AMBER Archive (2003)

Subject: Re: Error in minimization using sander_classic of AMBER6

From: David A. Case (case_at_scripps.edu)
Date: Tue Jun 17 2003 - 15:53:49 CDT

On Tue, Jun 17, 2003, dicksmit_at_umich.edu wrote:
>
> NATOM = 52551 NTYPES = 21 NBONH = 50189 MBONA = 2389
> NTHETH = 5354 MTHETA = 3241 NPHIH = 9494 MPHIA = 5696
> NHPARM = 0 NPARM = 0 NNB = 89685 NRES = 16270
> NBONA = 2389 NTHETA = 3241 NPHIA = 5696 NUMBND = 64
> NUMANG = 138 NPTRA = 58 NATYP = 41 NPHB = 1
> IFBOX = 1 NMXRS = 39 IFCAP = 0
>
> ** failed to allocate pair array bytes: -1533359684

Did you compile this with the ISTAR2 variable set? The program tries to
catch problems with this, but might have failed before it hit the correct
error message....anyway, try a compile without ISTAR2, if that was indeed set.

If that doesn't work, you may have to turn off MEM_ALLOC as well, and/or
send more information about your problem.

..good luck...dac 

-- 

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David A. Case                     |  e-mail:      case_at_scripps.edu
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