Loading src/SPIN/fix_neb_spin.cpp +6 −1 Original line number Diff line number Diff line Loading @@ -566,6 +566,10 @@ void FixNEB_spin::min_post_force(int /*vflag*/) if (NEBLongRange) error->all(FLERR,"NEB_spin long range option not yet active"); // test output length //printf("testi irep / plen: %d %g \n",ireplica,nlen); // exit calc. if first or last replica (no gneb force) if (ireplica == 0 || ireplica == nreplica-1) return ; Loading @@ -587,11 +591,12 @@ void FixNEB_spin::min_post_force(int /*vflag*/) MPI_Allreduce(&dot,&dotall,1,MPI_DOUBLE,MPI_SUM,world); dot=dotall; // for intermediate replica // calc. GNEB force prefactor if (ireplica == rclimber) prefactor = -2.0*dot; // for climbing replica else { if (NEBLongRange) { // for intermediate replica if (NEBLongRange) { error->all(FLERR,"Long Range NEB_spin climber option not yet active"); } else if (StandardNEB) { prefactor = -dot + kspring*(nlen-plen); Loading src/SPIN/neb_spin.cpp +23 −1 Original line number Diff line number Diff line Loading @@ -15,6 +15,10 @@ Contributing authors: Julien Tranchida (SNL) Please cite the related publication: Bessarab, P. F., Uzdin, V. M., & Jónsson, H. (2015). Method for finding mechanism and activation energy of magnetic transitions, applied to skyrmion and antivortex annihilation. Computer Physics Communications, 196, 335-347. ------------------------------------------------------------------------- */ // lmptype.h must be first b/c this file uses MAXBIGINT and includes mpi.h Loading @@ -27,6 +31,7 @@ #include <cstdlib> #include <cstring> #include "neb_spin.h" #include "citeme.h" #include "compute.h" #include "force.h" #include "universe.h" Loading @@ -49,6 +54,21 @@ using namespace LAMMPS_NS; using namespace MathConst; static const char cite_neb_spin[] = "neb/spin command:\n\n" "@article{bessarab2015method,\n" "title={Method for finding mechanism and activation energy of " "magnetic transitions, applied to skyrmion and antivortex " "annihilation},\n" "author={Bessarab, P.F. and Uzdin, V.M. and J{\'o}nsson, H.},\n" "journal={Computer Physics Communications},\n" "volume={196},\n" "pages={335--347},\n" "year={2015},\n" "publisher={Elsevier}\n" "doi={10.1016/j.cpc.2015.07.001}\n" "}\n\n"; #define MAXLINE 256 #define CHUNK 1024 // 8 attributes: tag, spin norm, position (3), spin direction (3) Loading @@ -56,7 +76,9 @@ using namespace MathConst; /* ---------------------------------------------------------------------- */ NEB_spin::NEB_spin(LAMMPS *lmp) : Pointers(lmp) {} NEB_spin::NEB_spin(LAMMPS *lmp) : Pointers(lmp) { if (lmp->citeme) lmp->citeme->add(cite_neb_spin); } /* ---------------------------------------------------------------------- internal NEB_spin constructor, called from TAD Loading Loading
src/SPIN/fix_neb_spin.cpp +6 −1 Original line number Diff line number Diff line Loading @@ -566,6 +566,10 @@ void FixNEB_spin::min_post_force(int /*vflag*/) if (NEBLongRange) error->all(FLERR,"NEB_spin long range option not yet active"); // test output length //printf("testi irep / plen: %d %g \n",ireplica,nlen); // exit calc. if first or last replica (no gneb force) if (ireplica == 0 || ireplica == nreplica-1) return ; Loading @@ -587,11 +591,12 @@ void FixNEB_spin::min_post_force(int /*vflag*/) MPI_Allreduce(&dot,&dotall,1,MPI_DOUBLE,MPI_SUM,world); dot=dotall; // for intermediate replica // calc. GNEB force prefactor if (ireplica == rclimber) prefactor = -2.0*dot; // for climbing replica else { if (NEBLongRange) { // for intermediate replica if (NEBLongRange) { error->all(FLERR,"Long Range NEB_spin climber option not yet active"); } else if (StandardNEB) { prefactor = -dot + kspring*(nlen-plen); Loading
src/SPIN/neb_spin.cpp +23 −1 Original line number Diff line number Diff line Loading @@ -15,6 +15,10 @@ Contributing authors: Julien Tranchida (SNL) Please cite the related publication: Bessarab, P. F., Uzdin, V. M., & Jónsson, H. (2015). Method for finding mechanism and activation energy of magnetic transitions, applied to skyrmion and antivortex annihilation. Computer Physics Communications, 196, 335-347. ------------------------------------------------------------------------- */ // lmptype.h must be first b/c this file uses MAXBIGINT and includes mpi.h Loading @@ -27,6 +31,7 @@ #include <cstdlib> #include <cstring> #include "neb_spin.h" #include "citeme.h" #include "compute.h" #include "force.h" #include "universe.h" Loading @@ -49,6 +54,21 @@ using namespace LAMMPS_NS; using namespace MathConst; static const char cite_neb_spin[] = "neb/spin command:\n\n" "@article{bessarab2015method,\n" "title={Method for finding mechanism and activation energy of " "magnetic transitions, applied to skyrmion and antivortex " "annihilation},\n" "author={Bessarab, P.F. and Uzdin, V.M. and J{\'o}nsson, H.},\n" "journal={Computer Physics Communications},\n" "volume={196},\n" "pages={335--347},\n" "year={2015},\n" "publisher={Elsevier}\n" "doi={10.1016/j.cpc.2015.07.001}\n" "}\n\n"; #define MAXLINE 256 #define CHUNK 1024 // 8 attributes: tag, spin norm, position (3), spin direction (3) Loading @@ -56,7 +76,9 @@ using namespace MathConst; /* ---------------------------------------------------------------------- */ NEB_spin::NEB_spin(LAMMPS *lmp) : Pointers(lmp) {} NEB_spin::NEB_spin(LAMMPS *lmp) : Pointers(lmp) { if (lmp->citeme) lmp->citeme->add(cite_neb_spin); } /* ---------------------------------------------------------------------- internal NEB_spin constructor, called from TAD Loading
