<table cellspacing='0' cellpadding='0' border='0' ><tr><td valign='top' style='font: inherit;'>Yes. The system is a methane molecule with 30 waters (from spc). There are about 95 atoms. The QM subsystem is the methane. The GROMACS version is 3.3.1 and it was instaled (in single precision) in an AMD Athlon64 with Fedora Core 5 and 1.5 Gb RAM.<br>The options in .mpd file are:<br><br>QMMM = yes<br>QMMM-grps = ME<br>QMMMscheme = normal<br>QMmethod = RHF<br>QMbasis = STO-3G<br>QMcharge = 0<br><br>Thanks,<br>Alcides<br><br><br><br>--- El <b>jue 3-jul-08, ggroenh <i><ggroenh@gwdg.de></i></b> escribió:<br><blockquote style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;">De: ggroenh <ggroenh@gwdg.de><br>Asunto: [gmx-users] Re: QMMM memory problem<br>Para:
gmx-users@gromacs.org<br>Fecha: jueves, 3 de julio de 2008, 4:19 pm<br><br><pre>Could you privide more specific info about what system you ran, which <br>gromacs version, and how gromacs was configured?<br><br>Gerrit<br><br>><br>><br>> Hello all:<br>> I'm tryng to perform a QM/MM simulation and the following error <br>> arises inmediatly:<br>><br>> "<br>> number of CPUs for gaussian = 1<br>> memory for gaussian = 50000000<br>> accuracy in l510 = 8<br>> NOT using cp-mcscf in l1003<br>> Level of SA at start = 0<br>> Segmentation fault<br>><br>> "<br>><br>> I understand that this is an insufficient memory problem. Is there <br>> any solution for this?<br>> Thank you all<br>> alcides<br>><br>><br>><br>> <br>> __________________________________________________________________________<br>_______________________________________________<br>gmx-users mailing list
gmx-users@gromacs.org<br>http://www.gromacs.org/mailman/listinfo/gmx-users<br>Please search the archive at http://www.gromacs.org/search before posting!<br>Please don't post (un)subscribe requests to the list. Use the <br>www interface or send it to gmx-users-request@gromacs.org.<br>Can't post? Read http://www.gromacs.org/mailing_lists/users.php</pre></blockquote></td></tr></table><br>
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