Commit JT 031919

- bug with sk sim
- commit/push before pull up-to-date SPIN from master

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 <mpi.h>
 #include <cmath>
 #include <cstdlib>

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

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

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 <mpi.h>
 #include <cmath>
 #include "min_spinmin.h"

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