Hi I am testing a fresh gmx3.3 installation on a new dual opteron cluster running redhat linux.
Did the standard pdb2gmx -> energy minimization -> position restrained (PR) MD and everything was fine. But next when I did grompp for production run, got the following: " ------------------------------------------------------- Program grompp_d, VERSION 3.3 Source code file: smalloc.c, line: 113 Fatal error: calloc for pairs->param (nelem=664225, elsize=152, file topio.c, line 125) ------------------------------------------------------- "Is This the Right Room for an Argument ?" (Monty Python) : Cannot allocate memory " To trouble shoot I tried repeating the successful PR run and strangely enough got the same error with grompp. Suddenly grompp broke down or something went wrong with the cluster here. I am clueless. Looking fwd to some pointers .. Regards Sandeep --- Graduate Student Gilson Laboratory Center for Advanced Research in Biotechnology University of Maryland Biotechnology Institute 9600 Gudelsky Drive Rockville, MD 20850 www.chemicalphysics.umd.edu/~ssomani _______________________________________________ gmx-users mailing list [email protected] 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
