[gmx-users] Printing energies at every step of energy minimization

[Wahl, David M]

Hello,


I am working on parameterizing a small molecule using GROMACS and am having issues during energy minimization.  I want the program to output the potential energy at every step, except it only prints at the initial step. The program shows that it takes another 7 steps, although it does not print any additional energies, as seen below:


Steepest Descents:

   Tolerance (Fmax)   =  1.00000e+01

   Number of steps    =       500000


           Step           Time

              0        0.00000


   Energies (kJ/mol)

           Bond          Angle    Proper Dih.  Improper Dih.          LJ-14

    1.13615e+00    7.60033e+00    9.76498e+00    1.07286e-02    2.59349e+01

     Coulomb-14        LJ (SR)   Coulomb (SR)     Dih. Rest.      Potential

   -1.42676e+03   -2.64334e+00    4.22198e+02    2.83276e-03   -9.62758e+02

 Pressure (bar)

    0.00000e+00


           Step           Time

              1        1.00000


           Step           Time

              2        2.00000


           Step           Time

              3        3.00000


           Step           Time

              4        4.00000


           Step           Time

              5        5.00000


           Step           Time

              6        6.00000


           Step           Time


              7        7.00000



I have also tried changing nstlog, nstcalcenergy, and nstenergy all to 1 in the mdp file, although this yielded the same result as above.  Running mdrun verbose with the -v flag did not change anything either. I understand that they may not be printing because the energies are relatively close, but we still would like it to print all of the energies regardless of how small the differences.



Any insight/recommendations would be greatly appreciated!


David Wahl