Loading doc/src/compute_sna_atom.rst +1 −11 Original line number Diff line number Diff line Loading @@ -31,7 +31,7 @@ Syntax * R\_1, R\_2,... = list of cutoff radii, one for each type (distance units) * w\_1, w\_2,... = list of neighbor weights, one for each type * zero or more keyword/value pairs may be appended * keyword = *rmin0* or *switchflag* or *bzeroflag* or *quadraticflag* or *chunksize* * keyword = *rmin0* or *switchflag* or *bzeroflag* or *quadraticflag* .. parsed-literal:: Loading @@ -45,8 +45,6 @@ Syntax *quadraticflag* value = *0* or *1* *0* = do not generate quadratic terms *1* = generate quadratic terms *chunksize* value = number of atoms in each loop pass (KOKKOS package only) Examples """""""" Loading Loading @@ -237,14 +235,6 @@ See section below on output for a detailed explanation of the number of quadratic terms and the ordered in which they are listed. The keyword *chunksize* is only applicable when using the KOKKOS package and is ignored otherwise. This keyword controls the number of atoms in each pass used to compute the bispectrum components and is used to avoid running out of memory. For example if there are 4000 atoms in the simulation and the *chunksize* is set to 2000, the bispectrum calculation will be broken up into two passes. .. note:: If you have a bonded system, then the settings of Loading doc/src/pair_snap.rst +12 −1 Original line number Diff line number Diff line Loading @@ -150,7 +150,18 @@ The default values for these keywords are * *quadraticflag* = 1 * *chunksize* = 2000 Detailed definitions for all the keywords are given on the :doc:`compute sna/atom <compute_sna_atom>` doc page. The keyword *chunksize* is only applicable when using the pair style *snap* with the KOKKOS package and is ignored otherwise. This keyword controls the number of atoms in each pass used to compute the bispectrum components and is used to avoid running out of memory. For example if there are 4000 atoms in the simulation and the *chunksize* is set to 2000, the bispectrum calculation will be broken up into two passes. Detailed definitions for all the other keywords are given on the :doc:`compute sna/atom <compute_sna_atom>` doc page. If *quadraticflag* is set to 1, then the SNAP energy expression includes the quadratic term, 0.5\*B\^t.alpha.B, where alpha is a symmetric *K* by *K* matrix. The SNAP element file should contain *K*\ (\ *K*\ +1)/2 additional coefficients Loading Loading
doc/src/compute_sna_atom.rst +1 −11 Original line number Diff line number Diff line Loading @@ -31,7 +31,7 @@ Syntax * R\_1, R\_2,... = list of cutoff radii, one for each type (distance units) * w\_1, w\_2,... = list of neighbor weights, one for each type * zero or more keyword/value pairs may be appended * keyword = *rmin0* or *switchflag* or *bzeroflag* or *quadraticflag* or *chunksize* * keyword = *rmin0* or *switchflag* or *bzeroflag* or *quadraticflag* .. parsed-literal:: Loading @@ -45,8 +45,6 @@ Syntax *quadraticflag* value = *0* or *1* *0* = do not generate quadratic terms *1* = generate quadratic terms *chunksize* value = number of atoms in each loop pass (KOKKOS package only) Examples """""""" Loading Loading @@ -237,14 +235,6 @@ See section below on output for a detailed explanation of the number of quadratic terms and the ordered in which they are listed. The keyword *chunksize* is only applicable when using the KOKKOS package and is ignored otherwise. This keyword controls the number of atoms in each pass used to compute the bispectrum components and is used to avoid running out of memory. For example if there are 4000 atoms in the simulation and the *chunksize* is set to 2000, the bispectrum calculation will be broken up into two passes. .. note:: If you have a bonded system, then the settings of Loading
doc/src/pair_snap.rst +12 −1 Original line number Diff line number Diff line Loading @@ -150,7 +150,18 @@ The default values for these keywords are * *quadraticflag* = 1 * *chunksize* = 2000 Detailed definitions for all the keywords are given on the :doc:`compute sna/atom <compute_sna_atom>` doc page. The keyword *chunksize* is only applicable when using the pair style *snap* with the KOKKOS package and is ignored otherwise. This keyword controls the number of atoms in each pass used to compute the bispectrum components and is used to avoid running out of memory. For example if there are 4000 atoms in the simulation and the *chunksize* is set to 2000, the bispectrum calculation will be broken up into two passes. Detailed definitions for all the other keywords are given on the :doc:`compute sna/atom <compute_sna_atom>` doc page. If *quadraticflag* is set to 1, then the SNAP energy expression includes the quadratic term, 0.5\*B\^t.alpha.B, where alpha is a symmetric *K* by *K* matrix. The SNAP element file should contain *K*\ (\ *K*\ +1)/2 additional coefficients Loading
