X-Plor 3.851 error: DIM exceeded

Chris Sheldahl chris at neptune.cmc.uab.edu
Thu Mar 23 11:40:56 EST 2000


Hello folks.

We have had an X-Plor 3.851 error during generation of a structure file 
with ~13,000 atoms. Machines used: SGI Origin 200 and SGI Octane, 
running IRIX 6.4
 
> COOR>ATOM      1  N   GLU A   1     -16.902  13.583 -57.312  1.00  0.00
>  MAPIC: Atom numbers being modified
>  %SEGMNT-ERR: DIM exceeded

and so on. A copy of the PREXPLOR.DIM file is below (though a little 
long, I hope that this is better than attching a binary.)


Thanks,

Christopher Sheldahl



 > C PREXPLOR.DIM
> C ============
> C  this file contains most parameters which define array dimensions in
> C  XPLOR.  It serves as a template file for the PREXPLOR program.
> C
> C By Axel T. Brunger
> C ++++++++++++++++++
> C
> C-PRECOMP-UPPERCASE
> C-PRECOMP-INLINE-INCLUDE-FILES
> C-PRECOMP-CONVERT-FORTRAN-EXTENSIONS
> CC-PRECOMP-INDENT
> CC-PRECOMP-INDENTATION-SPACES=1
> CC-PRECOMP-MAXIMUM-OUTPUT-LINE-LENGTH=072
> CC-PRECOMP-COMPRESS
> CC-PRECOMP-SINGLE-PRECISION
> CC-PRECOMP-REMOVE-COMMENTS
> CC-PRECOMP-REMOVE-ON-LINE-HELP
> C
> C==================================================================
> C maximum number of atoms (in PSF, DERIV, COORD, COORDC, CONST, FMA)
>       PARAMETER (MAXA=200000)    !!
>       PARAMETER (MAXAT5=200000)  !!
>       PARAMETER (MAXAT6=200000)  !!
>       PARAMETER (MAXAT3=200000)  !! all these have to be changed
>       PARAMETER (MAXAT4=200000)  !! simultaneously !!!
>       PARAMETER (MAXA2=200000)   !!
> C maximum number of PSF bonds (in PSF, CODES)
>       PARAMETER (MAXB=200000)
> C maximum number of PSF angles (in PSF, CODES)
>       PARAMETER (MAXT=400000)
> C maximum number of PSF dihedrals (in PSF, CODES)
>       PARAMETER (MAXP=300000)
> C maximum number of PSF improper dihedrals (in PSF, CODES)
>       PARAMETER (MAXIMP=60000)
> C maximum number of PSF donors and acceptors (in PSF)
>       PARAMETER (MAXPAD=100000)
> C maximum number of groups (in PSF)
>       PARAMETER (MAXGRP=200000)
> C maximum number of explicit nonbonding exclusions (in PSF)
>       PARAMETER (MAXNB=400000)
> C
> C===================================================================
> CDYNAMIC CSTACK
> C maximum CSTACK size (CSTACK) !! twice the maximum number of atoms
>       PARAMETER (CSTKSI=400000)
> C
> C=================================================================
> C
> CSBOUND
> C maximum number of grid points of potential (SBOUND)
>       PARAMETER (NMFTAB=200)
> C maximum number of tables (SBOUND)
>       PARAMETER (NMCTAB=3)
> C maximum number of atoms referring to a particular table: (SBOUND)
>       PARAMETER (NMCATM=10000)
> C dimension of spline
>       PARAMETER (NSPLIN=3)
> C
> C================================================================
> C
> C ***********************************************************
> C The following parameters normally don't need to be adjusted
> C ***********************************************************
> C
> C maximum number of double selections
>       PARAMETER (NDSMAX=60)  !!
>       PARAMETER (NDSMA2=60)  !!
>       PARAMETER (NDSMA3=60)  !! change these simulaneously !!
>       PARAMETER (NDSMA4=60)  !!
>       PARAMETER (NDSMA5=60)  !!
> C================================================================
> CPARAMETERS
> C Maximum number of bond parameters (PARAM)
>       PARAMETER (MAXCB=1000)
> C Maximum number of bond angles parameters (PARAM)
>       PARAMETER (MAXCT=7000)
> C Maximum number of dihedral parameters (PARAM)
>       PARAMETER (MAXCP=1000)
> C Maximum number of improper torsion parameters (PARAM)
>       PARAMETER (MAXCI=1000)
> C Maximum number of non-bonding atom types (PARAM)
>       PARAMETER (MAXCN=300)
> C
> C================================================================
> CRTF
> C maximum number of mass default specifications in RTF (RTF)
>       PARAMETER (MAXAT2=1000)
> C maximum number of residues in RTF (RTF)
>       PARAMETER (MXRTRS=200, NICM=50)
> C maximum number of atoms in RTF (RTF)
>       PARAMETER (MXRTA=2000)
> C maximum number of explicit non-bonding exclusions in RTF (RTF)
>       PARAMETER (MXRTX=2000)
> C maximum number of bonds in RTF (RTF)
>       PARAMETER (MXRTB=2000)
> C maximum number of angles in RTF (RTF)
>       PARAMETER (MXRTT=2000)
> C maximum number of dihedrals in RTF (RTF)
>       PARAMETER (MXRTP=2000)
> C maximum number of impropers in RTF (RTF)
>       PARAMETER (MXRTI=2000)
> C maximum number of acceptors in RTF (RTF)
>       PARAMETER (MXRTHA=300)
> C maximum number of donors in RTF (RTF)
>       PARAMETER (MXRTHD=300)
> C maximum number of IC's in RTF (RTF)
>       PARAMETER (MXRTBL=2000)
> C==================================================================
> CCOMAND, SYMBOL
> C
> C variables for command parsing
>       PARAMETER (WDMAX=80, WDTMAX=80, WDDMAX=80)
>       PARAMETER (COMMAX=132)
>       PARAMETER (DISMAX=132)
>       PARAMETER (MXSTRM=10)
>       PARAMETER (ENDMAX=20)
>       PARAMETER (BUFMAX=5000)
>       PARAMETER (CMDPMX=80, NCMDPR=4096)
>       PARAMETER (MAXUN=99)
>       PARAMETER (MXTITL=32)
>       PARAMETER (TITMAX=132)
> C
> C=================================================================
> CENERGIES
>       PARAMETER (NENR=28)
> C
> C=================================================================
> CSCALAR
>       PARAMETER (MAXSTO=9)
> C
> C=================================================================
> CXREFIN
> C maximum number of atomic scattering types
>       PARAMETER (XRSM=300)
> C
> C maximum number of crystallographic symmetry operators
>       PARAMETER (XRMSYM=192)
> C
> C=================================================================
> CNOE
> C maximum number of NOE classes
>       PARAMETER (NOECMX=20)
> C
> C=================================================================
> CIC
>       PARAMETER (MAXLIC=4000)

-- 
Christopher Sheldahl

"For every opinion there is at least one equally loud and opposing opinion."
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