Hye, I got an error message in the output file of a minimization, related to
lastist:
General flags:
imin = 1, nmropt = 0
Nature and format of input:
ntx = 1, irest = 0, ntrx = 1
Nature and format of output:
ntxo = 1, ntpr = 50, ntrx = 1, ntwr = 500
iwrap = 0, ntwx = 0, ntwv = 0, ntwe = 0
ioutfm = 0, ntwprt = 0, idecomp = 0, rbornstat= 0
Potential function:
ntf = 1, ntb = 1, igb = 0, nsnb = 25
ipol = 0, gbsa = 0
dielc = 1.00000, cut = 9.00000, intdiel = 1.00000
scnb = 2.00000, scee = 1.20000
Frozen or restrained atoms:
ibelly = 0, ntr = 0
Energy minimization:
maxcyc = 1000, ncyc = 1000, ntmin = 1
dx0 = 0.01000, dxm = 0.50000, drms = 0.00010
Ewald parameters:
verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1
vdwmeth = 1, eedmeth = 1, frc_int = 0, netfrc = 1
Box X = 96.129 Box Y = 116.529 Box Z = 99.880
Alpha = 90.000 Beta = 90.000 Gamma = 90.000
NFFT1 = 96 NFFT2 = 120 NFFT3 = 100
Cutoff= 9.000 Tol =0.100E-04
Ewald Coefficient = 0.30768
Interpolation order = 4
Exceeding lastist in get_istack
lastist = 2000000
top_stk= 1794920
isize = 269238
request= 2064158
Increase MAX_ISTACK in sizes.h and recompile
lastist value appears as 2000000, but I specified in the input file a value of
10000000:
&cntrl
igb = 0, ntb = 1, ntpr = 50,
cut = 9.0, lastist = 10000000
ibelly = 0, ntr = 0,
imin = 1, maxcyc = 1000, ncyc = 1000,
&end
I don't know why it is not working. Could someone help me, please?
Thank you.
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Received on Sat Nov 15 2003 - 10:53:01 PST
