<html><head></head><body><div style="color:#000; background-color:#fff; font-family:verdana, helvetica, sans-serif;font-size:13px"><div id="yui_3_16_0_ym19_1_1485314484502_10358"><span id="yui_3_16_0_ym19_1_1485314484502_10690">Dear Molpro users,</span></div><div id="yui_3_16_0_ym19_1_1485314484502_10358"><span><br></span></div><div id="yui_3_16_0_ym19_1_1485314484502_10358"><span id="yui_3_16_0_ym19_1_1485314484502_10691">Here is some additional information about my question.</span></div><div id="yui_3_16_0_ym19_1_1485314484502_10358"><span id="yui_3_16_0_ym19_1_1485314484502_18258">program version: molpro2012.1</span></div><div id="yui_3_16_0_ym19_1_1485314484502_10358"><span><br></span></div><div id="yui_3_16_0_ym19_1_1485314484502_12641" dir="ltr">When I increase the memory=900 MW in input, then it shut down at</div><div id="yui_3_16_0_ym19_1_1485314484502_12642">----------------------</div><div id="yui_3_16_0_ym19_1_1485314484502_12643"> Number of core orbitals: 24 ( 24 )</div><div id="yui_3_16_0_ym19_1_1485314484502_12644"> Number of closed-shell orbitals: 57 ( 57 )</div><div id="yui_3_16_0_ym19_1_1485314484502_12645"> Number of active orbitals: 10 ( 10 )</div><div id="yui_3_16_0_ym19_1_1485314484502_12646"> Number of external orbitals: 293 ( 293 )</div><div id="yui_3_16_0_ym19_1_1485314484502_12647"><br id="yui_3_16_0_ym19_1_1485314484502_12648"></div><div id="yui_3_16_0_ym19_1_1485314484502_12649"> Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL</div><div id="yui_3_16_0_ym19_1_1485314484502_12650">----------------------</div><div dir="ltr" id="yui_3_16_0_ym19_1_1485314484502_12651">It is shown before listing "Energy denominators".</div><div dir="ltr" id="yui_3_16_0_ym19_1_1485314484502_12651"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1485314484502_12651">Moreover, an error listed in another output file is: </div><div dir="ltr" id="yui_3_16_0_ym19_1_1485314484502_12651"><div dir="ltr" id="yui_3_16_0_ym19_1_1485314484502_14620">Segmentation Violation error, status=: 11</div><div dir="ltr" id="yui_3_16_0_ym19_1_1485314484502_14621">(rank:2 hostname:XXX.cluster.XXX.tw pid:36876):ARMCI DASSERT fail. src/common/signaltrap.c:SigSegvHandler():315 cond:0</div><div dir="ltr" id="yui_3_16_0_ym19_1_1485314484502_14621"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1485314484502_14621"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1485314484502_14621">The memory of the cluster is 256GB.</div><div dir="ltr" id="yui_3_16_0_ym19_1_1485314484502_14621"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1485314484502_14621"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1485314484502_14621">Hope anyone can give me any comments!</div><div dir="ltr" id="yui_3_16_0_ym19_1_1485314484502_14621">Thank you.</div><div dir="ltr" id="yui_3_16_0_ym19_1_1485314484502_14621"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1485314484502_14621">Sincerely,</div></div><div></div><div id="yui_3_16_0_ym19_1_1485314484502_10410"> </div><div class="signature" id="yui_3_16_0_ym19_1_1485314484502_10412"><div id="yui_3_16_0_ym19_1_1485314484502_10411">Cherry, Chun-Jui Tan<br>Ph.D. Candidate<br></div><div id="yui_3_16_0_ym19_1_1485314484502_10413">Department of Chemistry,<br>National Central University,<br>Jhong-Li, Taiwan 32001, ROC.<br></div><div id="yui_3_16_0_ym19_1_1485314484502_10413"><br></div><div></div></div> <div class="qtdSeparateBR" id="yui_3_16_0_ym19_1_1485314484502_10432"><br><br></div><div class="yahoo_quoted" id="yui_3_16_0_ym19_1_1485314484502_10435" style="display: block;"> <div style="font-family: verdana, helvetica, sans-serif; font-size: 13px;" id="yui_3_16_0_ym19_1_1485314484502_10434"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 16px;" id="yui_3_16_0_ym19_1_1485314484502_10433"> <div dir="ltr" id="yui_3_16_0_ym19_1_1485314484502_10440"><font size="2" face="Arial" id="yui_3_16_0_ym19_1_1485314484502_10439"> 貓... <cherry4022@yahoo.com.tw> 於 2017/1/25 (週三) 8:32 AM 寫道﹕<br></font></div> <br><br> <div class="y_msg_container" id="yui_3_16_0_ym19_1_1485314484502_10438"><div id="yiv8554835392"><div id="yui_3_16_0_ym19_1_1485314484502_10437"><div style="color:#000;background-color:#fff;font-family:verdana, helvetica, sans-serif;font-size:13px;" id="yui_3_16_0_ym19_1_1485314484502_10436"><div id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_10984">Dear Molpro users,</div><div id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_10985"> </div><div id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_10986">I'm running the CASPT2 calculation with active space (10,10).</div><div id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_10987">The number of electrons of my studied molecule is 172.</div><div id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_10988"><br id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_10989"></div><div id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_10990">If I set memory=512 or 700 MW in input file, it will list "insufficient memory" information at the end of the output file.</div><div id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_10991">----------------------</div><div id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_10992"> Energy contribution and norm by symmetry for space I1</div><div id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_10993"> ISymI= 1 -0.00503 0.01144</div><div id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_10994"><br id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_10995"></div><div id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_10996"> Diagonal Coupling coefficients finished. Storage:91338062 words, CPU-Time: 1395.20 seconds.</div><div id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_10997"> Energy denominators for pairs finished in 0 passes. Storage: 4481213 words, CPU-time: 6.39 seconds.</div><div id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_10998"> insufficient memory available - require 381135279 have</div><div id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_10999"> 381132169</div><div id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_11000"> the request was for real words</div><div id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_11001">----------------------</div><div id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_11002"><br id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_11003"></div><div id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_11004"><br id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_11005"></div><div id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_11006">However, when I increase the memory setup in input, then it always shut down at</div><div id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_11007">----------------------</div><div id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_11008"> Number of core orbitals: 24 ( 24 )</div><div id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_11009"> Number of closed-shell orbitals: 57 ( 57 )</div><div id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_11010"> Number of active orbitals: 10 ( 10 )</div><div id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_11011"> Number of external orbitals: 293 ( 293 )</div><div id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_11012"><br id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_11013"></div><div id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_11014"> Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL</div><div id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_11015">----------------------</div><div id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_11016">Where it is shown before listing "Energy denominators".</div><div id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_11017"><br id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_11018"></div><div id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_11019">Does anyone know how to solve this problem?</div><div id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_11020">Any comments are welcome!</div><div id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_11021"><br id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_11022"></div><div id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_11023">Thank you.</div><div id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_11023"><br></div><div id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_11097">Cherry, Chun-Jui Tan<br id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_11098">Ph.D. Candidate<br id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_11099"></div><div dir="ltr" id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_11100">Department of Chemistry,<br id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_11101">National Central University,<br id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_11102">Jhong-Li, Taiwan 32001, ROC.<br id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_11104"></div><div dir="ltr" id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_11100"><br></div><div id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_11028"><br id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_11029"></div><div id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_11030" dir="ltr">----------The setup of my input file is shown below: ----------</div><div id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_11031"><br id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_11032"></div><div id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_11033">memory,512,m</div><div id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_11034">file,2,ome_cas10_sa3-w-s1_pt2-2.wfu</div><div id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_11035">symmetry,nosym</div><div id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_11036"><br id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_11037"></div><div id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_11038">basis=6-31G*</div><div id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_11039"><br id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_11040"></div><div id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_11041">{casscf</div><div id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_11042">closed,81</div><div id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_11043">occ,91</div><div id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_11044">wf,172,1,0</div><div id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_11045">state,3</div><div id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_11046">WEIGHT,0.0,0.5,0.5</div><div id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_11047">MAXITER,40</div><div id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_11048">iprint,micro,civector</div><div id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_11049">CPMCSCF,GRAD,2.1</div><div id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_11050">}</div><div id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_11051"><br id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_11052"></div><div id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_11053">{rs2c,MIX=3,root=2,SHIFT=0.2</div><div id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_11054"> state,3</div><div id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_11055"> WEIGHT,0.0,0.5,0.5}</div><div id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_11056"><br id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_11057"></div><div id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_11058"><br id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_11059"></div><div id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_11060">I also tried:</div><div id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_11061">{rs2c,MIX=2,root=2,SHIFT=0.2</div><div id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_11062"> state,2</div><div id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_10858"></div><div dir="ltr" id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_11063"> WEIGHT,0.0,1.0}</div><div></div><div id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_10859"><br></div><div class="yiv8554835392signature" id="yiv8554835392yui_3_16_0_ym19_1_1485302762056_10861"><div></div></div></div></div></div><br><br></div> </div> </div> </div></div></body></html>