PME grid error during minimization
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I'm running a minimization, and the log file is not looking good. The values for PRESSURE and
> GPRESSURE at each time step say #IND and #QNAN, respectively. Also, GRADIENT says #QNAN.
At each time step, there is no meaningful numerical values, but instead repeating warnings of
ERROR: Stray PME grid charges detected: 19 sending to 127 for planes 158 159
ERROR: Stray PME grid charges detected: 27 sending to 1 for planes 0
ERROR: Stray PME grid charges detected: 87 sending to 126 for planes 157
ERROR: Stray PME grid charges detected: 66 sending to 126 for planes 157
ERROR: Stray PME grid charges detected: 66 sending to 127 for planes 158 159
ERROR: Stray PME grid charges detected: 111 sending to 127 for planes 158 159
That's just an example of continuous errors as such.
Please advise on the mistake and how to fix it.
Thank you in advance!!
Anya
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: Wed Feb 29 2012 - 15:42:23 CST