Deviation too large for solvent 201

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Hi everyone?

I'm trying to run a QM/MM dynamical simulation calculation on a soluted system with 6 atoms in the QM region and a solvented system with 201 water moleculars; It crashes with:

RMS deviation kJ/mol 0.294090

RMS deviation %                    9.914867
using old esp charges
using old esp charges

* 0: Deviation too large for solvent 201

0:0::: 201
(rank:0 hostname:localhost.localdomain pid:11125):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
Last System Error Message from Task 0:: Inappropriate ioctl for device
 0: ARMCI aborting 0 (0).
0: ARMCI aborting 0 (0).
system error message: Illegal seek

the initial solvent and solute configuration have been optimization.

Look forward to your reply


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