On Wed, Sep 18, 2013, Fabrício Bracht wrote:
> Hello. I am using amber12 (fully patched) to perform TI calculations. I am
> having somoe problems related to the number of processors used for the
> calculation. Everytime I choose set -np bigger than 8, the calculation
> starts with the warning:
>
> ***** Processor 0
> ***** System must be very inhomogeneous.
> ***** Readjusting recip sizes.
> In this slab, Atoms found: 6266 Allocated: 6094
Is your system well equilibrated (at this lambda)? If not, try running
some equilibration at a lower processor count, and see if that helps.
Also, have you done simulation with a very small number of steps and ntpr=1?
It is useful to know if the error message comes at the very first step or not.
> icfe = 1, ifsc = 1, clambda = 0.02544,
> noshakemask = ':342', scmask = ':342.H2', idecomp = 1, nmropt = 0,
This is pretty unusual: do you really want to decouple just a single hydrogen
atom? Also, do you see problems at larger values of clambda?
...dac
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Received on Wed Sep 18 2013 - 13:30:03 PDT
