By the way, line 75 in fftgrid.c should read: gmx_fatal(FARGS,"Failed to allocate %u bytes of aligned memory.",size+32);
(removed d in 'allocated' and fixed %u format specifier) Best, Jerome On Tuesday 01 August 2006 11:10, PAUL NEWMAN wrote: > PAUL NEWMAN wrote: > > Dear all: > > I made a simulation about a polyelectrolyte with some ions, it runs ok > > when I use cut-off for both Wdv and Coulomb. However I get the following > > error when I change it to PME. I attache my mdp file . Could someone > > help me to find what it's wrong in my file?. Thanks in advance. > > ------------------------------------------------------- > > Program mdrun, VERSION 3.3.1 > > Source code file: fftgrid.c, line: 75 > > > > Fatal error: > > Failed to allocated u bytes of aligned memory. > > ------------------------------------------------------- > > CARSTEN wrote: > >How big is your system (number of atoms)? Seems there is not enough > >memory to initialise the pme grid. On how many CPUs and on how many > >nodes do you run? > >Carsten > > Thanks Carsten for replying so fast. In my simulation I consider a single > polyelectrolyte chain consisting of 50 charged beads of valency -1 with 50 > oppositely charged counterions of same valency so my system is 100 atoms. > My box simulation is 400 nm x 400 nm x 400 nm and the polyelectrolyte > length is 100 nm. I'm runnig in a single processor. I think my system is > small, isn't it? > I can send you all my files if you want. Any suggestion would be highly > appreciated and thanks in advance. > > Cheers, > > Paul > National Tsing Hua University (清�大�) > > ��你的�忙 > I appreciate your help. Thanks! > Os agradezco la ayuda. Gracias! _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
