AMBER Archive (2005)

Subject: AMBER: Query: Problem during Production

From: jpragati_at_ibab.ac.in
Date: Thu Sep 22 2005 - 08:52:05 CDT

Dear

I am facing problem while running Production.
Ihe AMBER Version is 7.
The machine i am using is PC and working on LINUX Platform.
Problem is as follows:
  The simulation is running properly at 405.000 PS but at 405.200 PS it is
given some abrupt values. The values are as follows:

At 405.00 PS
NSTEP =182500 TIME(PS) = 405.000 TEMP(K) = 298.60 PRESS = 19.58
Etot = -41007.9797 EKtot = 8606.5562 EPtot = -49614.5359
BOND = 259.4087 ANGLE = 517.0682 DIHED = 619.7258
1-4 NB = 297.6053 1-4 EEL = -3762.4513 VDWAALS = 5697.8559
EELEC = -53243.7486 EHBOND = 0.0000 CONSTRAINT = 0.0000
EKCMT = 3895.3593 VIRIAL = 3835.3170 VOLUME = 142022.3680
                                                Density = 1.0341
 Ewald error estimate: 0.2726E-03
 ------------------------------------------------------------------------------
At 405.200 PS
vlimit exceeded for step 182599; vmax = 4.11788775E+305

NSTEP =182600 TIME(PS) = 405.200 TEMP(K) = nan PRESS =**********
Etot = nan EKtot = nan EPtot = -49510.1718
BOND = 246.8402 ANGLE = 478.0948 DIHED = 624.7833
1-4 NB = 286.4919 1-4 EEL = -3711.3995 VDWAALS = 5691.2558
EELEC = -53126.2384 EHBOND = 0.0000 CONSTRAINT = 0.0000
EKCMT = 3906.4178 VIRIAL = ************ VOLUME = 142128.5621
                                                Density = 1.0334
 Ewald error estimate: 0.6438E-04
 ------------------------------------------------------------------------------
OLD LIST LOGIC; ntnb = 1
 EWALD BOMB in subroutine setup_grids
 Resulting cutoff is too small for your lower limit
******************************************************************************

The cut off value given in the input file is 9.0.
Kindly, look in the matter.It will be a kind gesture.

Pragati Jain
PGD-2004-'05
Institute of Bioinformatics and Applied Biotechnology
G-05, Tech Park Mall, International Technology Park
Whitefield Road, Bangalore 560 066, India
Tel: +91 (80) 2841-0029, 2841-2769
Fax: +91 (80) 2841-2761

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