add deprecation warning to fix langevin and document it
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@ -12,6 +12,17 @@ stop LAMMPS and print a suitable error message in most cases, when a
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style/command is used that has been removed or will replace the command
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with the direct alternative (if available) and print a warning.
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GJF formulation in fix langevin
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-------------------------------
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.. deprecated:: TBD
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The *gjf* keyword in fix langevin is deprecated and will be removed
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soon. The GJF functionality has been moved to its own fix style
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:doc:`fix gjf <fix_gjf>` and it is strongly recommended to use that
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fix instead.
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LAMMPS shell
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------------
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@ -241,6 +241,13 @@ to zero by subtracting off an equal part of it from each atom in the
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group. As a result, the center-of-mass of a system with zero initial
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momentum will not drift over time.
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.. deprecated:: TDB
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The *gjf* keyword in fix langevin is deprecated and will be removed
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soon. The GJF functionality has been moved to its own fix style
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:doc:`fix gjf <fix_gjf>` and it is strongly recommended to use that
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fix instead.
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The keyword *gjf* can be used to run the :ref:`Gronbech-Jensen/Farago
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<Gronbech-Jensen>` time-discretization of the Langevin model. As
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described in the papers cited below, the purpose of this method is to
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@ -170,6 +170,9 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) :
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// no need to set peratom_flag, b/c data is for internal use only
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if (gjfflag) {
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if (comm->me == 0)
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error->warning(FLERR, "The GJF formulation in fix {} is deprecated and will be removed soon. "
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"\nPlease use fix gjf instead: https://docs.lammps.org/fix_gjf.html", style);
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FixLangevin::grow_arrays(atom->nmax);
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atom->add_callback(Atom::GROW);
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