NAN in output of aMD

From: Ritu Arora (ritu.arora_at_mail.concordia.ca)
Date: Mon Sep 14 2020 - 09:33:03 CDT

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Hello All,

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:

 #aMD
accelMD on;
accelMDdihe on;
accelMDE 8581; #followed NAMD tutorial to calculate accelMDE and accelMDalpha
accelMDalpha 533;
accelMDOutFreq 5000;

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.

Thank you.
Best,
Ritu

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