AMBER Archive (2003)

Subject: AMBER: MD problem!

From: Pradipta Bandyopadhyay (pradipta_at_cgl.ucsf.edu)
Date: Tue Sep 16 2003 - 19:33:17 CDT

Hi,

 I am running short MD simulation for 256 TIP3P water molecules. My MD
simulation crashed after 1.16 pico second. I checked that the listtot
variable in ewald - it is increasing with time (129153 to 151652). The
program says floating point exception after listtot becomes 151652.
Am I doing something stupid?

thanks.

my last dynamics step is shown below:

NSTEP = 1160 TIME(PS) = 1.160 TEMP(K) = 286.80 PRESS = -497.9
 Etot = -2045.9988 EKtot = 436.8448 EPtot = -2482.8436
 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 384.0900
 EELEC = -2866.9336 EHBOND = 0.0000 RESTRAINT = 0.0000
 EKCMT = 222.7207 VIRIAL = 309.7908 VOLUME = 8098.7054
                                                Density = 0.9457
 Ewald error estimate: 0.6705E-04


  • TEXT/PLAIN attachment: min.in

  • TEXT/PLAIN attachment: md.in

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