Loading doc/src/Errors_messages.rst +11 −0 Original line number Diff line number Diff line Loading @@ -1941,6 +1941,9 @@ Doc page with :doc:`WARNING messages <Errors_warnings>` *Compute ID for fix ave/time does not exist* Self-explanatory. *Compute ID for fix numdiff does not exist* Self-explanatory. *Compute ID for fix store/state does not exist* Self-explanatory. Loading Loading @@ -3779,6 +3782,14 @@ Doc page with :doc:`WARNING messages <Errors_warnings>` Self-explanatory. The change in the box tilt is too extreme on a short timescale. *Fix numdiff requires an atom map, see atom_modify* Self-explanatory. Efficient loop over all atoms for numerical difference requires an atom map. *Fix numdiff requires consecutive atom IDs* Self-explanatory. Efficient loop over all atoms for numerical difference requires consecutive atom IDs. *Fix nve/asphere requires extended particles* This fix can only be used for particles with a shape setting. Loading doc/src/fix_numdiff.rst +2 −2 Original line number Diff line number Diff line Loading @@ -53,8 +53,8 @@ by two times *Delta*. atom displacements that are used to generate finite difference approximations to the exact forces. For typical systems, a value in the range 1e-xxx to 1e-yyy will probably work well. However, the best value will depend on a multitude of factors including the LAMMPS unit style, the stiffness of the interatomic potential,the best value will depend on a multitude of factors including the stiffness of the interatomic potential,the thermodynamic state of the material being probed, and so on. The only way to be sure that you have made a good choice is to do a sensitivity study on a representative atomic configuration, sweeping Loading src/fix_numdiff.cpp +1 −1 Original line number Diff line number Diff line Loading @@ -73,7 +73,7 @@ FixNumDiff::FixNumDiff(LAMMPS *lmp, int narg, char **arg) : temp_f = NULL; if (atom->map_style == 0) error->all(FLERR,"Fix_numdiff requires an atom map, see atom_modify"); error->all(FLERR,"Fix numdiff requires an atom map, see atom_modify"); // perform initial allocation of atom-based arrays // zero numdiff_forces since dump may access it on timestep 0 Loading src/fix_numdiff.h +8 −2 Original line number Diff line number Diff line Loading @@ -73,9 +73,15 @@ Self-explanatory. Check the input script syntax and compare to the documentation for the command. You can use -echo screen as a command-line option when running LAMMPS to see the offending line. E: Fix_numdiff requires an atom map, see atom_modify E: Fix numdiff requires an atom map, see atom_modify Self-explanatory. Self-explanatory. Efficient loop over all atoms for numerical difference requires an atom map. E: Fix numdiff requires consecutive atom IDs Self-explanatory. Efficient loop over all atoms for numerical difference requires consecutive atom IDs. E: Compute ID for fix numdiff does not exist Loading Loading
doc/src/Errors_messages.rst +11 −0 Original line number Diff line number Diff line Loading @@ -1941,6 +1941,9 @@ Doc page with :doc:`WARNING messages <Errors_warnings>` *Compute ID for fix ave/time does not exist* Self-explanatory. *Compute ID for fix numdiff does not exist* Self-explanatory. *Compute ID for fix store/state does not exist* Self-explanatory. Loading Loading @@ -3779,6 +3782,14 @@ Doc page with :doc:`WARNING messages <Errors_warnings>` Self-explanatory. The change in the box tilt is too extreme on a short timescale. *Fix numdiff requires an atom map, see atom_modify* Self-explanatory. Efficient loop over all atoms for numerical difference requires an atom map. *Fix numdiff requires consecutive atom IDs* Self-explanatory. Efficient loop over all atoms for numerical difference requires consecutive atom IDs. *Fix nve/asphere requires extended particles* This fix can only be used for particles with a shape setting. Loading
doc/src/fix_numdiff.rst +2 −2 Original line number Diff line number Diff line Loading @@ -53,8 +53,8 @@ by two times *Delta*. atom displacements that are used to generate finite difference approximations to the exact forces. For typical systems, a value in the range 1e-xxx to 1e-yyy will probably work well. However, the best value will depend on a multitude of factors including the LAMMPS unit style, the stiffness of the interatomic potential,the best value will depend on a multitude of factors including the stiffness of the interatomic potential,the thermodynamic state of the material being probed, and so on. The only way to be sure that you have made a good choice is to do a sensitivity study on a representative atomic configuration, sweeping Loading
src/fix_numdiff.cpp +1 −1 Original line number Diff line number Diff line Loading @@ -73,7 +73,7 @@ FixNumDiff::FixNumDiff(LAMMPS *lmp, int narg, char **arg) : temp_f = NULL; if (atom->map_style == 0) error->all(FLERR,"Fix_numdiff requires an atom map, see atom_modify"); error->all(FLERR,"Fix numdiff requires an atom map, see atom_modify"); // perform initial allocation of atom-based arrays // zero numdiff_forces since dump may access it on timestep 0 Loading
src/fix_numdiff.h +8 −2 Original line number Diff line number Diff line Loading @@ -73,9 +73,15 @@ Self-explanatory. Check the input script syntax and compare to the documentation for the command. You can use -echo screen as a command-line option when running LAMMPS to see the offending line. E: Fix_numdiff requires an atom map, see atom_modify E: Fix numdiff requires an atom map, see atom_modify Self-explanatory. Self-explanatory. Efficient loop over all atoms for numerical difference requires an atom map. E: Fix numdiff requires consecutive atom IDs Self-explanatory. Efficient loop over all atoms for numerical difference requires consecutive atom IDs. E: Compute ID for fix numdiff does not exist Loading
