added -restart2dump command-line option

doc/src/Run_options.txt

@@ -24,8 +24,9 @@ letter abbreviation can be used:
 "-p or -partition"_#partition
 "-pl or -plog"_#plog
 "-ps or -pscreen"_#pscreen
-"-r or -restart"_#restart
 "-ro or -reorder"_#reorder
+"-r2data or -restart2data"_#restart2data
+"-r2dump or -restart2dump"_#restart2dump
 "-sc or -screen"_#screen
 "-sf or -suffix"_#suffix
 "-v or -var"_#var :ul
@@ -280,34 +281,6 @@ specified by the -screen command-line option.
 
 :line
 
-[-restart restartfile {remap} datafile keyword value ...] :link(restart)
-
-Convert the restart file into a data file and immediately exit.  This
-is the same operation as if the following 2-line input script were
-run:
-
-read_restart restartfile {remap}
-write_data datafile keyword value ... :pre
-
-Note that the specified restartfile and datafile can have wild-card
-characters ("*",%") as described by the
-"read_restart"_read_restart.html and "write_data"_write_data.html
-commands.  But a filename such as file.* will need to be enclosed in
-quotes to avoid shell expansion of the "*" character.
-
-Note that following restartfile, the optional flag {remap} can be
-used.  This has the same effect as adding it to the
-"read_restart"_read_restart.html command, as explained on its doc
-page.  This is only useful if the reading of the restart file triggers
-an error that atoms have been lost.  In that case, use of the remap
-flag should allow the data file to still be produced.
-
-Also note that following datafile, the same optional keyword/value
-pairs can be listed as used by the "write_data"_write_data.html
-command.
-
-:line
-
 [-reorder] :link(reorder)
 
 This option has 2 forms:
@@ -381,6 +354,77 @@ the LAMMPS simulation domain.
 
 :line
 
+[-restart2data restartfile (remap) datafile keyword value ...] :link(restart2data)
+
+Convert the restart file into a data file and immediately exit.  This
+is the same operation as if the following 2-line input script were
+run:
+
+read_restart restartfile (remap)
+write_data datafile keyword value ... :pre
+
+Note that the specified restartfile and/or datafile can have the
+wild-card character "*".  The restartfile can also have the wild-card
+character "%".  The meaning of these characters is explained on the
+"read_restart"_read_restart.html and "write_data"_write_data.html doc
+pages.  The use of "%" means that a parallel restart file can be read.
+Note that a filename such as file.* will need to be enclosed in quotes
+to avoid shell expansion of the "*" character.
+
+Note that following restartfile, the optional word "remap" can be
+used.  This has the effect of adding it to the
+"read_restart"_read_restart.html command, as explained on its doc
+page.  This is useful if reading the restart file triggers an error
+that atoms have been lost.  In that case, use of the remap flag should
+allow the data file to still be produced.
+
+The syntax following restartfile (or remap), namely
+
+datafile keyword value ... :pre
+
+is identical to the arguments of the "write_data"_write_data.html
+command.  See its doc page for details.  This includes its
+optional keyword/value settings.
+
+:line
+
+[-restart2dump restartfile {remap} group-ID dumpstyle dumpfile arg1 arg2 ...] :link(restart2dump)
+
+Convert the restart file into a dump file and immediately exit.  This
+is the same operation as if the following 2-line input script were
+run:
+
+read_restart restartfile (remap)
+write_dump group-ID dumpstyle dumpfile arg1 arg2 ... :pre
+
+Note that the specified restartfile and dumpfile can have wild-card
+characters ("*","%") as explained on the
+"read_restart"_read_restart.html and "write_dump"_write_dump.html doc
+pages.  The use of "%" means that a parallel restart file and/or
+parallel dump file can be read and/or written.  Note that a filename
+such as file.* will need to be enclosed in quotes to avoid shell
+expansion of the "*" character.
+
+Note that following restartfile, the optional word "remap" can be
+used.  This has the effect as adding it to the
+"read_restart"_read_restart.html command, as explained on its doc
+page.  This is useful if reading the restart file triggers an error
+that atoms have been lost.  In that case, use of the remap flag should
+allow the dump file to still be produced.
+
+The syntax following restartfile (or remap), namely
+
+group-ID dumpstyle dumpfile arg1 arg2 ... :pre
+
+is identical to the arguments of the "write_dump"_write_dump.html
+command.  See its doc page for details.  This includes what per-atom
+fields are written to the dump file and optional dump_modify settings,
+including ones that affect how parallel dump files are written, e.g.
+the {nfile} and {fileper} keywords.  See the
+"dump_modify"_dump_modify.html doc page for details.
+
+:line
+
 [-screen file] :link(screen)
 
 Specify a file for LAMMPS to write its screen information to.  In

src/lammps.cpp

@@ -121,8 +121,9 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator)
   int partscreenflag = 0;
   int partlogflag = 0;
   int kokkosflag = 0;
-  int restartflag = 0;
+  int restart2data = 0;
-  int restartremapflag = 0;
+  int restart2dump = 0;
+  int restartremap = 0;
   int citeflag = 1;
   int helpflag = 0;
 
@@ -132,9 +133,8 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator)
   else exename = NULL;
   packargs = NULL;
   num_package = 0;
-  char *rfile = NULL;
+  char *restartfile = NULL;
-  char *dfile = NULL;
+  int wfirst,wlast;
-  int wdfirst,wdlast;
   int kkfirst,kklast;
 
   int npack = 0;
@@ -248,26 +248,49 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator)
       universe->reorder(arg[iarg+1],arg[iarg+2]);
       iarg += 3;
 
-    } else if (strcmp(arg[iarg],"-restart") == 0 ||
+    } else if (strcmp(arg[iarg],"-restart2data") == 0 ||
-               strcmp(arg[iarg],"-r") == 0) {
+               strcmp(arg[iarg],"-r2data") == 0) {
       if (iarg+3 > narg)
         error->universe_all(FLERR,"Invalid command-line argument");
-      restartflag = 1;
+      if (restart2dump)
-      rfile = arg[iarg+1];
+        error->universe_all(FLERR,
-      dfile = arg[iarg+2];
+                            "Cannot use both -restart2data and -restart2dump");
+      restart2data = 1;
+      restartfile = arg[iarg+1];
       // check for restart remap flag
-      if (strcmp(dfile,"remap") == 0) {
+      if (strcmp(arg[iarg+2],"remap") == 0) {
         if (iarg+4 > narg)
           error->universe_all(FLERR,"Invalid command-line argument");
-        restartremapflag = 1;
+        restartremap = 1;
-        dfile = arg[iarg+3];
         iarg++;
       }
-      iarg += 3;
+      iarg += 2;
-      // delimit any extra args for the write_data command
+      // delimit args for the write_data command
-      wdfirst = iarg;
+      wfirst = iarg;
       while (iarg < narg && arg[iarg][0] != '-') iarg++;
-      wdlast = iarg;
+      wlast = iarg;
+
+    } else if (strcmp(arg[iarg],"-restart2dump") == 0 ||
+               strcmp(arg[iarg],"-r2dump") == 0) {
+      if (iarg+3 > narg)
+        error->universe_all(FLERR,"Invalid command-line argument");
+      if (restart2data)
+        error->universe_all(FLERR,
+                            "Cannot use both -restart2data and -restart2dump");
+      restart2dump = 1;
+      restartfile = arg[iarg+1];
+      // check for restart remap flag
+      if (strcmp(arg[iarg+2],"remap") == 0) {
+        if (iarg+4 > narg)
+          error->universe_all(FLERR,"Invalid command-line argument");
+        restartremap = 1;
+        iarg++;
+      }
+      iarg += 2;
+      // delimit args for the write_dump command
+      wfirst = iarg;
+      while (iarg < narg && arg[iarg][0] != '-') iarg++;
+      wlast = iarg;
 
     } else if (strcmp(arg[iarg],"-screen") == 0 ||
                strcmp(arg[iarg],"-sc") == 0) {
@@ -547,6 +570,7 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator)
   input = new Input(this,narg,arg);
 
   // copy package cmdline arguments
+
   if (npack > 0) {
     num_package = npack;
     packargs = new char**[npack];
@@ -573,19 +597,21 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator)
     error->done(0);
   }
 
-  // if restartflag set, invoke 2 commands and quit
+  // if either restart conversion option was used, invoke 2 commands and quit
-  // add args between wdfirst and wdlast to write_data command
+  // add args between wfirst and wlast to write_data or write_data command
-  // also add "noinit" to prevent write_data from doing system init
+  // add "noinit" to write_data to prevent a system init
+  // write_dump will just give a warning message about no init
 
-  if (restartflag) {
+  if (restart2data || restart2dump) {
-    char cmd[128];
+    char cmd[256];
-    snprintf(cmd,128,"read_restart %s\n",rfile);
+    snprintf(cmd,256,"read_restart %s\n",restartfile);
-    if (restartremapflag) strcat(cmd," remap\n");
+    if (restartremap) strcat(cmd," remap\n");
     input->one(cmd);
-    snprintf(cmd,128,"write_data %s",dfile);
+    if (restart2data) snprintf(cmd,256,"write_data");
-    for (iarg = wdfirst; iarg < wdlast; iarg++)
+    else snprintf(cmd,256,"write_dump");
+    for (iarg = wfirst; iarg < wlast; iarg++)
       sprintf(&cmd[strlen(cmd)]," %s",arg[iarg]);
-    strcat(cmd," noinit\n");
+    if (restart2data) strcat(cmd," noinit\n");
     input->one(cmd);
     error->done(0);
   }