diff --git a/src/REPLICA/fix_neb_spin.cpp b/src/REPLICA/fix_neb_spin.cpp index 95d5e19f25..610e6d2fe5 100644 --- a/src/REPLICA/fix_neb_spin.cpp +++ b/src/REPLICA/fix_neb_spin.cpp @@ -11,6 +11,12 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +/* ------------------------------------------------------------------------ + Contributing authors: Julien Tranchida (SNL) + + Please cite the related publication: +------------------------------------------------------------------------- */ + #include #include #include diff --git a/src/REPLICA/fix_neb_spin.h b/src/REPLICA/fix_neb_spin.h index c70f35ae2d..9bbacc8bf0 100644 --- a/src/REPLICA/fix_neb_spin.h +++ b/src/REPLICA/fix_neb_spin.h @@ -13,7 +13,6 @@ #ifdef FIX_CLASS -//FixStyle(neb,FixNEB) FixStyle(neb/spin,FixNEB_spin) #else @@ -36,8 +35,6 @@ class FixNEB_spin : public Fix { void init(); void min_setup(int); void min_post_force(int); - //void advance_spins(double); - //double evaluate_dt(); private: int me,nprocs,nprocs_universe; @@ -60,13 +57,11 @@ class FixNEB_spin : public Fix { int maxlocal; // size of xprev,xnext,tangent arrays double *nlenall; double **xprev,**xnext,**fnext; - // spin quantities double **spprev,**spnext,**fmnext; double **springF; double **tangent; double **xsend,**xrecv; // coords to send/recv to/from other replica double **fsend,**frecv; // coords to send/recv to/from other replica - // spin quantities double **spsend,**sprecv; // sp to send/recv to/from other replica double **fmsend,**fmrecv; // fm to send/recv to/from other replica tagint *tagsend,*tagrecv; // ditto for atom IDs @@ -74,7 +69,6 @@ class FixNEB_spin : public Fix { // info gathered from all procs in my replica double **xsendall,**xrecvall; // coords to send/recv to/from other replica double **fsendall,**frecvall; // force to send/recv to/from other replica - // spin quantities double **spsendall,**sprecvall; // sp to send/recv to/from other replica double **fmsendall,**fmrecvall; // fm to send/recv to/from other replica tagint *tagsendall,*tagrecvall; // ditto for atom IDs diff --git a/src/REPLICA/neb_spin.cpp b/src/REPLICA/neb_spin.cpp index 6681bf56ad..38f5b530da 100644 --- a/src/REPLICA/neb_spin.cpp +++ b/src/REPLICA/neb_spin.cpp @@ -11,6 +11,12 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +/* ------------------------------------------------------------------------ + Contributing authors: Julien Tranchida (SNL) + + Please cite the related publication: +------------------------------------------------------------------------- */ + // lmptype.h must be first b/c this file uses MAXBIGINT and includes mpi.h // due to OpenMPI bug which sets INT64_MAX via its mpi.h // before lmptype.h can set flags to insure it is done correctly diff --git a/src/SPIN/min_spinmin.cpp b/src/SPIN/min_spinmin.cpp index cdd0d45287..808a5359bc 100644 --- a/src/SPIN/min_spinmin.cpp +++ b/src/SPIN/min_spinmin.cpp @@ -11,6 +11,12 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +/* ------------------------------------------------------------------------ + Contributing authors: Julien Tranchida (SNL) + + Please cite the related publication: +------------------------------------------------------------------------- */ + #include #include #include "min_spinmin.h" diff --git a/src/SPIN/pair_spin_dmi.cpp b/src/SPIN/pair_spin_dmi.cpp index 18682fdb9f..0862e5c618 100644 --- a/src/SPIN/pair_spin_dmi.cpp +++ b/src/SPIN/pair_spin_dmi.cpp @@ -173,8 +173,9 @@ void PairSpinDmi::init_style() if (strcmp(modify->fix[ifix]->style,"nve/spin") == 0) break; ifix++; } - if (ifix == modify->nfix) - error->all(FLERR,"pair/spin style requires nve/spin"); + // test remove if test + //if (ifix == modify->nfix) + // error->all(FLERR,"pair/spin style requires nve/spin"); // get the lattice_flag from nve/spin