From b0ed4d24096f9b4acdb6ca64e67893c7928fb006 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 2 Mar 2010 22:52:27 +0000
Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3860
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/dump.cpp   | 20 +++++++++++++-------
 src/dump.h     |  1 +
 src/output.cpp |  9 +++++++--
 3 files changed, 21 insertions(+), 9 deletions(-)

diff --git a/src/dump.cpp b/src/dump.cpp
index f61097967d..8723627ec5 100644
--- a/src/dump.cpp
+++ b/src/dump.cpp
@@ -48,10 +48,10 @@ Dump::Dump(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
   filename = new char[n];
   strcpy(filename,arg[4]);
 
+  first_flag = 0;
   flush_flag = 1;
   format = NULL;
   format_user = NULL;
-
   clearstep = 0;
   sort_flag = 0;
   append_flag = 0;
@@ -252,6 +252,18 @@ void Dump::modify_params(int narg, char **arg)
 	if (strcmp(id,output->dump[idump]->id) == 0) break;
       output->dump_every[idump] = n;
       iarg += 2;
+    } else if (strcmp(arg[iarg],"first") == 0) {
+      if (iarg+2 > narg) error->all("Illegal dump_modify command");
+      if (strcmp(arg[iarg+1],"yes") == 0) first_flag = 1;
+      else if (strcmp(arg[iarg+1],"no") == 0) first_flag = 0;
+      else error->all("Illegal dump_modify command");
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"flush") == 0) {
+      if (iarg+2 > narg) error->all("Illegal dump_modify command");
+      if (strcmp(arg[iarg+1],"yes") == 0) flush_flag = 1;
+      else if (strcmp(arg[iarg+1],"no") == 0) flush_flag = 0;
+      else error->all("Illegal dump_modify command");
+      iarg += 2;
     } else if (strcmp(arg[iarg],"format") == 0) {
       if (iarg+2 > narg) error->all("Illegal dump_modify command");
       delete [] format_user;
@@ -262,12 +274,6 @@ void Dump::modify_params(int narg, char **arg)
 	strcpy(format_user,arg[iarg+1]);
       }
       iarg += 2;
-    } else if (strcmp(arg[iarg],"flush") == 0) {
-      if (iarg+2 > narg) error->all("Illegal dump_modify command");
-      if (strcmp(arg[iarg+1],"yes") == 0) flush_flag = 1;
-      else if (strcmp(arg[iarg+1],"no") == 0) flush_flag = 0;
-      else error->all("Illegal dump_modify command");
-      iarg += 2;
     } else if (strcmp(arg[iarg],"sort") == 0) {
       if (iarg+2 > narg) error->all("Illegal dump_modify command");
       if (strcmp(arg[iarg+1],"yes") == 0) sort_flag = 1;
diff --git a/src/dump.h b/src/dump.h
index fec33b4d00..b6029518bd 100644
--- a/src/dump.h
+++ b/src/dump.h
@@ -33,6 +33,7 @@ class Dump : protected Pointers {
   int multiproc;             // 0 = proc 0 writes for all, 1 = one file/proc
 
   int header_flag;           // 0 = item, 2 = xyz
+  int first_flag;            // 0 if no initial dump, 1 if yes initial dump
   int flush_flag;            // 0 if no flush, 1 if flush every dump
   int sort_flag;             // 1 if write in sorted order, 0 if not
   int append_flag;           // 1 if open file in append mode, 0 if not
diff --git a/src/output.cpp b/src/output.cpp
index 6ed58fa032..c71caba8d5 100644
--- a/src/output.cpp
+++ b/src/output.cpp
@@ -132,11 +132,16 @@ void Output::setup(int flag)
   // if no dumps, set next_dump_any to last+1 so will not influence next
   // wrap dumps that invoke computes with clear/add
 
+  int writeflag;
+
   if (ndump && update->restrict_output == 0) {
     for (int idump = 0; idump < ndump; idump++) {
       if (dump[idump]->clearstep) modify->clearstep_compute();
-      if ((ntimestep % dump_every[idump] == 0 && 
-	  last_dump[idump] != ntimestep) || last_dump[idump] < 0) {
+      writeflag = 0;
+      if (ntimestep % dump_every[idump] == 0 && last_dump[idump] != ntimestep)
+	writeflag = 1;
+      if (last_dump[idump] < 0 && dump[idump]->first_flag == 1) writeflag = 1;
+      if (writeflag) {
 	dump[idump]->write();
 	last_dump[idump] = ntimestep;
       }