From 5bf395f4d73df7b9614c66dfd179e3c052c5099a Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 31 May 2011 22:36:53 +0000
Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6263
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/atom.cpp   |  2 +-
 src/force.cpp  |  2 +-
 src/input.cpp  | 73 ++++++++++++++++++++++++++++----------------
 src/input.h    |  5 +--
 src/lammps.cpp | 83 ++++++++++++++++++++++++++++----------------------
 src/lammps.h   |  4 +--
 src/modify.cpp |  4 +--
 src/output.cpp |  6 ++--
 src/update.cpp |  4 +--
 9 files changed, 107 insertions(+), 76 deletions(-)

diff --git a/src/atom.cpp b/src/atom.cpp
index 2293878c18..e1b459750b 100644
--- a/src/atom.cpp
+++ b/src/atom.cpp
@@ -287,7 +287,7 @@ void Atom::create_avec(const char *style, int narg, char **arg, char *suffix)
 AtomVec *Atom::new_avec(const char *style, int narg, char **arg,
 			char *suffix, int &sflag)
 {
-  if (suffix && lmp->accelerator) {
+  if (suffix && lmp->suffix_enable) {
     sflag = 1;
     char estyle[256];
     sprintf(estyle,"%s/%s",style,suffix);
diff --git a/src/force.cpp b/src/force.cpp
index eec52f22d4..b7891a37e5 100644
--- a/src/force.cpp
+++ b/src/force.cpp
@@ -144,7 +144,7 @@ void Force::create_pair(const char *style, char *suffix)
 
 Pair *Force::new_pair(const char *style, char *suffix, int &sflag)
 {
-  if (suffix && lmp->accelerator) {
+  if (suffix && lmp->suffix_enable) {
     sflag = 1;
     char estyle[256];
     sprintf(estyle,"%s/%s",style,suffix);
diff --git a/src/input.cpp b/src/input.cpp
index ca440d2e28..004cb22237 100644
--- a/src/input.cpp
+++ b/src/input.cpp
@@ -418,7 +418,6 @@ int Input::execute_command()
   else if (!strcmp(command,"shell")) shell();
   else if (!strcmp(command,"variable")) variable_command();
 
-  else if (!strcmp(command,"accelerator")) accelerator();
   else if (!strcmp(command,"angle_coeff")) angle_coeff();
   else if (!strcmp(command,"angle_style")) angle_style();
   else if (!strcmp(command,"atom_modify")) atom_modify();
@@ -449,6 +448,7 @@ int Input::execute_command()
   else if (!strcmp(command,"neigh_modify")) neigh_modify();
   else if (!strcmp(command,"neighbor")) neighbor_command();
   else if (!strcmp(command,"newton")) newton();
+  else if (!strcmp(command,"package")) package();
   else if (!strcmp(command,"pair_coeff")) pair_coeff();
   else if (!strcmp(command,"pair_modify")) pair_modify();
   else if (!strcmp(command,"pair_style")) pair_style();
@@ -459,6 +459,7 @@ int Input::execute_command()
   else if (!strcmp(command,"restart")) restart();
   else if (!strcmp(command,"run_style")) run_style();
   else if (!strcmp(command,"special_bonds")) special_bonds();
+  else if (!strcmp(command,"suffix")) suffix();
   else if (!strcmp(command,"thermo")) thermo();
   else if (!strcmp(command,"thermo_modify")) thermo_modify();
   else if (!strcmp(command,"thermo_style")) thermo_style();
@@ -803,27 +804,6 @@ void Input::variable_command()
    one function for each LAMMPS-specific input script command
 ------------------------------------------------------------------------- */
 
-void Input::accelerator()
-{
-  if (domain->box_exist) 
-    error->all("Accelerator command after simulation box is defined");
-  if (narg < 1) error->all("Illegal accelerator command");
-
-  if (strcmp(arg[0],"off") == 0) {
-    if (narg != 1) error->all("Illegal accelerator command");
-    lmp->accelerator = 0;
-    return;
-  } else if (strcmp(arg[0],"on") == 0) {
-    if (narg != 1) error->all("Illegal accelerator command");
-    lmp->accelerator = 1;
-    return;
-  } else if (strcmp(arg[0],"cuda") == 0) {
-    if (!lmp->cuda) error->all("Accelerator cuda command without "
-			       "USER-CUDA package installed");
-    lmp->cuda->accelerator(narg-1,&arg[1]);
-  } else error->all("Illegal accelerator command");
-}
-
 /* ---------------------------------------------------------------------- */
 
 void Input::angle_coeff()
@@ -862,7 +842,7 @@ void Input::atom_style()
   if (narg < 1) error->all("Illegal atom_style command");
   if (domain->box_exist) 
     error->all("Atom_style command after simulation box is defined");
-  atom->create_avec(arg[0],narg-1,&arg[1],lmp->asuffix);
+  atom->create_avec(arg[0],narg-1,&arg[1],lmp->suffix);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -909,7 +889,7 @@ void Input::communicate()
 
 void Input::compute()
 {
-  modify->add_compute(narg,arg,lmp->asuffix);
+  modify->add_compute(narg,arg,lmp->suffix);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -987,7 +967,7 @@ void Input::dump_modify()
 
 void Input::fix()
 {
-  modify->add_fix(narg,arg,lmp->asuffix);
+  modify->add_fix(narg,arg,lmp->suffix);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -1127,6 +1107,21 @@ void Input::newton()
 
 /* ---------------------------------------------------------------------- */
 
+void Input::package()
+{
+  if (domain->box_exist) 
+    error->all("Package command after simulation box is defined");
+  if (narg < 1) error->all("Illegal package command");
+
+  if (strcmp(arg[0],"cuda") == 0) {
+    if (!lmp->cuda)
+      error->all("Package cuda command without USER-CUDA installed");
+    lmp->cuda->accelerator(narg-1,&arg[1]);
+  } else error->all("Illegal package command");
+}
+
+/* ---------------------------------------------------------------------- */
+
 void Input::pair_coeff()
 {
   if (domain->box_exist == 0)
@@ -1157,7 +1152,7 @@ void Input::pair_style()
     force->pair->settings(narg-1,&arg[1]);
     return;
   }
-  force->create_pair(arg[0],lmp->asuffix);
+  force->create_pair(arg[0],lmp->suffix);
   if (force->pair) force->pair->settings(narg-1,&arg[1]);
 }
 
@@ -1216,7 +1211,7 @@ void Input::run_style()
 {
   if (domain->box_exist == 0)
     error->all("Run_style command before simulation box is defined");
-  update->create_integrate(narg,arg,lmp->asuffix);
+  update->create_integrate(narg,arg,lmp->suffix);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -1252,6 +1247,30 @@ void Input::special_bonds()
 
 /* ---------------------------------------------------------------------- */
 
+void Input::suffix()
+{
+  if (narg != 1) error->all("Illegal package command");
+
+  if (strcmp(arg[0],"off") == 0) lmp->suffix_enable = 0;
+  else if (strcmp(arg[0],"on") == 0) lmp->suffix_enable = 1;
+  else if (strcmp(arg[0],"opt") == 0 || strcmp(arg[0],"gpu") == 0 ||
+	   strcmp(arg[0],"cuda") == 0) {
+    delete [] lmp->suffix;
+    int n = strlen(arg[0]) + 1;
+    lmp->suffix = new char[n];
+    strcpy(lmp->suffix,arg[0]);
+    lmp->suffix_enable = 1;
+
+    if (!lmp->cuda && strcmp(lmp->suffix,"cuda") == 0)
+      error->all("Cannot use suffix cuda without USER-CUDA installed");
+    if (lmp->cuda && strcmp(lmp->suffix,"cuda") != 0 && me == 0)
+      error->warning("Non-cuda suffix used with USER-CUDA mode enabled");
+
+  } else error->all("Illegal suffix command");
+}
+
+/* ---------------------------------------------------------------------- */
+
 void Input::thermo()
 {
   if (narg != 1) error->all("Illegal thermo command");
diff --git a/src/input.h b/src/input.h
index 2aac7e9646..2e3259b9fe 100644
--- a/src/input.h
+++ b/src/input.h
@@ -61,8 +61,7 @@ class Input : protected Pointers {
   void shell();
   void variable_command();
 
-  void accelerator();          // LAMMPS commands
-  void angle_coeff();
+  void angle_coeff();          // LAMMPS commands
   void angle_style();
   void atom_modify();
   void atom_style();
@@ -92,6 +91,7 @@ class Input : protected Pointers {
   void neigh_modify();
   void neighbor_command();
   void newton();
+  void package();
   void pair_coeff();
   void pair_modify();
   void pair_style();
@@ -102,6 +102,7 @@ class Input : protected Pointers {
   void restart();
   void run_style();
   void special_bonds();
+  void suffix();
   void thermo();
   void thermo_modify();
   void thermo_style();
diff --git a/src/lammps.cpp b/src/lammps.cpp
index bc3134d5d0..6c3364fe88 100644
--- a/src/lammps.cpp
+++ b/src/lammps.cpp
@@ -50,32 +50,16 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator)
   screen = NULL;
   logfile = NULL;
 
-  // create CUDA class if USER-CUDA installed, else dummy
-
-  cuda = new Cuda(this);
-  if (!cuda->cuda_exists) {
-    delete cuda;
-    cuda = NULL;
-  }
-
   // parse input switches
 
   int inflag = 0;
   int screenflag = 0;
   int logflag = 0;
-
-  if (cuda) {
-    int n = strlen("cuda") + 1;
-    asuffix = new char[n];
-    strcpy(asuffix,"cuda");
-    accelerator = 1;
-  } else {
-    asuffix = NULL;
-    accelerator = 0;
-  }
+  int cudaflag = -1;
+  suffix = NULL;
+  suffix_enable = 0;
 
   int iarg = 1;
-
   while (iarg < narg) {
     if (strcmp(arg[iarg],"-partition") == 0 || 
 	strcmp(arg[iarg],"-p") == 0) {
@@ -92,7 +76,7 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator)
       inflag = iarg + 1;
       iarg += 2;
     } else if (strcmp(arg[iarg],"-screen") == 0 || 
-	       strcmp(arg[iarg],"-s") == 0) {
+	       strcmp(arg[iarg],"-sc") == 0) {
       if (iarg+2 > narg) error->universe_all("Invalid command-line argument");
       screenflag = iarg + 1;
       iarg += 2;
@@ -110,23 +94,25 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator)
 	       strcmp(arg[iarg],"-e") == 0) {
       if (iarg+2 > narg) error->universe_all("Invalid command-line argument");
       iarg += 2;
-    } else if (strcmp(arg[iarg],"-accel") == 0 || 
-	       strcmp(arg[iarg],"-a") == 0) {
+    } else if (strcmp(arg[iarg],"-cuda") == 0 || 
+	       strcmp(arg[iarg],"-c") == 0) {
       if (iarg+2 > narg) error->universe_all("Invalid command-line argument");
-      if (strcmp(arg[iarg+1],"none") == 0) {
-	delete [] asuffix;
-	asuffix = NULL;
-	accelerator = 0;
-      } else if (strcmp(arg[iarg+1],"opt") == 0 ||
-		 strcmp(arg[iarg+1],"gpu") == 0 ||
-		 strcmp(arg[iarg+1],"cuda") == 0) {
+      if (strcmp(arg[iarg+1],"on") == 0) cudaflag = 1;
+      else if (strcmp(arg[iarg+1],"off") == 0) cudaflag = 0;
+      else error->universe_all("Invalid command-line argument");
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"-suffix") == 0 || 
+	       strcmp(arg[iarg],"-sf") == 0) {
+      if (iarg+2 > narg) error->universe_all("Invalid command-line argument");
+      if (strcmp(arg[iarg+1],"opt") == 0 ||
+	  strcmp(arg[iarg+1],"gpu") == 0 ||
+	  strcmp(arg[iarg+1],"cuda") == 0) {
+	delete [] suffix;
 	int n = strlen(arg[iarg+1]) + 1;
-	asuffix = new char[n];
-	strcpy(asuffix,arg[iarg+1]);
-	accelerator = 1;
+	suffix = new char[n];
+	strcpy(suffix,arg[iarg+1]);
+	suffix_enable = 1;
       }
-      if (strcmp(asuffix,"cuda") == 0 && !cuda)
-	error->all("Cannot use -a cuda without USER-CUDA package installed");
       iarg += 2;
     } else error->universe_all("Invalid command-line argument");
   }
@@ -297,6 +283,31 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator)
   if (mpisize != sizeof(bigint))
       error->all("MPI_LMP_BIGINT and bigint in lmptype.h are not compatible");
 
+  // create CUDA class if USER-CUDA installed, unless explicitly switched off
+  // instantiation creates dummy CUDA class if USER-CUDA is not installed
+
+  if (cudaflag == 0) {
+    cuda = NULL;
+    if (suffix && strcmp(suffix,"cuda") == 0)
+      error->all("Cannot use -suffix cuda without USER-CUDA installed");
+  } else if (cudaflag == 1) {
+    cuda = new Cuda(this);
+    if (!cuda->cuda_exists)
+      error->all("Cannot use -cuda on without USER-CUDA installed");
+  } else {
+    cuda = new Cuda(this);
+    if (!cuda->cuda_exists) {
+      delete cuda;
+      cuda = NULL;
+    }
+  }
+  
+  int me;
+  MPI_Comm_rank(world,&me);
+  if (cuda && me == 0) error->message("USER-CUDA mode is enabled");
+  if (cuda && suffix && strcmp(suffix,"cuda") != 0 && me == 0)
+    error->warning("Non-cuda suffix used with USER-CUDA mode enabled");
+
   // allocate input class now that MPI is fully setup
 
   input = new Input(this,narg,arg);
@@ -328,8 +339,8 @@ LAMMPS::~LAMMPS()
 
   if (world != universe->uworld) MPI_Comm_free(&world);
 
-  delete [] asuffix;
   delete cuda;
+  delete [] suffix;
 
   delete input;
   delete universe;
@@ -340,7 +351,7 @@ LAMMPS::~LAMMPS()
 /* ----------------------------------------------------------------------
    allocate single instance of top-level classes
    fundamental classes are allocated in constructor
-   some classes have accelerator variants
+   some classes have package variants
 ------------------------------------------------------------------------- */
 
 void LAMMPS::create()
diff --git a/src/lammps.h b/src/lammps.h
index 930eebbab2..71408cc1ef 100644
--- a/src/lammps.h
+++ b/src/lammps.h
@@ -42,8 +42,8 @@ class LAMMPS {
   FILE *screen;                  // screen output
   FILE *logfile;                 // logfile
 
-  char *asuffix;                 // accelerator suffix
-  int accelerator;               // 1 if asuffix enabled, 0 if disabled
+  char *suffix;                  // suffix to add to input script style names
+  int suffix_enable;             // 1 if suffix enabled, 0 if disabled
   class Cuda *cuda;              // CUDA accelerator class
 
   LAMMPS(int, char **, MPI_Comm);
diff --git a/src/modify.cpp b/src/modify.cpp
index 35a05a742a..89bed8d535 100644
--- a/src/modify.cpp
+++ b/src/modify.cpp
@@ -640,7 +640,7 @@ void Modify::add_fix(int narg, char **arg, char *suffix)
 
   int success = 0;
 
-  if (suffix && lmp->accelerator) {
+  if (suffix && lmp->suffix_enable) {
     char estyle[256];
     sprintf(estyle,"%s/%s",arg[2],suffix);
     success = 1;
@@ -784,7 +784,7 @@ void Modify::add_compute(int narg, char **arg, char *suffix)
 
   int success = 0;
 
-  if (suffix && lmp->accelerator) {
+  if (suffix && lmp->suffix_enable) {
     char estyle[256];
     sprintf(estyle,"%s/%s",arg[2],suffix);
     success = 1;
diff --git a/src/output.cpp b/src/output.cpp
index b376ff5757..de7ed5baa6 100644
--- a/src/output.cpp
+++ b/src/output.cpp
@@ -53,18 +53,18 @@ Output::Output(LAMMPS *lmp) : Pointers(lmp)
   newarg[0] = (char *) "thermo_temp";
   newarg[1] = (char *) "all";
   newarg[2] = (char *) "temp";
-  modify->add_compute(3,newarg,lmp->asuffix);
+  modify->add_compute(3,newarg,lmp->suffix);
 
   newarg[0] = (char *) "thermo_press";
   newarg[1] = (char *) "all";
   newarg[2] = (char *) "pressure";
   newarg[3] = (char *) "thermo_temp";
-  modify->add_compute(4,newarg,lmp->asuffix);
+  modify->add_compute(4,newarg,lmp->suffix);
 
   newarg[0] = (char *) "thermo_pe";
   newarg[1] = (char *) "all";
   newarg[2] = (char *) "pe";
-  modify->add_compute(3,newarg,lmp->asuffix);
+  modify->add_compute(3,newarg,lmp->suffix);
 
   delete [] newarg;
 
diff --git a/src/update.cpp b/src/update.cpp
index 628a22bf11..d6f8758a47 100644
--- a/src/update.cpp
+++ b/src/update.cpp
@@ -59,7 +59,7 @@ Update::Update(LAMMPS *lmp) : Pointers(lmp)
   minimize = NULL;
 
   str = (char *) "verlet";
-  create_integrate(1,&str,lmp->asuffix);
+  create_integrate(1,&str,lmp->suffix);
 
   str = (char *) "cg";
   create_minimize(1,&str);
@@ -222,7 +222,7 @@ void Update::new_integrate(char *style, int narg, char **arg,
 {
   int success = 0;
 
-  if (suffix && lmp->accelerator) {
+  if (suffix && lmp->suffix_enable) {
     sflag = 1;
     char estyle[256];
     sprintf(estyle,"%s/%s",style,suffix);