<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;">Hello,<br><br>In previous versions I do not get that error. My potential uses tables for non bonded intermolecular interactions. In gromacs-4.0 I get the following:<br><br>WARNING: For the 1131 non-zero entries for table 1 in table_CGAC_CGCNZ.xvg the forces deviate on average 222% from minus the <br>numerical derivative of the potential<br><br>and in the end:<br><br>NOTE: Turning on dynamic load balancing<br><br><br>Step 8:<br>The charge group starting at atom 930 moved than the distance allowed by the domain decomposition (0.932308) in direction X<br>distance out of cell -34873385.214308<br>Old coordinates: 2.590 3.591 2.789<br>New coordinates: -34873382.919 0.319 1.806<br>Old cell boundaries in direction X: 2.298 3.455<br>New cell
boundaries in direction X: 2.295 3.454<br><br>-------------------------------------------------------<br>Program mdrun, VERSION 4.0<br>Source code file: domdec.c, line: 3440<br><br>Fatal error:<br>A charge group moved too far between two domain decomposition steps<br>This usually means that your system is not well equilibrated<br><br>Is this something I'm doing wrong or a bug?<br><br>Thank you,<br>Nikos<br></td></tr></table><br>