dear all,
i am facing problem to run md simulation of pure methanol of 637 molecules
in 42875A box after minimization. at the end of md simulation, file has
terminated with error line as,
----------------------------------------------------------------------------
NSTEP = 87250 TIME(PS) = 107.250 TEMP(K) = 292.11 PRESS =
173.6 Etot = 2843.7295 EKtot = 2588.3536 EPtot =
255.3759 BOND = 177.4774 ANGLE = 1165.5481 DIHED =
211.4788 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS =
-1299.1285 EELEC = 0.0000 EHBOND = 0.0000 RESTRAINT =
0.0000 EKCMT = 577.2348 VIRIAL = 333.6967 VOLUME =
64978.1091
Density = 0.5216
----------------------------------------------------------------------------
"SANDER BOMB in subroutine nonbond_list
volume of ucell too big, too many subcells
list grid memory needs to be reallocated, restart sander"
i did not get actual problem, is this problem in md input file or system
input file. when it run the md simulation, i observed that volume of box
is becoming bigger and bigger with simulation run time as well as decrease
in density. the details of md input file is as
imin = 0,
irest = 1,
ntx = 7,
ntb = 2,
iwrap = 1,
pres0 = 1.0,
ntp = 1,
taup = 2.0,
cut = 10.0,
ntr = 0,
ntc = 2,
ntf = 2,
ips = 1,
tempi = 300.0,
temp0 = 300.0,
ntt = 3,
gamma_ln = 1.0,
nstlim = 200000, dt = 0.001,
ntpr = 250, ntwx = 250, ntwr = 10000
/
can you tell me what is wrong and why? if you good-self have any
suggestion to make this problem fix, please let me know.
thanks in advance.
Shradhey Gupta
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Received on Tue Dec 20 2011 - 22:30:03 PST
