I suspected there must be an easy way out so changed number of
processors but it didn't work. Next I tried restarting from the previous
one and going for a longer time, it crossed 60ps successfully and going
ahead (past 70ps).
Though this seems to be a way out, I still wonder why it works!
-Sanjeev
-----Original Message-----
From: Sanjeev B.S. [mailto:sanjeev_at_mbu.iisc.ernet.in]
Sent: Friday, August 31, 2001 6:17 AM
To: amber_at_heimdal.compchem.ucsf.edu
Subject: NPT restart problem
Hello,
I am getting the following problem after restarting MD. Energy,
temp, boxsize seem to be fine at the end of 60ps. Pressure and
vanferwaal's explode at restart. Can anyone tell me a way out please?
Thannks,
-Sanjeev
Error: Segmentation fault.
Energies:
----------------------------------------------------------------------------
--
NSTEP = 1 TIME(PS) = 60.002 TEMP(K) = NaNQ PRESS =**********
Etot = NaNQ EKtot = NaNQ EPtot = ************
BOND = 458.6767 ANGLE = 1172.2615 DIHED = 956.8288
1-4 NB = 498.1537 1-4 EEL = 978.7413 VDWAALS = ************
EELEC = 68018.6749 EHBOND = 0.0000 CONSTRAINT = 0.0000
EKCMT = 3606.3940 VIRIAL = ************ VOLUME = 142244.5623
Density = 1.0381
Ewald error estimate: 0.1009E-03
Received on Fri Aug 31 2001 - 06:19:48 PDT
