Dear Gromacs Users, After my energy minimization I got the following info. I would like to know does it mean. I came to know that my em process is not perfect. Kindly tell me how resolve this problem.
Energy minimization has stopped, but the forces have not converged to the requested precision Fmax < 1000 (which may not be possible for your system). It stopped because the algorithm tried to make a new step whose size was too small, or there was no change in the energy since last step. Either way, we regard the minimization as converged to within the available machine precision, given your starting configuration and EM parameters. Double precision normally gives you higher accuracy, but this is often not needed for preparing to run molecular dynamics. You might need to increase your constraint accuracy, or turn off constraints altogether (set constraints = none in mdp file) writing lowest energy coordinates. Steepest Descents converged to machine precision in 2297 steps, but did not reach the requested Fmax < 1000. Potential Energy = -1.8318672e+07 Maximum force = 2.9344773e+03 on atom 213 Norm of force = 8.8386917e+00 NOTE: The GPU has >20% more load than the CPU. This imbalance causes performance loss, consider using a shorter cut-off and a finer PME grid. NOTE: 15 % of the run time was spent in pair search, you might want to increase nstlist (this has no effect on accuracy) gcq#384: "I do not believe continuum electrostatics" (Arieh Warshel, Nobel lecture 2013) Thanks in Advance Surya Graduate student India. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.