People tried to help the last time you posted this, but I don't see where
you responded with the info that was requested, or where you checked their
suggestions
On Sat, May 2, 2020, 6:12 AM Sunita Patel <sunita.patel.cbs.ac.in> wrote:
> Dear Amber users,
>
> I am still facing the problem during NPT equilibration. Around 5500 steps,
> the simulation is stopping without any error. I checked it 3 to 4 times.
> For test purpose, I ran NVT with force constant 10 (200 ps) and then with
> 1 (200 ps) and then without restraint for 1 ns. During the long
> unrestrain NVT, the job ran smoothly. As soon as I started NPT, the job
> halted. For a totally different system also the simulation halted during
> NPT but not during NVT.
>
> Since there is no error message I am not able to figure out where is the
> problem.
>
> Your suggestion will be appreciated.
>
> Sincerely,
> Sunita
>
> NPT command:
> sander.MPI -O -i eq_npt.in -o eq_npt.out -p GSC_D26G_solion.prmtop -c
> eq_nvt_norst.rst -r eq_npt.rst -x eq_npt.mdcrd -inf eq_npt.info
>
> Pls have a look on my pr_npt.in file.
> ============pr_npt.in=============
> Equilibration NPT without restraints 200ps
> &cntrl
> imin = 0, irest = 1, ntx = 5,
> ntb = 2, pres0 = 1.0, ntp = 1,
> taup = 2.0,
> cut = 10.0, ntr = 0,
> ntc = 2, ntf = 2, ig = -1,
> tempi = 300.0, temp0 = 300.0,
> ntt = 3, gamma_ln = 1.0,
> nstlim = 100000, dt = 0.002,
> ntpr = 100, ntwx = 100, ntwr = 1000
> /
> &ewald
> order=4,
> /
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Received on Sat May 02 2020 - 04:00:02 PDT
