AMBER Archive (2001)

Subject: NPT restart problem

From: Sanjeev B.S. (sanjeev_at_mbu.iisc.ernet.in)
Date: Fri Aug 31 2001 - 08:19:48 CDT

        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