On Tue, May 17, 2016, Thomas Pochapsky wrote:
> *Tail:*
>
> 0.0313899 -0.3047670 -0.1482668 -0.1407586 -0.4972181 -0.5943622
> -2.0873540 -0.3791400 -1.0060945 0.2455087 0.0837746 0.0843920
> 0.2213739 -0.6646161 -0.2098211 0.3763265 0.0511313 0.7152435
> 94.6698719 90.1052711 85.7499074 90.0000000 90.0000000 90.0000000
Looks fine here.
> >>>> Cutoff list exceeds largest sphere in unit cell!!
> >>>> Big problems with imaging!!
> >>>> a,b,c = -1244.71951386096 -1184.70414062345
> >>>> -1127.43981723746
> >>>> alpha,beta,gamma = 90.0000000000000 90.0000000000000
> >>>> 90.0000000000000
> >>>> cutlist,sphere = 10.0000000000000 -1778.43173586094
Oooh...as Carlos noted, Amber thinks you have negative cell lenghts.
Couple quick things to try:
1. Run a short job with sander rather than sander.MPI
2. Run a short job with pmemd.
3. If you still see the same behavior, try a run with ntx=1, irest=0.
(I'm assuming you know that your Amber14 module works for standard systems,
e.g. for the tests in $AMBERHOME/test/dhfr)
...good luck....dac
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Received on Wed May 18 2016 - 05:00:05 PDT
