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MPAIRS problem - 6.2 vs 6a



Hi

I'm having a problem with a simple modelling task in 6.2.  I get the
following error

pick_re_612_> Number of MODEL atoms, selected restraints;     1440
13788
TOP_________>   393  234 OPTIMIZE

pair2___223E> Array too small. Increase  MPAIRS
              current maximum, current need:     4320     4320
recover____E> ERROR_STATUS >= STOP_ON_ERROR:        1       1

I see that this problem has been reported twice before but I didn't find
any answer.

What's new in this case is that I can run the same task file (on a
different machine) with Modeller 6a with no problems.

Any thoughts as to what's going on?

Thanks in advance.

Daniel

PS Attaching the top and alignment files.

+-------------------------------------------------------------------------+
|                       Dr Daniel John Rigden                             |
| CENARGEN/EMBRAPA                 | e-mail:    |
| Parque Estacao Biologica         | http://www.cenargen.embrapa.br       |
| PqEB - Final - Av. W3 Norte      |  Phone:  +55 (61)448-4741            |
| 70770-900, Brasilia-D.F.-BRAZIL  |  Fax:    +55 (61)340-3658            |
+-------------------------------------------------------------------------+


INCLUDE

SET ALNFILE     =       'as_meta1.modellerinput'
SET KNOWNS      =       '1DLP_sub' 
SET SEQUENCE    =       'as_meta1'
SET ATOM_FILES_DIRECTORY        =       '/home/daniel/lyase/model_construction'
SET STARTING_MODEL              =       1
SET ENDING_MODEL                =       10

SET HETATM_IO ON
SET RAND_SEED = -6482

SET DEVIATION     = 4

#####################################################################
# Change some of the defaults for more rigorous optimisation
#####################################################################

SET LIBRARY_SCHEDULE = 1      # 1 ... thorough var target func schedule
#SET LIBRARY_SCHEDULE = 4      # 1 ... thorough var target func schedule
                              # 4 ... faster var target func schedule
SET MAX_VAR_ITERATIONS = 400  # maximal numb of iterations for the cycles
#SET MAX_VAR_ITERATIONS = 200  # maximal numb of iterations for the cycles
#SET MAX_VAR_ITERATIONS = 50  # maximal numb of iterations for the cycles
                              # of the variable target function method

#SET MD_LEVEL = 'nothing'      # what kind of optimization is done after
SET MD_LEVEL = 'refine1'      # what kind of optimization is done after
#SET MD_LEVEL = 'refine3'      # what kind of optimization is done after
                              # the variable target function method:
                              # 'nothing'            ... nothing;
                              # 'refine1'            ... thorough MD annealing;
                              # 'refine2'            ... fast MD annealing;
                              # 'refine3'            ... very fast MD annealing;

#SET REPEAT_OPTIMIZATION = 2   # how many times the whole optimization
SET REPEAT_OPTIMIZATION = 1   # how many times the whole optimization
                              # schedule (variable target function
                              # method and refinement) is repeated
                              # for each initial model;

SET FINAL_MALIGN3D = 0              # 0 ... do not do MALIGN3D and write 
                                    #       superposed templates & models
                                    #       at the end of 'model'
                                    # 1 ... do that.
SET OUTPUT_CONTROL = 1 1 1 1        # write real_output, notes, warnings, errors

SET OUTPUT = 'REPORT LONG'
#SET OUTPUT = 'NO_REPORT SHORT'
#####################################################################
CALL ROUTINE = 'model'


>P1;as_meta1
sequence:as_meta1:::::
VSSLL---------ALSATATAGSFNDISWTLENEDNLPETDASGCALKPSTSTSTSKTFEF
GLTDDSNCLDGKQRDEFKYQRRTGYNRLTGYFT---IDGNYSDFNKMGVAQTHDHS-------------TSD
TGVFSIYQV----RKENGSYIFGVQGDSNY----------SNNGWSDHPQVKISLDTRYELIIK--------
--TNGLPNGNSYEDA----NLYLDDVKIWSS*
>P1;1DLP_sub
structureX:1DLP_sub:1:A:12::
NNILFGLSHEGSHPQTLHAAQSLELSSFRFTMQSDCNLVLFDSDVRVWASNTAGATGCRAVL
QSDGLLVILTAQNTIRWSSGTKGSIGNYVLVLQPDRTVTIYGP----GLWDSGTSNKGSVVVANNGNSILYS
TNDNHPQTLHATQSLQLSPYRLSMETDCNLVLFDRDDRVWSTNTAGKGTGCRAVLQPNGRMDVLTNQNIAVW
TSGNSRSAGRYVFVLQPDRNLAIYGGALWTT*