Unverified Commit c36f8390 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer Committed by GitHub
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Merge pull request #1240 from akohlmey/fix-tune-kspace-limits 

Detect fix tune/kspace incompatible configurations
parents f02eab39 4ec05a33

doc/src/fix_tune_kspace.txt

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@@ -86,6 +86,9 @@ package"_Build_package.html doc page for more info. 
Do not set "neigh_modify once yes" or else this fix will never be

called.  Reneighboring is required.



This fix is not compatible with a hybrid pair style, long-range dispersion,

TIP4P water support, or long-range point dipole support.



[Related commands:]



"kspace_style"_kspace_style.html, "boundary"_boundary.html

src/KSPACE/fix_tune_kspace.cpp

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@@ -89,6 +89,14 @@ void FixTuneKspace::init() 
    error->all(FLERR,"Cannot use fix tune/kspace without a kspace style");

  if (!force->pair)

    error->all(FLERR,"Cannot use fix tune/kspace without a pair style");

  if (strncmp(force->pair_style,"hybrid",6) == 0)

    error->all(FLERR,"Cannot use fix tune/kspace with a hybrid pair style");

  if (force->kspace->dispersionflag)

    error->all(FLERR,"Cannot use fix tune/kspace with long-range dispersion");

  if (force->kspace->tip4pflag)

    error->all(FLERR,"Cannot use fix tune/kspace with TIP4P water");

  if (force->kspace->dipoleflag)

    error->all(FLERR,"Cannot use fix tune/kspace with dipole long-range solver");



  double old_acc = force->kspace->accuracy/force->kspace->two_charge_force;

  char old_acc_str[12];

src/compute_rdf.cpp

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src/improper_deprecated.cpp

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src/pair_deprecated.cpp

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src/bond_deprecated.cpp

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src/compute_dihedral_local.cpp

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src/compute_displace_atom.cpp

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src/fix_group.cpp

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src/fix_restrain.cpp

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src/write_data.cpp

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src/angle_deprecated.cpp

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src/compute_adf.cpp

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src/compute_bond_local.cpp

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src/compute_chunk_spread_atom.cpp

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src/create_atoms.cpp

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src/delete_atoms.cpp

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src/compute_angle_local.cpp

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src/compute_reduce_chunk.cpp

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src/dihedral_deprecated.cpp

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src/library.cpp

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