make xyz dumps print out current simulation time

2021-12-21 12:18:26 -07:00
parent ded48cc031
commit 576e787839
3 changed files with 23 additions and 12 deletions
--- a/src/dump_xyz.cpp
+++ b/src/dump_xyz.cpp
@ -131,11 +131,14 @@ void DumpXYZ::write_header(bigint n)
 {
  if (me == 0) {
    fprintf(fp,BIGINT_FORMAT "\n",n);
-    if (time_flag)
+    if (time_flag) {
+      double tcurrent = update->atime + 
+        (update->ntimestep-update->atimestep) + update->dt;
      fprintf(fp,"Atoms. Timestep: " BIGINT_FORMAT " Time: %f\n",
-              update->ntimestep, update->atime);
-    else
+              update->ntimestep, tcurrent);
+    } else {
      fprintf(fp,"Atoms. Timestep: " BIGINT_FORMAT "\n",update->ntimestep);
+    }
  }
 }