[gmx-users] fatal error
a.kukol at herts.ac.uk
Wed Mar 21 17:12:17 CET 2012
It is possible that the system is unstable/exploding due atoms being too close to each other in the initial system.
From: gmx-users-bounces at gromacs.org [mailto:gmx-users-bounces at gromacs.org] On Behalf Of Gavin Melaugh
Sent: 21 March 2012 15:45
To: Discussion list for GROMACS users
Subject: [gmx-users] fatal error
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
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 ?
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