Re: #QNAN: Please help!

From: Peter Freddolino (petefred_at_ks.uiuc.edu)
Date: Thu Jul 20 2006 - 08:22:35 CDT

Hi Anya,
sorry to ask an obvious question, but are you sure that your periodic
cell is big enough? And are you running this job in serial or in parallel?
Peter

a-yermakova_at_northwestern.edu wrote:
> Dear all:
> I am still getting this strange error in my log file! The program will not run past the first time
> step! Below is what the last lines of the *.log file look like. What is going on?
>
> PRESSURE: 0 -1.#IND -1.#IND -1.#IND -1.#IND -1.#IND -1.#IND -1.#IND -1.#IND -1.#IND
> GPRESSURE: 0 1.#QNAN 1.#QNAN 1.#QNAN 1.#QNAN 1.#QNAN 1.#QNAN 1.#QNAN 1.#QNAN 1.#QNAN
> ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
>
> ENERGY: 0 57850.1631 -1.#IND 1.#QNB 213.2221 -621392.7010 99999999.9999 0.0000 0.0000 0.0000 1.#QNB 0.0000 1.#QNB 1.#QNB 0.0000 -1.#IND 1.#QNB 2033217.0000 -1.#IND 1.#QNB
>
> INITIAL STEP: 1e-006
> GRADIENT TOLERANCE: 1.#QNAN
>
> Thank you!
> Anya
>
>

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