Loading doc/src/Packages_details.txt +1 −1 Original line number Diff line number Diff line Loading @@ -1370,7 +1370,7 @@ which have styles optimized for CPUs and KNLs. You need to have an Intel compiler, version 14 or higher to take full advantage of this package. While compilation with GNU compilers is supported, performance will be suboptimal. supported, performance will be sub-optimal. NOTE: the USER-INTEL package contains styles that require using the -restrict flag, when compiling with Intel compilers. Loading doc/src/compute_ackland_atom.txt +1 −1 Original line number Diff line number Diff line Loading @@ -32,7 +32,7 @@ according to the formulation given in "(Ackland)"_#Ackland. Historically, LAMMPS had two, slightly different implementations of the algorithm from the paper. With the {legacy} keyword, it is possible to switch between the pre-2015 ({legacy yes}) and post-2015 implemention ({legacy no}). The post-2015 variant is the default. implementation ({legacy no}). The post-2015 variant is the default. In contrast to the "centro-symmetry parameter"_compute_centro_atom.html this method is stable against Loading doc/src/fix_bocs.txt +1 −1 Original line number Diff line number Diff line Loading @@ -56,7 +56,7 @@ value and its corresponding pressure correction. The volumes in the file should be uniformly spaced. Both the volumes and the pressure corrections should be provided in the proper units, e.g. if you are using {units real}, the volumes should all be in cubic angstroms, and the pressure corrections should all be in atomspheres. Furthermore, the table should start/end at a should all be in atmospheres. Furthermore, the table should start/end at a volume considerably smaller/larger than you expect your system to sample during the simulation. If the system ever reaches a volume outside of the range provided, the simulation will stop. Loading doc/src/fix_rhok.txt +1 −1 Original line number Diff line number Diff line Loading @@ -11,7 +11,7 @@ fix rhok command :h3 fix ID group-ID rhok nx ny nz K a :pre ID, group-ID are documented in "fix"_fix.html command nx, ny, nz = k-vektor of collective density field nx, ny, nz = k-vector of collective density field K = spring constant of bias potential a = anchor point of bias potential :ul Loading doc/src/neb.txt +2 −2 Original line number Diff line number Diff line Loading @@ -338,9 +338,9 @@ energy gradient of image i. ReplicaForce is the two-norm of the 3N-length force vector (including nudging forces) for replica i. MaxAtomForce is the maximum force component of any atom in replica i. When a NEB calculation does not converge properly, the suplementary When a NEB calculation does not converge properly, the supplementary information can help understanding what is going wrong. For instance when the path angle becomes accute the definition of tangent used in when the path angle becomes accute, the definition of tangent used in the NEB calculation is questionable and the NEB cannot may diverge "(Maras)"_#Maras2. Loading Loading
doc/src/Packages_details.txt +1 −1 Original line number Diff line number Diff line Loading @@ -1370,7 +1370,7 @@ which have styles optimized for CPUs and KNLs. You need to have an Intel compiler, version 14 or higher to take full advantage of this package. While compilation with GNU compilers is supported, performance will be suboptimal. supported, performance will be sub-optimal. NOTE: the USER-INTEL package contains styles that require using the -restrict flag, when compiling with Intel compilers. Loading
doc/src/compute_ackland_atom.txt +1 −1 Original line number Diff line number Diff line Loading @@ -32,7 +32,7 @@ according to the formulation given in "(Ackland)"_#Ackland. Historically, LAMMPS had two, slightly different implementations of the algorithm from the paper. With the {legacy} keyword, it is possible to switch between the pre-2015 ({legacy yes}) and post-2015 implemention ({legacy no}). The post-2015 variant is the default. implementation ({legacy no}). The post-2015 variant is the default. In contrast to the "centro-symmetry parameter"_compute_centro_atom.html this method is stable against Loading
doc/src/fix_bocs.txt +1 −1 Original line number Diff line number Diff line Loading @@ -56,7 +56,7 @@ value and its corresponding pressure correction. The volumes in the file should be uniformly spaced. Both the volumes and the pressure corrections should be provided in the proper units, e.g. if you are using {units real}, the volumes should all be in cubic angstroms, and the pressure corrections should all be in atomspheres. Furthermore, the table should start/end at a should all be in atmospheres. Furthermore, the table should start/end at a volume considerably smaller/larger than you expect your system to sample during the simulation. If the system ever reaches a volume outside of the range provided, the simulation will stop. Loading
doc/src/fix_rhok.txt +1 −1 Original line number Diff line number Diff line Loading @@ -11,7 +11,7 @@ fix rhok command :h3 fix ID group-ID rhok nx ny nz K a :pre ID, group-ID are documented in "fix"_fix.html command nx, ny, nz = k-vektor of collective density field nx, ny, nz = k-vector of collective density field K = spring constant of bias potential a = anchor point of bias potential :ul Loading
doc/src/neb.txt +2 −2 Original line number Diff line number Diff line Loading @@ -338,9 +338,9 @@ energy gradient of image i. ReplicaForce is the two-norm of the 3N-length force vector (including nudging forces) for replica i. MaxAtomForce is the maximum force component of any atom in replica i. When a NEB calculation does not converge properly, the suplementary When a NEB calculation does not converge properly, the supplementary information can help understanding what is going wrong. For instance when the path angle becomes accute the definition of tangent used in when the path angle becomes accute, the definition of tangent used in the NEB calculation is questionable and the NEB cannot may diverge "(Maras)"_#Maras2. Loading
