On Wed, Mar 30, 2022, Pedro Miguel Reis Figueiredo wrote:
>
>I am trying to equilibrate a cubic box of toluene, but I am facing some
>troubles.
>
>Then I ran the minimization (min.in [2]) and equilibration (eq.in [3])
Look carefully at the output for the minimization: what was the initial
energy? Did it go down (probably to overall negative values) upon
minimization?
Next, do a *short* equilibration run (say 100 steps, with ntpr=1). Look
at the outputs: were there vlimit or other errors? (Do all of this on a cpu,
not a gpu).
>
>> NSTEP = 95000 TIME(PS) = 190.000 TEMP(K) =********* PRESS = 0.0
>> Etot = ************** EKtot = ************** EPtot = **************
>> BOND = -0.0001 ANGLE = 27449525.5430 DIHED = 1805073.3845
>> 1-4 NB = 0.0000 1-4 EEL = 0.0014 VDWAALS = **************
>> EELEC = -10309.6839 EHBOND = 0.0000 RESTRAINT = 0.0000
By this time, the system is completely destroyed. My biggest suspect is the
toluene force field you are using. Have you minimized a single toluene
molecule with your parameters. If that doesn't show any problems, a careful
examination of the initial steps (as suggested above) may yield some hints as
to what is going wrong.
In general, if you have a multi-step procedure, you should look at the output
files one by one to see if anything seems amiss.
...good luck...dac
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Received on Thu Mar 31 2022 - 05:30:03 PDT
