Deviation too large for solvent 201

Just Got Here

2:17:08 AM PDT - Wed, Sep 4th 2013
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: Quote:username 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 Thanks! Yiyu