Adding bpm pair write data method, blocking unreadable vol atom property in bond

src/BPM/bond_bpm_spring.cpp

@@ -450,7 +450,7 @@ void BondBPMSpring::init_style()
 
   if (volume_flag && !id_fix_prop_bond) {
     id_fix_prop_bond = utils::strdup("BOND_BPM_SPRING_FIX_PROP_ATOM");
-    modify->add_fix(fmt::format("{} all property/atom d_vol d_vol0 ghost yes", id_fix_prop_bond));
+    modify->add_fix(fmt::format("{} all property/atom d_vol d_vol0 ghost yes writedata no", id_fix_prop_bond));
 
     int tmp1, tmp2;
     index_vol = atom->find_custom("vol", tmp1, tmp2);

src/BPM/pair_bpm_spring.cpp

@@ -29,6 +29,7 @@ using namespace LAMMPS_NS;
 
 PairBPMSpring::PairBPMSpring(LAMMPS *_lmp) : Pair(_lmp), k(nullptr), ka(nullptr), cut(nullptr), gamma(nullptr)
 {
+  writedata = 1;
   anharmonic_flag = 0;
 }
 
@@ -327,6 +328,38 @@ void PairBPMSpring::read_restart_settings(FILE *fp)
   MPI_Bcast(&anharmonic_flag, 1, MPI_INT, 0, world);
 }
 
+/* ----------------------------------------------------------------------
+   proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void PairBPMSpring::write_data(FILE *fp)
+{
+  if (anharmonic_flag) {
+    for (int i = 1; i <= atom->ntypes; i++)
+      fprintf(fp, "%d %g %g %g %g\n", i, k[i][i], cut[i][i], gamma[i][i], ka[i][i]);
+  } else {
+    for (int i = 1; i <= atom->ntypes; i++)
+      fprintf(fp, "%d %g %g %g\n", i, k[i][i], cut[i][i], gamma[i][i]);
+  }
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes all pairs to data file
+------------------------------------------------------------------------- */
+
+void PairBPMSpring::write_data_all(FILE *fp)
+{
+  if (anharmonic_flag) {
+    for (int i = 1; i <= atom->ntypes; i++)
+      for (int j = i; j <= atom->ntypes; j++)
+        fprintf(fp, "%d %d %g %g %g %g\n", i, j, k[i][j], cut[i][j], gamma[i][j], ka[i][j]);
+  } else {
+    for (int i = 1; i <= atom->ntypes; i++)
+      for (int j = i; j <= atom->ntypes; j++)
+        fprintf(fp, "%d %d %g %g %g\n", i, j, k[i][j], cut[i][j], gamma[i][j]);
+  }
+}
+
 /* ---------------------------------------------------------------------- */
 
 double PairBPMSpring::single(int i, int j, int itype, int jtype, double rsq, double /*factor_coul*/,

src/BPM/pair_bpm_spring.h

@@ -37,6 +37,8 @@ class PairBPMSpring : public Pair {
   void read_restart(FILE *) override;
   void write_restart_settings(FILE *) override;
   void read_restart_settings(FILE *) override;
+  void write_data(FILE *) override;
+  void write_data_all(FILE *) override;
   double single(int, int, int, int, double, double, double, double &) override;
 
  protected: