AMBER Archive (2003)

Subject: AMBER: sander lastist

From: Frederico.Miranda_at_ibmb.uib.no
Date: Sat Nov 15 2003 - 04:01:57 CST

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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