It is possible that the system is unstable/exploding due atoms being too close to each other in the initial system.
Andreas -----Original Message----- From: [email protected] [mailto:[email protected]] On Behalf Of Gavin Melaugh Sent: 21 March 2012 15:45 To: Discussion list for GROMACS users Subject: [gmx-users] fatal error Hi all I am trying to relax the density of an alcohol system that I have just set up, but after a certain period of time I get the following error Fatal error: The X-size of the box (6.800588) times the triclinic skew factor (1.000000) is smaller than the number of DD cells (4) times the smallest allowed cell size (1.700000) I have never had this error before when I ran simulations on much more processors for the alkane analogues of the alcohol. What is the source of this error ? Cheers Gavin -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/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/Support/Mailing_Lists -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/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/Support/Mailing_Lists
