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. > ------------------------------------------------------- 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 _______________________________________________ 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
