Hi, I calculate the diffusion constants via Green-Kubo relation for a system of 216 molecules (5 sites in each). The velocities are saved every 0.005 ps and the total trajectory is 1000 ps long. Then applying g_velacc -nonormalize -mol -n index.ndx -acflen 1001 The process starts and after some time is killed:
trn version: GMX_trn_file (single precision) Reading frame 165000 time 825.000 Killed If one gives a less part of the trajectory: 'g_velacc -nonormalize -mol -n index.ndx -acflen 1001 -b 300 -e 600' the calculation is OK. Low memory or what? It doesn't look so according to the task manager. Has anybody experienced the same problem? Any tricks to overcome it? Found on version 3.3.1. Thanks. -- Vitaly V. Chaban School of Chemistry National University of Kharkiv Svoboda sq., 4, Kharkiv 61077, Ukraine email: [EMAIL PROTECTED] skype: vvchaban _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! 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
