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
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- TEXT/PLAIN attachment: md.in
Received on Wed Sep 17 2003 - 01:53:01 PDT
