add support for adding an ITEM: TIME output to some dump files

src/COMPRESS/dump_atom_gz.cpp

@@ -112,6 +112,8 @@ void DumpAtomGZ::write_header(bigint ndump)
       ++unit_count;
       gzprintf(gzFp,"ITEM: UNITS\n%s\n",update->unit_style);
     }
+    if (time_flag) gzprintf(gzFp,"ITEM: TIME\n%.16g\n",compute_time());
+
     gzprintf(gzFp,"ITEM: TIMESTEP\n");
     gzprintf(gzFp,BIGINT_FORMAT "\n",update->ntimestep);
     gzprintf(gzFp,"ITEM: NUMBER OF ATOMS\n");

src/COMPRESS/dump_custom_gz.cpp

@@ -112,6 +112,8 @@ void DumpCustomGZ::write_header(bigint ndump)
       ++unit_count;
       gzprintf(gzFp,"ITEM: UNITS\n%s\n",update->unit_style);
     }
+    if (time_flag) gzprintf(gzFp,"ITEM: TIME\n%.16g\n",compute_time());
+
     gzprintf(gzFp,"ITEM: TIMESTEP\n");
     gzprintf(gzFp,BIGINT_FORMAT "\n",update->ntimestep);
     gzprintf(gzFp,"ITEM: NUMBER OF ATOMS\n");

src/COMPRESS/dump_local_gz.cpp

@@ -112,6 +112,8 @@ void DumpLocalGZ::write_header(bigint ndump)
       ++unit_count;
       gzprintf(gzFp,"ITEM: UNITS\n%s\n",update->unit_style);
     }
+    if (time_flag) gzprintf(gzFp,"ITEM: TIME\n%.16g\n",compute_time());
+
     gzprintf(gzFp,"ITEM: TIMESTEP\n");
     gzprintf(gzFp,BIGINT_FORMAT "\n",update->ntimestep);
     gzprintf(gzFp,"ITEM: NUMBER OF ATOMS\n");

src/dump.cpp

@@ -87,6 +87,7 @@ Dump::Dump(LAMMPS *lmp, int /*narg*/, char **arg) : Pointers(lmp)
   buffer_flag = 0;
   padflag = 0;
   pbcflag = 0;
+  time_flag = 0;
   unit_flag = 0;
   unit_count = 0;
   delay_flag = 0;
@@ -1123,6 +1124,13 @@ void Dump::modify_params(int narg, char **arg)
       }
       iarg += 2;
 
+    } else if (strcmp(arg[iarg],"time") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal dump_modify command");
+      if (strcmp(arg[iarg+1],"yes") == 0) time_flag = 1;
+      else if (strcmp(arg[iarg+1],"no") == 0) time_flag = 0;
+      else error->all(FLERR,"Illegal dump_modify command");
+      iarg += 2;
+
     } else if (strcmp(arg[iarg],"units") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal dump_modify command");
       if (strcmp(arg[iarg+1],"yes") == 0) unit_flag = 1;
@@ -1138,6 +1146,12 @@ void Dump::modify_params(int narg, char **arg)
   }
 }
 
+/* ---------------------------------------------------------------------- */
+
+double Dump::compute_time()
+{
+  return update->atime + (update->ntimestep - update->atimestep)*update->dt;
+}
 /* ----------------------------------------------------------------------
    return # of bytes of allocated memory
 ------------------------------------------------------------------------- */

src/dump.h

@@ -75,6 +75,7 @@ class Dump : protected Pointers {
   int sortcol;               // 0 to sort on ID, 1-N on columns
   int sortcolm1;             // sortcol - 1
   int sortorder;             // ASCEND or DESCEND
+  int time_flag;             // 1 if output accumulated time
   int unit_flag;             // 1 if dump should contain unit information
   int unit_count;            // # of times the unit information was written
   int delay_flag;            // 1 if delay output until delaystep
@@ -145,6 +146,7 @@ class Dump : protected Pointers {
   virtual int convert_string(int, double *) {return 0;}
   virtual void write_data(int, double *) = 0;
   void pbc_allocate();
+  double compute_time();
 
   void sort();
 #if defined(LMP_QSORT)

src/dump_atom.cpp

@@ -15,9 +15,9 @@
 #include <cstring>
 #include "domain.h"
 #include "atom.h"
-#include "update.h"
 #include "memory.h"
 #include "error.h"
+#include "update.h"
 
 using namespace LAMMPS_NS;
 
@@ -213,6 +213,8 @@ void DumpAtom::header_item(bigint ndump)
     ++unit_count;
     fprintf(fp,"ITEM: UNITS\n%s\n",update->unit_style);
   }
+  if (time_flag) fprintf(fp,"ITEM: TIME\n%.16g\n",compute_time());
+
   fprintf(fp,"ITEM: TIMESTEP\n");
   fprintf(fp,BIGINT_FORMAT "\n",update->ntimestep);
   fprintf(fp,"ITEM: NUMBER OF ATOMS\n");
@@ -232,6 +234,8 @@ void DumpAtom::header_item_triclinic(bigint ndump)
     ++unit_count;
     fprintf(fp,"ITEM: UNITS\n%s\n",update->unit_style);
   }
+  if (time_flag) fprintf(fp,"ITEM: TIME\n%.16g\n",compute_time());
+
   fprintf(fp,"ITEM: TIMESTEP\n");
   fprintf(fp,BIGINT_FORMAT "\n",update->ntimestep);
   fprintf(fp,"ITEM: NUMBER OF ATOMS\n");

src/dump_custom.cpp

@@ -20,14 +20,14 @@
 #include "region.h"
 #include "group.h"
 #include "input.h"
-#include "variable.h"
-#include "update.h"
 #include "modify.h"
 #include "compute.h"
 #include "fix.h"
 #include "fix_store.h"
 #include "memory.h"
 #include "error.h"
+#include "update.h"
+#include "variable.h"
 
 using namespace LAMMPS_NS;
 
@@ -424,6 +424,8 @@ void DumpCustom::header_item(bigint ndump)
     ++unit_count;
     fprintf(fp,"ITEM: UNITS\n%s\n",update->unit_style);
   }
+  if (time_flag) fprintf(fp,"ITEM: TIME\n%.16g\n",compute_time());
+
   fprintf(fp,"ITEM: TIMESTEP\n");
   fprintf(fp,BIGINT_FORMAT "\n",update->ntimestep);
   fprintf(fp,"ITEM: NUMBER OF ATOMS\n");
@@ -443,6 +445,8 @@ void DumpCustom::header_item_triclinic(bigint ndump)
     ++unit_count;
     fprintf(fp,"ITEM: UNITS\n%s\n",update->unit_style);
   }
+  if (time_flag) fprintf(fp,"ITEM: TIME\n%.16g\n",compute_time());
+
   fprintf(fp,"ITEM: TIMESTEP\n");
   fprintf(fp,BIGINT_FORMAT "\n",update->ntimestep);
   fprintf(fp,"ITEM: NUMBER OF ATOMS\n");

src/dump_local.cpp

@@ -260,6 +260,8 @@ void DumpLocal::write_header(bigint ndump)
       ++unit_count;
       fprintf(fp,"ITEM: UNITS\n%s\n",update->unit_style);
     }
+    if (time_flag) fprintf(fp,"ITEM: TIME\n%.16g\n",compute_time());
+
     fprintf(fp,"ITEM: TIMESTEP\n");
     fprintf(fp,BIGINT_FORMAT "\n",update->ntimestep);
     fprintf(fp,"ITEM: NUMBER OF %s\n",label);