<div dir="ltr">Hi Juerg Hutter, Thanks a lot for the message. It seems out of the ability of our setup. I will try for a smaller system. My system is aqueous solvent of one bio-molecule. The basis sets are aug-TZ. The whole input file is attached. Could you please help to have a look, in case any ill-considered parameters in the file ? Another question, are both the ROMP2 and UMP2 implemented in cp2k? Can I chose ROKS with ROTATION for the system with unpaired electrons? Thanks and best regards, Bin Gu On Friday, July 18, 2014 9:11:36 AM UTC+1, jgh wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi without knowing details about your system and basis sets, I would estimate that you need about 10TB of memory (absolute minimum) for the calculation. For your setup with 128GB/node, it means that below 100 nodes you will not be able to perform the calculation. BTW this would be close to the largest MP2 calculation ever done 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="f0pZwWnmOX0J" 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="f0pZwWnmOX0J" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> wrote: ----- To: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="f0pZwWnmOX0J" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> From: Bin Gu Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="f0pZwWnmOX0J" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> Date: 07/18/2014 12:42AM Subject: [CP2K:5528] The MEMARY consumption of RI_MP2 calculation of periodic system Hi everyone: I am trying MP2 for a condensed system (21^3 AA cell with 1000 C H O atoms) with xyz periodic conditions, on a cluster of 10 nodes with the memory of 128GB/node and 24 processors/node. I set the HF and MP2 section as: &HF FRACTION 1.0 &SCREENING EPS_SCHWARZ 5.0E-10 &END &INTERACTION_POTENTIAL POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 10.0 T_C_G_DATA ../t_c_g.dat &END &MEMORY MAX_MEMORY 750 &END &END &WF_CORRELATION METHOD RI_MP2_GPW MEMORY 1000 # the memory NUMBER_PROC 10 &WFC_GPW CUTOFF 300 REL_CUTOFF 50 EPS_FILTER 1.0E-12 EPS_GRID 1.0E-8 &END &END But the calculation always stopped at the output of: HFX_MEM_INFO| Est. max. program size before HFX [MB's]: 5xx MB with an Error Messages of Out of Memory. For our system, the Memory available for every node is 128G/24=5.3 GB. In this way, it seems the setting of HF : 750Mb, and 1GB for MP2 are reasonable. Is this right? How the memory consumption of MP2 is determined for the MPI implementation? Is NUMBER_PROC 10 relevent ? I set it as the total number of nodes is 10. Thanks very much for any information. Bin Gu -- 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="f0pZwWnmOX0J" 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="f0pZwWnmOX0J" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>. Visit this group at <a href="http://groups.google.com/group/cp2k" target="_blank" onmousedown="this.href='http://groups.google.com/group/cp2k';return true;" onclick="this.href='http://groups.google.com/group/cp2k';return true;">http://groups.google.com/group/cp2k</a>. For more options, visit <a href="https://groups.google.com/d/optout" target="_blank" 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>. </blockquote></div>