Dear all, I've been having some very sporadic problems with minimization (that is, only on some of the many systems I minimize). In some cases, during steepest descent minimization (following L-BFGS, which essentially ends immediately for the system in question), minimization runs for about 10 steps, and then I get an error about a water molecule that couldn't be settled, followed by the following:
Range checking error: Explanation: During neighborsearching, we assign each particle to a grid based on its coordinates. If your system contains collisions or parameter errors that give particles very high velocities you might end up with some coordinates being +-Infinity or NaN (not-a-number). Obviously, we cannot put these on a grid, so this is usually where we detect those errors. Make sure your system is properly energy-minimized and that the potential energy seems reasonable before trying again. Variable ci has value -2147483648. It should have been within [ 0 .. 1521 ] Please report this to the mailing list (gmx-users@gromacs.org) Strangely enough, if I switch ns_type from grid to simple, everything seems to work fine. Does anyone have any idea why this might be? Is there some reason ns_type=grid shouldn't work right for minimization? Or is there a bug? (I can submit a bugzilla with input files and so on, but first I wanted to make sure I'm not doing something stupid). Thanks, David _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users 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
