From: Amin R. Mazloom (mazloom_at_cse.uta.edu)
Date: Mon Jun 05 2006 - 14:25:25 CDT
Hi, I am doing a minimization in 200 step for a complex in the water box with about 35000 atoms (total) with boundry condition but after phase 8 in the .log file I get the following message and simulation gets stiff:
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 99999999.9999 -1.#IND 5415.9434 1.#QNB 99999999.9999 99999999.9999 0.0000 0.0000 0.0000 1.#QNB 0.0000 1.#QNB 1.#QNB 0.0000 -1.#IND 1.#QNB 1061208.0000 -1.#IND 1.#QNB
best regards
Amin
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