Check this page for clarification
http://www.gromacs.org/Documentation/Errors#X_particles_communicated_to_PME_node_Y_are_more_than_a_cell_length_out_of_the_domain_decomposition_cell_of_their_charge_group I guess this issue was also addressed before : http://lists.gromacs.org/pipermail/gmx-users/2011-February/058868.html Cheers, EB From: [email protected] [mailto:[email protected]] On Behalf Of Seera Suryanarayana Sent: Tuesday, 19 June 2012 4:50 PM To: [email protected] Subject: [gmx-users] Regarding error. Dear all gromacs users, While i am running the commond "mdrun -deffnm nvt" i am getting the following error. Fatal error: 1 particles communicated to PME node 1 are more than 2/3 times the cut-off out of the domain decomposition cell of their charge group in dimension x. This usually means that your system is not well equilibrated. Kindly tell me how to over come this error. Suryanarayana Seera, JRF, India.
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