AMBER Archive (2005)

Subject: AMBER: Problem during Production

From: jpragati_at_ibab.ac.in
Date: Sat Sep 24 2005 - 09:04:10 CDT

Dear

I am facing problem during production run.
The machine i am working is PC .MD is running in LINUX Platform with AMBER
version 7.
Problem is as follows:
At 59.800 PS suddenly the simulation stops without a proper termination
This is the last step of .out file:
 NSTEP = 9900 TIME(PS) = 59.800 TEMP(K) = 296.42 PRESS = -200.42
 Etot = -46357.2776 EKtot = 9783.7632 EPtot = -56141.0407
 BOND = 267.5149 ANGLE = 472.1430 DIHED = 638.5364
 1-4 NB = 286.9314 1-4 EEL = -3572.3935 VDWAALS = 6635.3630
 EELEC = -60869.1359 EHBOND = 0.0000 CONSTRAINT = 0.0000
 EKCMT = 4549.6886 VIRIAL = 5256.1252 VOLUME = 163250.8965
                                                Density = 1.0283
 Ewald error estimate: 0.4159E-04

and has given the following error messeage:

write start: can't write file
apparent state: unit 15 named mden
last format: (A,10(1X,A))
lately writing sequential formatted external IO

[1]+ Aborted

Please, suggest why it occured and any solution to it.
It will be a kind gesture.

Pragati 

-- 
Be ready when opportunity comes...Luck is the time when preparation and
opportunity meet.

                      *******
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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