On Mon, Feb 13, 2012, leila karami wrote:
>
> I tried with icfe=0
>
> input file:
>
> free_1_eq_v1
> &cntrl
> imin = 0, ntx = 1, irest = 0,
> ntpr = 2500, ntwr = 2500, ntwx = 0,
> ntf = 2, ntc = 2,
> ntb = 2, cut = 10.0,
> nstlim = 250000, dt = 0.002,
> temp0 = 300.0, ntt = 3, gamma_ln = 5,
> ntp = 1, pres0 = 1.0, taup = 0.2,
> /
>
>
> Again, the job stopped, in NSTEP = 1.
Assuming (although I'm not sure you have really stated this in any email)
that the serial and parallel tests run OK:
You need to make as *simple as possible* a run with your system. Serial job
only, icfe=0, nstlim=10, ntpr=1 (this is important!), ntb=1, ntp=0. You
should probably try imin=1 instead of 0. Don't use any queuing system; take
care that you are not losing any error messages. The idea is to get *some*
job (any job) to run with your prmtop and inpcrd files. Then you can slowly
increase the complexity.
If you still can't figure anything out, please post the prmtop and inpcrd
files.
...dac
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Received on Mon Feb 13 2012 - 11:30:02 PST
