Loading doc/src/pair_vashishta.txt +9 −2 Original line number Diff line number Diff line Loading @@ -9,15 +9,20 @@ pair_style vashishta command :h3 pair_style vashishta/omp command :h3 pair_style vashishta/table command :h3 pair_style vashishta/table/omp command :h3 [Syntax:] pair_style style args :pre style = {vashishta} or {vashishta/table} style = {vashishta} or {vashishta/table} or {vashishta/omp} or {vashishta/table/omp} args = list of arguments for a particular style :ul {vashishta} args = none {vashishta/omp} args = none {vashishta/table} args = Ntable cutinner Ntable = # of tabulation points cutinner = tablulate from cutinner to cutoff {vashishta/table/omp} args = Ntable cutinner Ntable = # of tabulation points cutinner = tablulate from cutinner to cutoff :pre Loading Loading @@ -60,7 +65,9 @@ equally spaced in R^2 space from cutinner^2 to cutoff^2. For the two-body term in the above equation, a linear interpolation for each pairwise distance between adjacent points in the table. In practice the tabulated version can run 3-5x faster than the analytic version with little loss of accuracy for Ntable = ???. with with moderate to little loss of accuracy for Ntable values between 10000 and 1000000. It is not recommended to use less than 5000 tabulation points. Only a single pair_coeff command is used with either style which specifies a Vashishta potential file with parameters for all needed Loading Loading
doc/src/pair_vashishta.txt +9 −2 Original line number Diff line number Diff line Loading @@ -9,15 +9,20 @@ pair_style vashishta command :h3 pair_style vashishta/omp command :h3 pair_style vashishta/table command :h3 pair_style vashishta/table/omp command :h3 [Syntax:] pair_style style args :pre style = {vashishta} or {vashishta/table} style = {vashishta} or {vashishta/table} or {vashishta/omp} or {vashishta/table/omp} args = list of arguments for a particular style :ul {vashishta} args = none {vashishta/omp} args = none {vashishta/table} args = Ntable cutinner Ntable = # of tabulation points cutinner = tablulate from cutinner to cutoff {vashishta/table/omp} args = Ntable cutinner Ntable = # of tabulation points cutinner = tablulate from cutinner to cutoff :pre Loading Loading @@ -60,7 +65,9 @@ equally spaced in R^2 space from cutinner^2 to cutoff^2. For the two-body term in the above equation, a linear interpolation for each pairwise distance between adjacent points in the table. In practice the tabulated version can run 3-5x faster than the analytic version with little loss of accuracy for Ntable = ???. with with moderate to little loss of accuracy for Ntable values between 10000 and 1000000. It is not recommended to use less than 5000 tabulation points. Only a single pair_coeff command is used with either style which specifies a Vashishta potential file with parameters for all needed Loading
