AMBER Archive (2004)

Subject: Re: AMBER: Restrained minimization problem

From: opitz_at_che.udel.edu
Date: Mon Nov 29 2004 - 16:56:47 CST

('binary' encoding is not supported, stored as-is) > How can I resolve this problem to move on?

You might skip using restraints since minimization is very local.

A similar problem persists though. When running the minimization without
restraints on the solute, the program terminates with the following message:

Ewald parameters:
     verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1
     vdwmeth = 1, eedmeth = 1, frc_int = 0, netfrc = 1
     Box X = 88.120 Box Y = 99.501 Box Z = 100.617
     Alpha = 90.000 Beta = 90.000 Gamma = 90.000
     NFFT1 = 90 NFFT2 = 100 NFFT3 = 100
     Cutoff= 12.000 Tol =0.100E-04
     Ewald Coefficient = 0.22664
     Interpolation order = 4
| PLEVEL = 1: runmd parallelization, no EKCMR
 Exceeding lastist in get_istack
   lastist = 2000000
   top_stk= 1786044
   isize = 232008
   request= 2018052
  Increase lastist in the &cntrl namelist

The input file was as follows:
&cntrl
 imin = 1,
 maxcyc = 6000,
 ncyc = 3000,
 ntb = 1,
 igb = 0,
 cut = 12,
 ntr = 0,
&end

This is in Amber7. It seems to me that I either the system is too large,
and that there is a parameter I need to increase in the program itself.
What would that be and where do I find it?

Best Regards,

Armin

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