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Initialize maxmove input variable for all file types#98

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lmiq merged 1 commit intom3g:masterfrom
Eigenstate:initialize-maxmove
Jul 11, 2025
Merged

Initialize maxmove input variable for all file types#98
lmiq merged 1 commit intom3g:masterfrom
Eigenstate:initialize-maxmove

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@Eigenstate
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@Eigenstate Eigenstate commented Jul 10, 2025

Problem

I noticed failures to converge when using input files in the xyz format, with output steps like:

--------------------------------------------------------------------------------

  Starting GENCAN loop:            2
  Scaling radii by:    1.0000000000000000

  Packing:|0                                                        100%|
          |***

  Function value from last GENCAN loop: f = .12819E+01
  Best function value before: f = .12819E+01
  Improvement from best function value:    -0.00 %
  Improvement from last loop:    -0.00 %
  Maximum violation of target distance:     0.199288
  Maximum violation of the constraints: .29794E+00
  All-type function value: .12819E+01
--------------------------------------------------------------------------------

  Moving worst molecules ...
  Function value before moving molecules:   1.2818851334743486
  Type         1 molecules with non-zero contributions:    3.52%
  Moving         0 molecules of type         1
  New positions will be based on good molecules (movebadrandom is not set)
   Moving:|0                                                        100%|
          ||
  Function value after moving molecules:   1.2818851334743486

--------------------------------------------------------------------------------

and no change in function value between steps.

The number of molecules to move is set in heuristics.F90:
nmove = min0(maxmove(itype),max0(int(nmols(itype)*frac),1))

and I found that maxmove was all 0, as it was only being parsed for the PDB file format.

This PR:

  • Sets the default value of maxmove to be the number of molecules of the type (as the default is according to the docs)
  • Parses maxmove from the structure section of input regardless of file type.

Testing

  • Tested that this fixed the systems I failed to build, both using the default and explicitly defining maxmove in the input.
  • Tests in testing/ pass.

@Eigenstate
Initialize maxmove variable for all file types.
1ca00e8 
maxmove sets the number of molecules that may be moved to a better
position and defaults to all molecules in the structure section. However
this was only being parsed for the pdb file format, resulting in 0
molecules being moved in movebad in heuristics.F90 and failure to
converge for inputs of non-pdb file formats.

This PR sets the default value regardless of file type and parses it out
of the structure section.
@lmiq
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lmiq commented Jul 11, 2025

Thank you very much!

@lmiq lmiq merged commit 07e5e45 into m3g:master Jul 11, 2025
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2 participants

@Eigenstate @lmiq