Dear GMXers, I had built my molecular topology "by hand" an when I was minimisate the energy of my system gromacs 3.3.1 give this error message:
"Steepest Descents: Tolerance (Fmax) = 1.00000e+01 Number of steps = 10000 Step= 0, Dmax= 1.0e-02 nm, Epot= -6.12087e+04 Fmax= 1.82761e+04, atom= 6018 ------------------------------------------------------- Program mdrun_331, VERSION 3.3.1 Source code file: nsgrid.c, line: 226 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 .. 384 ] Please report this to the mailing list ([email protected]) -------------------------------------------------------" I saw at ancient mailing lists and I am not using more than one processors -like the persons who asked before about this theme!- and I wonder if it is a bug of grompp-331, is not? Another important point is I had tried to include in genbox the option -ci "my molecule".gro and -cp "box_data_from_editconf".gro and the error remains. The problem persists and I not know how I can solve this. Can anyone helps me about this problem? Sincerely, Samuel Pita. "Do not wear yourself out to get rich;do not trust your own cleverness. Cast but a glance at riches, and they are gone, for they will surely sprout wings and fly off to the sky like an eagle."(Proverbs23:4-5) ============================================ _______________________________________________ gmx-users mailing list [email protected] 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
