Loading doc/src/Section_howto.txt +1 −1 Original line number Original line Diff line number Diff line Loading @@ -2729,7 +2729,7 @@ production runs and is only required during equilibration. This way one is consistent with literature (based on the code packages DL_POLY or is consistent with literature (based on the code packages DL_POLY or GULP for instance). GULP for instance). The mentioned energy transfer will typically lead to a a small drift The mentioned energy transfer will typically lead to a small drift in total energy over time. This internal energy can be monitored in total energy over time. This internal energy can be monitored using the "compute chunk/atom"_compute_chunk_atom.html and "compute using the "compute chunk/atom"_compute_chunk_atom.html and "compute temp/chunk"_compute_temp_chunk.html commands. The internal kinetic temp/chunk"_compute_temp_chunk.html commands. The internal kinetic Loading doc/src/Section_start.txt +1 −1 Original line number Original line Diff line number Diff line Loading @@ -706,7 +706,7 @@ future changes to LAMMPS. User packages, such as user-atc or user-omp, have been contributed by User packages, such as user-atc or user-omp, have been contributed by users, and always begin with the user prefix. If they are a single users, and always begin with the user prefix. If they are a single command (single file), they are typically in the user-misc package. command (single file), they are typically in the user-misc package. Otherwise, they are a a set of files grouped together which add a Otherwise, they are a set of files grouped together which add a specific functionality to the code. specific functionality to the code. User packages don't necessarily meet the requirements of the standard User packages don't necessarily meet the requirements of the standard Loading doc/src/compute_centro_atom.txt +1 −1 Original line number Original line Diff line number Diff line Loading @@ -114,7 +114,7 @@ local defects surrounding the central atom, as described above. For the {axes yes} case, the vector components are also unitless, since the {axes yes} case, the vector components are also unitless, since they represent spatial directions. they represent spatial directions. Here are typical centro-symmetry values, from a a nanoindentation Here are typical centro-symmetry values, from a nanoindentation simulation into gold (FCC). These were provided by Jon Zimmerman simulation into gold (FCC). These were provided by Jon Zimmerman (Sandia): (Sandia): Loading doc/src/compute_stress_atom.txt +1 −1 Original line number Original line Diff line number Diff line Loading @@ -60,7 +60,7 @@ produced by a small set of atoms (e.g. 4 atoms in a dihedral or 3 atoms in a Tersoff 3-body interaction) is assigned in equal portions atoms in a Tersoff 3-body interaction) is assigned in equal portions to each atom in the set. E.g. 1/4 of the dihedral virial to each of to each atom in the set. E.g. 1/4 of the dihedral virial to each of the 4 atoms, or 1/3 of the fix virial due to SHAKE constraints applied the 4 atoms, or 1/3 of the fix virial due to SHAKE constraints applied to atoms in a a water molecule via the "fix shake"_fix_shake.html to atoms in a water molecule via the "fix shake"_fix_shake.html command. command. If no extra keywords are listed, all of the terms in this formula are If no extra keywords are listed, all of the terms in this formula are Loading doc/src/dump_modify.txt +1 −1 Original line number Original line Diff line number Diff line Loading @@ -574,7 +574,7 @@ e.g. its x-component of velocity if the atom-attribute "vx" was specified. specified. The basic idea of a color map is that the atom-attribute will be The basic idea of a color map is that the atom-attribute will be within a range of values, and that range is associated with a a series within a range of values, and that range is associated with a series of colors (e.g. red, blue, green). An atom's specific value (vx = of colors (e.g. red, blue, green). An atom's specific value (vx = -3.2) can then mapped to the series of colors (e.g. halfway between -3.2) can then mapped to the series of colors (e.g. halfway between red and blue), and a specific color is determined via an interpolation red and blue), and a specific color is determined via an interpolation Loading Loading
doc/src/Section_howto.txt +1 −1 Original line number Original line Diff line number Diff line Loading @@ -2729,7 +2729,7 @@ production runs and is only required during equilibration. This way one is consistent with literature (based on the code packages DL_POLY or is consistent with literature (based on the code packages DL_POLY or GULP for instance). GULP for instance). The mentioned energy transfer will typically lead to a a small drift The mentioned energy transfer will typically lead to a small drift in total energy over time. This internal energy can be monitored in total energy over time. This internal energy can be monitored using the "compute chunk/atom"_compute_chunk_atom.html and "compute using the "compute chunk/atom"_compute_chunk_atom.html and "compute temp/chunk"_compute_temp_chunk.html commands. The internal kinetic temp/chunk"_compute_temp_chunk.html commands. The internal kinetic Loading
doc/src/Section_start.txt +1 −1 Original line number Original line Diff line number Diff line Loading @@ -706,7 +706,7 @@ future changes to LAMMPS. User packages, such as user-atc or user-omp, have been contributed by User packages, such as user-atc or user-omp, have been contributed by users, and always begin with the user prefix. If they are a single users, and always begin with the user prefix. If they are a single command (single file), they are typically in the user-misc package. command (single file), they are typically in the user-misc package. Otherwise, they are a a set of files grouped together which add a Otherwise, they are a set of files grouped together which add a specific functionality to the code. specific functionality to the code. User packages don't necessarily meet the requirements of the standard User packages don't necessarily meet the requirements of the standard Loading
doc/src/compute_centro_atom.txt +1 −1 Original line number Original line Diff line number Diff line Loading @@ -114,7 +114,7 @@ local defects surrounding the central atom, as described above. For the {axes yes} case, the vector components are also unitless, since the {axes yes} case, the vector components are also unitless, since they represent spatial directions. they represent spatial directions. Here are typical centro-symmetry values, from a a nanoindentation Here are typical centro-symmetry values, from a nanoindentation simulation into gold (FCC). These were provided by Jon Zimmerman simulation into gold (FCC). These were provided by Jon Zimmerman (Sandia): (Sandia): Loading
doc/src/compute_stress_atom.txt +1 −1 Original line number Original line Diff line number Diff line Loading @@ -60,7 +60,7 @@ produced by a small set of atoms (e.g. 4 atoms in a dihedral or 3 atoms in a Tersoff 3-body interaction) is assigned in equal portions atoms in a Tersoff 3-body interaction) is assigned in equal portions to each atom in the set. E.g. 1/4 of the dihedral virial to each of to each atom in the set. E.g. 1/4 of the dihedral virial to each of the 4 atoms, or 1/3 of the fix virial due to SHAKE constraints applied the 4 atoms, or 1/3 of the fix virial due to SHAKE constraints applied to atoms in a a water molecule via the "fix shake"_fix_shake.html to atoms in a water molecule via the "fix shake"_fix_shake.html command. command. If no extra keywords are listed, all of the terms in this formula are If no extra keywords are listed, all of the terms in this formula are Loading
doc/src/dump_modify.txt +1 −1 Original line number Original line Diff line number Diff line Loading @@ -574,7 +574,7 @@ e.g. its x-component of velocity if the atom-attribute "vx" was specified. specified. The basic idea of a color map is that the atom-attribute will be The basic idea of a color map is that the atom-attribute will be within a range of values, and that range is associated with a a series within a range of values, and that range is associated with a series of colors (e.g. red, blue, green). An atom's specific value (vx = of colors (e.g. red, blue, green). An atom's specific value (vx = -3.2) can then mapped to the series of colors (e.g. halfway between -3.2) can then mapped to the series of colors (e.g. halfway between red and blue), and a specific color is determined via an interpolation red and blue), and a specific color is determined via an interpolation Loading
