Loading doc/src/Section_history.txt +1 −1 Original line number Diff line number Diff line Loading @@ -37,7 +37,7 @@ pitfalls or alternatives. Please see some of the closed issues for examples of how to suggest code enhancements, submit proposed changes, or report elated issues and how they are resoved. possible bugs and how they are resoved. As an alternative to using GitHub, you may e-mail the "core developers"_http://lammps.sandia.gov/authors.html or send Loading doc/src/comm_modify.txt +1 −1 Original line number Diff line number Diff line Loading @@ -135,7 +135,7 @@ and angular momentum of a particle. If the {vel} option is set to {yes}, then ghost atoms store these quantities; if {no} then they do not. The {yes} setting is needed by some pair styles which require the velocity state of both the I and J particles to compute a pairwise I,J interaction. I,J interaction, as well as by some compute and fix commands. Note that if the "fix deform"_fix_deform.html command is being used with its "remap v" option enabled, then the velocities for ghost atoms Loading doc/src/compute_pe_atom.txt +4 −4 Original line number Diff line number Diff line Loading @@ -52,7 +52,7 @@ The KSpace contribution is calculated using the method in "(Heyes)"_#Heyes for the Ewald method and a related method for PPPM, as specified by the "kspace_style pppm"_kspace_style.html command. For PPPM, the calcluation requires 1 extra FFT each timestep that per-atom energy is calculated. Thie "document"_PDF/kspace.pdf per-atom energy is calculated. This "document"_PDF/kspace.pdf describes how the long-range per-atom energy calculation is performed. Various fixes can contribute to the per-atom potential energy of the Loading doc/src/compute_property_local.txt +6 −8 Original line number Diff line number Diff line Loading @@ -129,8 +129,6 @@ The attributes that start with "a", "d", "i", refer to similar values for "angles"_angle_style.html, "dihedrals"_dihedral_style.html, and "impropers"_improper_style.html. The optional {cutoff} keyword [Output info:] This compute calculates a local vector or local array depending on the Loading doc/src/pair_reax_c.txt +8 −6 Original line number Diff line number Diff line Loading @@ -41,7 +41,9 @@ supplemental information of the following paper: "(Chenoweth et al., 2008)"_#Chenoweth_2008. The version integrated into LAMMPS matches the most up-to-date version of ReaxFF as of summer 2010. For more technical details about the pair reax/c implementation of ReaxFF, see the "(Aktulga)"_#Aktulga paper. the "(Aktulga)"_#Aktulga paper. The {reax/c} style was initially implemented as a stand-alone C code and is now integrated into LAMMPS as a package. The {reax/c/kk} style is a Kokkos version of the ReaxFF potential that is derived from the {reax/c} style. The Kokkos version can run on GPUs and Loading Loading @@ -167,7 +169,7 @@ variable eb equal c_reax\[1\] variable ea equal c_reax\[2\] \[...\] variable eqeq equal c_reax\[14\] thermo_style custom step temp epair v_eb v_ea ... v_eqeq :pre thermo_style custom step temp epair v_eb v_ea \[...\] v_eqeq :pre Only a single pair_coeff command is used with the {reax/c} style which specifies a ReaxFF potential file with parameters for all needed Loading Loading @@ -237,7 +239,7 @@ nbrhood_cutoff: Denotes the near neighbors cutoff (in Angstroms) regarding the bonded interactions. (default value = 5.0) hbond_cutoff: Denotes the cutoff distance (in Angstroms) for hydrogen bond interactions.(default value = 7.5. Value of 0.0 turns off bond interactions.(default value = 7.5. A value of 0.0 turns off hydrogen bonds) bond_graph_cutoff: is the threshold used in determining what is a Loading Loading
doc/src/Section_history.txt +1 −1 Original line number Diff line number Diff line Loading @@ -37,7 +37,7 @@ pitfalls or alternatives. Please see some of the closed issues for examples of how to suggest code enhancements, submit proposed changes, or report elated issues and how they are resoved. possible bugs and how they are resoved. As an alternative to using GitHub, you may e-mail the "core developers"_http://lammps.sandia.gov/authors.html or send Loading
doc/src/comm_modify.txt +1 −1 Original line number Diff line number Diff line Loading @@ -135,7 +135,7 @@ and angular momentum of a particle. If the {vel} option is set to {yes}, then ghost atoms store these quantities; if {no} then they do not. The {yes} setting is needed by some pair styles which require the velocity state of both the I and J particles to compute a pairwise I,J interaction. I,J interaction, as well as by some compute and fix commands. Note that if the "fix deform"_fix_deform.html command is being used with its "remap v" option enabled, then the velocities for ghost atoms Loading
doc/src/compute_pe_atom.txt +4 −4 Original line number Diff line number Diff line Loading @@ -52,7 +52,7 @@ The KSpace contribution is calculated using the method in "(Heyes)"_#Heyes for the Ewald method and a related method for PPPM, as specified by the "kspace_style pppm"_kspace_style.html command. For PPPM, the calcluation requires 1 extra FFT each timestep that per-atom energy is calculated. Thie "document"_PDF/kspace.pdf per-atom energy is calculated. This "document"_PDF/kspace.pdf describes how the long-range per-atom energy calculation is performed. Various fixes can contribute to the per-atom potential energy of the Loading
doc/src/compute_property_local.txt +6 −8 Original line number Diff line number Diff line Loading @@ -129,8 +129,6 @@ The attributes that start with "a", "d", "i", refer to similar values for "angles"_angle_style.html, "dihedrals"_dihedral_style.html, and "impropers"_improper_style.html. The optional {cutoff} keyword [Output info:] This compute calculates a local vector or local array depending on the Loading
doc/src/pair_reax_c.txt +8 −6 Original line number Diff line number Diff line Loading @@ -41,7 +41,9 @@ supplemental information of the following paper: "(Chenoweth et al., 2008)"_#Chenoweth_2008. The version integrated into LAMMPS matches the most up-to-date version of ReaxFF as of summer 2010. For more technical details about the pair reax/c implementation of ReaxFF, see the "(Aktulga)"_#Aktulga paper. the "(Aktulga)"_#Aktulga paper. The {reax/c} style was initially implemented as a stand-alone C code and is now integrated into LAMMPS as a package. The {reax/c/kk} style is a Kokkos version of the ReaxFF potential that is derived from the {reax/c} style. The Kokkos version can run on GPUs and Loading Loading @@ -167,7 +169,7 @@ variable eb equal c_reax\[1\] variable ea equal c_reax\[2\] \[...\] variable eqeq equal c_reax\[14\] thermo_style custom step temp epair v_eb v_ea ... v_eqeq :pre thermo_style custom step temp epair v_eb v_ea \[...\] v_eqeq :pre Only a single pair_coeff command is used with the {reax/c} style which specifies a ReaxFF potential file with parameters for all needed Loading Loading @@ -237,7 +239,7 @@ nbrhood_cutoff: Denotes the near neighbors cutoff (in Angstroms) regarding the bonded interactions. (default value = 5.0) hbond_cutoff: Denotes the cutoff distance (in Angstroms) for hydrogen bond interactions.(default value = 7.5. Value of 0.0 turns off bond interactions.(default value = 7.5. A value of 0.0 turns off hydrogen bonds) bond_graph_cutoff: is the threshold used in determining what is a Loading
