K] 300 &END SMEAR &DIAGONALIZATION ALGORITHM STANDARD EPS_ADAPT 0.01 &END DIAGONALIZATION &MIXING METHOD BROYDEN_MIXING ALPHA 0.2 BETA 1.5 NBROYDEN 8 &END MIXING &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC &PRINT &PDOS # print all projected DOS available: NLUMO -1 # split the density by quantum number: COMPONENTS &END &E_DENSITY_CUBE ON STRIDE 1 1 1 &END E_DENSITY_CUBE &END PRINT &END DFT &SUBSYS &CELL # create a hexagonal unit cell: ABC [angstrom] 2.4612 2.4612 26.72 ALPHA_BETA_GAMMA 90. 90. 60. SYMMETRY HEXAGONAL PERIODIC XYZ # and replicate this cell (see text): MULTIPLE_UNIT_CELL 6 6 1 &END CELL &TOPOLOGY # also replicate the topology (see text): MULTIPLE_UNIT_CELL 6 6 1 &END TOPOLOGY &COORD SCALED # ABC stacked C 1./3 1./3 0. C 0. 3./3 0. C 1./3 1./3 1./8 C 2./3 2./3 1./8 C 2./3 2./3 2./8 C 3./3 0. 2./8 &END &KIND C ELEMENT C BASIS_SET TZVP-MOLOPT-GTH POTENTIAL GTH-PADE-q4 &END KIND &END SUBSYS &END FORCE_EVAL -- 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 href="javascript:" target="_blank" gdf-obfuscated-mailto="2uWqz5S3BgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp2k+uns...@googlegroups.com</a>. To post to this group, send email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="2uWqz5S3BgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>. Visit this group at <a href="https://groups.google.com/group/cp2k" target="_blank" rel="nofollow" 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" target="_blank" rel="nofollow" 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>. [attachment "bilayerIso.out" removed by Jürg Hutter/at/UZH] [attachment "bilayerIsoPara.out" removed by Jürg Hutter/at/UZH] </blockquote></div></div>