Hii George,
Thank you for your responce. I tried with both of the procedure which you
have suggested, but getting same error. Is it due to MPI setup or incorrect
input file?
Best,
Priti
On Thu, Jun 28, 2018 at 7:33 PM, George M. Giambasu <giambasu.gmail.com>
wrote:
> One reason why this might fail is due to the choice of grid sizes. Here
> is what the manual says (Amber18.pdf, pg 101, middle of the page).
>
>
> "For fixed box sizes, the number of grids points in each dimension must
> be divisible by two (a general requirement) and the number of grid
> points in the z-axis must be divisible by the number of processes."
>
>
> The number of grid points along z in your calculation is 90 which is not
> divisible by 24, which is the number of mpi threads you require in the
> batch script. Try using --buffer option instead of specifying the box
> size: this will adapt the box size to the above mentioned requirements
> and to the number of available threads on your cluster. (Or, of course
> ,change the solvation box size & grid size manually).
>
>
> best,
>
> George
>
>
> --
> ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
> Dr. George M. Giambasu, Ph.D.
> Rutgers, The State University of New Jersey
> 174 Frelinghuysen Road, Room 308E Piscataway,
> NJ 08854, USA
> giambasu.rutgers.edu
> giambasu.gmail.com
> rci.rutgers.edu/~giambasu
> Office: 1-848-445-5223
> Cell: 1-612-644-8285
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Received on Thu Jun 28 2018 - 11:00:02 PDT
