I wanted to optimize potential energy of a molecule using Gromacs software (v. 5.0.4, single precision). I was really surprised when I discovered that after running Conjugate Gradients integrator, the final potential energy was greater than the starting one. Does anyone know what can be a reason of that?
Perhaps I don't understand what is optimized because potential energy went down and up during simulation.
Fragment of logs:
Step 0, Epot=4.840216e+06, Fnorm=2.899e+05, Fmax=4.849e+07 (atom 672) .... Step 56, Epot=8.949906e+03, Fnorm=2.368e+03, Fmax=4.351e+05 (atom 783) ... Step 244, Epot=8.550481e+07, Fnorm=2.406e+05, Fmax=4.658e+07 (atom 54660) Energy minimization has stopped, but the forces have not converged to the requested precision Fmax < 10 (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. Polak-Ribiere Conjugate Gradients converged to machine precision in 244 steps, but did not reach the requested Fmax < 10. Potential Energy = 8.5504808e+07 Maximum force = 4.6581140e+07 on atom 54660 Norm of force = 2.4062566e+05