On Wed, Jun 21, 2017, Maryam Hamzehee wrote:
> MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
> The equil.out file is attached. Any help would be highly appreciated.
Did you look at the equil.out file? The error message is at the bottom:
| peek_ewald_inpcrd: Box info not found in inpcrd
I don't know if you are running a periodic system or not. You have quite
odd input, with ntb=0, ntp=1. This should be an illegal combination, but
the code might not trap it. (One can only run constant pressure simulations
in periodic systems.)
If you don't have a periodic system, make sure that you set ntb=0 (since the
default is 1), and don't set ntp. If it is something else, at least you now
know that the problem is with the box information.
...good luck...dac
p.s.: general advice: when you have problems, try a serial run for debugging,
since serial runs are often easier to see what is happening.
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Received on Wed Jun 21 2017 - 06:00:12 PDT
