<div dir="ltr"><div><div><div><div><div><div><div><div>Dear Molpro<br><br></div>I am having some problems with SAPT(DFT) calculations in large systems using the new DFSAPT module in Molpro15.<br><br></div>I have been able to run a job with 2328 basis functions and 168 electrons without problem, just asking for MEMORY,600,M.<br><br></div>However,
when I increase the size of the system to 2372 basis functions and 198
electrons the job always stops with a segmentation fault message, just
before ending the calculation of exch-dispersion contribution. I have
increased the memory to MEMORY,1200,M and even to MEMORY,7000,M with no
result.<br></div>In all cases the program stops before ending the Exch-disp calculation:<br><br> E(2)exch-disp<br> =============<br> (ia|jb).Sib/Sja...           <wbr>               CPU time:  107.51<br> (P|ia).SSi transformed integrals...         CPU time:  490.12<br> (P|jb).SSj transformed integrals...         CPU time:  323.79<br> (P|ia).Sij transformed integrals...         CPU time:  436.02<br> (P|jb).Sji transformed integrals...         CPU time:  452.26<br> done:    2.74%   CPU time: 1692.69<br> done:    5.48%   CPU time: 1619.34<br> done:    8.22%   CPU time: 1626.85<br> done:   10.96%   CPU time: 1574.67<br> done:   13.70%   CPU time: 1584.20<br> done:   16.44%   CPU time: 1433.22<br> done:   19.18%   CPU time: 1337.00<br> done:   21.92%   CPU time: 1284.13<br> done:   24.66%   CPU time: 1530.77<br> done:   27.40%   CPU time: 1619.63<br> done:   30.14%   CPU time: 1577.61<br> done:   32.88%   CPU time: 1620.97<br> done:   35.62%   CPU time: 1580.66<br> done:   38.36%   CPU time: 1615.58<br> done:   41.10%   CPU time: 1563.07<br> done:   43.84%   CPU time: 1582.54<br> done:   46.58%   CPU time: 1400.51<br> done:   49.32%   CPU time: 1306.42<br> done:   52.05%   CPU time: 1561.26<br> done:   54.79%   CPU time: 1538.78<br> done:   57.53%   CPU time: 1567.66<br> done:   60.27%   CPU time: 1296.91<br> done:   63.01%   CPU time: 1271.76<br> done:   65.75%   CPU time: 1273.03<br> done:   68.49%   CPU time: 1272.98<br> done:   71.23%   CPU time: 1276.71<br> done:   73.97%   CPU time: 1277.00<br> done:   76.71%   CPU time: 1277.53<br> done:   79.45%   CPU time: 1278.63<br> done:   82.19%   CPU time: 1270.43<br> done:   84.93%   CPU time: 1214.99<br> done:   87.67%   CPU time: 1215.03<br> done:   90.41%   CPU time: 1217.58<br> done:   93.15%   CPU time: 1214.26<br> done:   95.89%   CPU time: 1216.07<br> done:   98.63%   CPU time: 1215.97<br><br><br></div>I
have seen in JCP 141, 094107 (2014), that much larger calculations can
be carried out, so maybe I am misinterpreting something. <br><br></div>This is my input file:<br><br><br>MEMORY,1200,M<br>gdirect; gthresh,THROVL=1.e-9<br>angstrom<br>geomtyp=xyz<br>symmetry,nosym orient,noorient<br>geometry={<br>include, <a href="http://ghexa-hexa.xyz" target="_blank">ghexa-hexa.xyz</a><br>}<br><br><br>basis={<br>set,orbital; default,vtz<br>set,jkfit;Â Â default,vtz/jkfit<br>set,mp2fit;Â default,vtz/mp2fit<br>set,dflhf;Â Â default,vtz/jkfit<br>}<br><br><br>!=============================<wbr>==============================<wbr>=====<br>ca=2101.2; cb=2102.2<br>oldnorm=1<br>ipghexa=0.30481511<br>iphexa=0.21937674<br>hoghexa=-0.263564<br>hohexa=-0.177575<br>deltaA=ipghexa+hoghexa<br>deltaB=iphexa+hohexa<br>!=============================<wbr>==============================<wbr>=====<br><br>dummy,69,70,71,72,73,74,75,76,<wbr>77,78,79,80,81,82,83,84,85,86,<wbr>87,88,89,90,91,92,93,94,95,96,<wbr>97,98,99,100,101,102,103,104,<wbr>105,106,107,108,109,110<br>{df-ks,lhf,pbex,pbec,basis=<wbr>jkfit; dftfac,0.25,0.75,1.0; asymp,deltaA; save,$ca; start,atdens}<br>monomerA,orb=$ca,core=26<br><br>dummy,1,2,3,4,5,6,7,8,9,10,11,<wbr>12,13,14,15,16,17,18,19,20,21,<wbr>22,23,24,25,26,27,28,29,30,31,<wbr>32,33,34,35,36,37,38,39,40,41,<wbr>42,43,44,45,46,47,48,49,50,51,<wbr>52,53,54,55,56,57,58,59,60,61,<wbr>62,63,64,65,66,67,68<br>{df-ks,lhf,pbex,pbec,basis=<wbr>jkfit; dftfac,0.25,0.75,1.0; asymp,deltaB; save,$cb; start,atdens}<br>monomerB,orb=$cb,core=26<br><br>{dfsapt,all=1,auxbas='mp2fit',<wbr>fcoul=1.0,fxc=1.0,fxcfit=1,<wbr>fxcsing=1,t678=3}<br><br><br></div>Thanks,<br></div>Quique<br clear="all"><br>-- <br><div class="gmail_signature" data-smartmail="gmail_signature">Enrique M. Cabaleiro Lago<br>Departamento de QuÃmica FÃsica<br>Facultad de Ciencias-Lugo<br>Universidad de Santiago de Compostela<br>Tel: 982295800 Ext. 24129<br>Fax: 982285872<br>e-mail: <a href="mailto:caba.lago@usc.es" target="_blank">caba.lago@usc.es</a><br></div></div>