From: Ritu Arora (ritu.arora_at_mail.concordia.ca)
Date: Mon Sep 14 2020 - 09:33:03 CDT
I am trying accelerated MD simulations on my protein system. To do so I added the following commands in the configuration file of production run:
accelMDE 8581; #followed NAMD tutorial to calculate accelMDE and accelMDalpha
Unfortunately, my output file contains nan:
TIMING: 18050000 CPU: 253081, 0.0139727/step Wall: 259046, 0.0141721/step, 27.36 hours remaining, 1189.199219 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 18050000 nan nan -nan -nan nan nan 0.0000 0.0000 nan nan nan nan nan nan nan nan nan nan nan
I am not sure how-to solve this problem; can anyone help me with this regard? I am sorry if I have re-posted this message.
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