git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6724 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/Depend.sh

@@ -1,7 +1,9 @@
-# Depend.sh = Install/unInstall files from dependent packages
+# Depend.sh = Install/unInstall files for dependent packages
 # only Install/unInstall if dependent package is already installed
+# all packages with dependencies should be listed here
 # install dependent child files when parent files installed
 # uninstall dependent child files when parent files uninstalled
+# decisions on individual files are made by package Install.sh scripts
 
 if (test $1 = 1) then
 

src/GPU/Install.sh

@@ -1,5 +1,5 @@
 # Install/unInstall package files in LAMMPS
-# edit Makefile.package to include/exclude GPU info
+# edit 2 Makefile.package files to include/exclude GPU info
 # do not install child files if parent does not exist
 
 if (test $1 = 1) then
@@ -12,6 +12,11 @@ if (test $1 = 1) then
     sed -i -e 's|^PKG_SYSLIB =[ \t]*|&$(gpu_SYSLIB) |' ../Makefile.package
     sed -i -e 's|^PKG_SYSPATH =[ \t]*|&$(gpu_SYSPATH) |' ../Makefile.package
   fi
+
+  if (test -e ../Makefile.package.settings) then
+    sed -i -e '/^include.*gpu.*$/d' ../Makefile.package.settings
+    sed -i '4 i include ..\/..\/lib\/gpu\/Makefile.lammps' ../Makefile.package.settings
+  fi
   
   if (test -e ../pair_gayberne.cpp) then
     cp pair_gayberne_gpu.cpp ..
@@ -90,6 +95,10 @@ elif (test $1 = 0) then
     sed -i -e 's/[^ \t]*gpu[^ \t]* //' ../Makefile.package
   fi
   
+  if (test -e ../Makefile.package.settings) then
+    sed -i -e '/^include.*gpu.*$/d' ../Makefile.package.settings
+  fi
+
   rm -f ../pppm_gpu.cpp
   rm -f ../pair_gayberne_gpu.cpp
   rm -f ../pair_resquared_gpu.cpp

src/MEAM/Install.sh

@@ -1,5 +1,5 @@
 # Install/unInstall package files in LAMMPS
-# edit Makefile.package to include/exclude MEAM info
+# edit 2 Makefile.package files to include/exclude GPU info
 
 if (test $1 = 1) then
 
@@ -13,6 +13,11 @@ if (test $1 = 1) then
     sed -i -e 's|^PKG_SYSPATH =[ \t]*|&$(meam_SYSPATH) |' ../Makefile.package
   fi
 
+  if (test -e ../Makefile.package.settings) then
+    sed -i -e '/^include.*meam.*$/d' ../Makefile.package.settings
+    sed -i '4 i include ..\/..\/lib\/meam\/Makefile.lammps' ../Makefile.package.settings
+  fi
+
   cp pair_meam.cpp ..
 
   cp pair_meam.h ..
@@ -23,6 +28,10 @@ elif (test $1 = 0) then
     sed -i -e 's/[^ \t]*meam[^ \t]* //' ../Makefile.package
   fi
 
+  if (test -e ../Makefile.package.settings) then
+    sed -i -e '/^include.*meam.*$/d' ../Makefile.package.settings
+  fi
+
   rm -f ../pair_meam.cpp
 
   rm -f ../pair_meam.h

src/Makefile

@@ -68,7 +68,7 @@ help:
 	@cp -p *.cpp *.h Obj_$@
 	@cp MAKE/Makefile.$@ Obj_$@/Makefile
 	@if [ ! -e Makefile.package ]; then make package-regenerate; fi
-	@cp Makefile.package Obj_$@
+	@cp Makefile.package Makefile.package.settings Obj_$@
 	@cd Obj_$@; \
 	$(MAKE) $(MFLAGS) "OBJ = $(OBJ)" "INC = $(INC)" "EXE = ../$(EXE)" ../$(EXE)
 	@if [ -d Obj_$@ ]; then cd Obj_$@; rm -f $(SRC) $(INC) Makefile*; fi
@@ -190,6 +190,7 @@ package-overwrite:
 
 package-regenerate:
 	@cp Makefile.package.empty Makefile.package
+	@cp Makefile.package.settings.empty Makefile.package.settings
 	@for p in $(PACKAGEUC); do $(SHELL) Package.sh $$p regenerate; done
 	@for p in $(PACKUSERUC); do $(SHELL) Package.sh $$p regenerate; done
 
@@ -197,4 +198,3 @@ package-diff:
 	@for p in $(PACKAGEUC); do $(SHELL) Package.sh $$p diff; done
 	@echo ''
 	@for p in $(PACKUSERUC); do $(SHELL) Package.sh $$p diff; done
-

src/Makefile.package.empty

@@ -5,6 +5,6 @@ PKG_INC =
 PKG_PATH =  
 PKG_LIB =   
 
-PKG_SYSINC = 
+PKG_SYSINC =  
 PKG_SYSLIB =  
 PKG_SYSPATH = 

src/Makefile.package.settings

@@ -0,0 +1,4 @@
+# Makefile settings generated by libraries used by specific LAMMPS packages
+# this file is auto-edited when those packages are included/excluded
+
+

src/Makefile.package.settings.empty

@@ -0,0 +1,4 @@
+# Makefile settings generated by libraries used by specific LAMMPS packages
+# this file is auto-edited when those packages are included/excluded
+
+

src/POEMS/Install.sh

@@ -1,5 +1,5 @@
 # Install/unInstall package files in LAMMPS
-# edit Makefile.package to include/exclude POEMS info
+# edit 2 Makefile.package files to include/exclude POEMS info
 
 if (test $1 = 1) then
 
@@ -10,6 +10,11 @@ if (test $1 = 1) then
     sed -i -e 's|^PKG_LIB =[ \t]*|&-lpoems |' ../Makefile.package
   fi
 
+  if (test -e ../Makefile.package.settings) then
+    sed -i -e '/^include.*poems.*$/d' ../Makefile.package.settings
+    sed -i '4 i include ..\/..\/lib\/poems\/Makefile.lammps' ../Makefile.package.settings
+  fi
+
   cp fix_poems.cpp ..
 
   cp fix_poems.h ..
@@ -20,6 +25,10 @@ elif (test $1 = 0) then
     sed -i -e 's/[^ \t]*poems[^ \t]* //' ../Makefile.package
   fi
 
+  if (test -e ../Makefile.package.settings) then
+    sed -i -e '/^include.*poems.*$/d' ../Makefile.package.settings
+  fi
+
   rm -f ../fix_poems.cpp
 
   rm -f ../fix_poems.h

src/REAX/Install.sh

@@ -1,5 +1,5 @@
 # Install/unInstall package files in LAMMPS
-# edit Makefile.package to include/exclude REAX info
+# edit 2 Makefile.package files to include/exclude REAX info
 
 if (test $1 = 1) then
 
@@ -13,6 +13,11 @@ if (test $1 = 1) then
     sed -i -e 's|^PKG_SYSPATH =[ \t]*|&$(reax_SYSPATH) |' ../Makefile.package
   fi
 
+  if (test -e ../Makefile.package.settings) then
+    sed -i -e '/^include.*reax.*$/d' ../Makefile.package.settings
+    sed -i '4 i include ..\/..\/lib\/reax\/Makefile.lammps' ../Makefile.package.settings
+  fi
+
   cp pair_reax.cpp ..
   cp pair_reax.h ..
   cp pair_reax_fortran.h ..
@@ -26,6 +31,10 @@ elif (test $1 = 0) then
     sed -i -e 's/[^ \t]*reax[^ \t]* //' ../Makefile.package
   fi
 
+  if (test -e ../Makefile.package.settings) then
+    sed -i -e '/^include.*reax.*$/d' ../Makefile.package.settings
+  fi
+
   rm -f ../pair_reax.cpp
   rm -f ../pair_reax.h
   rm -f ../pair_reax_fortran.h

src/USER-ATC/Install.sh

@@ -1,5 +1,5 @@
 # Install/unInstall package files in LAMMPS
-# edit Makefile.package to include/exclude ATC info
+# edit 2 Makefile.package files to include/exclude ATC info
 
 if (test $1 = 1) then
 
@@ -13,6 +13,11 @@ if (test $1 = 1) then
     sed -i -e 's|^PKG_SYSPATH =[ \t]*|&$(user-atc_SYSPATH) |' ../Makefile.package
   fi
 
+  if (test -e ../Makefile.package.settings) then
+    sed -i -e '/^include.*atc.*$/d' ../Makefile.package.settings
+    sed -i '4 i include ..\/..\/lib\/atc\/Makefile.lammps' ../Makefile.package.settings
+  fi
+
   cp fix_atc.h ..
   cp fix_atc.cpp ..
 
@@ -22,6 +27,10 @@ elif (test $1 = 0) then
     sed -i -e 's/[^ \t]*atc[^ \t]* //' ../Makefile.package
   fi
 
+  if (test -e ../Makefile.package.settings) then
+    sed -i -e '/^include.*atc.*$/d' ../Makefile.package.settings
+  fi
+
   rm -f ../fix_atc.h
   rm -f ../fix_atc.cpp
 

src/USER-AWPMD/Install.sh

@@ -1,5 +1,5 @@
 # Install/unInstall package files in LAMMPS
-# edit Makefile.package to include/exclude ATC library
+# edit 2 Makefile.package files to include/exclude AWPMD info
 
 if (test $1 = 1) then
 
@@ -12,6 +12,11 @@ if (test $1 = 1) then
     sed -i -e 's|^PKG_SYSLIB =[ \t]*|&$(user-awpmd_SYSLIB) |' ../Makefile.package
   fi
 
+  if (test -e ../Makefile.package.settings) then
+    sed -i -e '/^include.*awpmd.*$/d' ../Makefile.package.settings
+    sed -i '4 i include ..\/..\/lib\/awpmd\/Makefile.lammps' ../Makefile.package.settings
+  fi
+
   cp atom_vec_wavepacket.cpp ..
   cp fix_nve_awpmd.cpp ..
   cp pair_awpmd_cut.cpp ..
@@ -26,6 +31,10 @@ elif (test $1 = 0) then
     sed -i -e 's/[^ \t]*awpmd[^ \t]* //g' ../Makefile.package
   fi
 
+  if (test -e ../Makefile.package.settings) then
+    sed -i -e '/^include.*awpmd.*$/d' ../Makefile.package.settings
+  fi
+
   rm -f ../atom_vec_wavepacket.cpp
   rm -f ../fix_nve_awpmd.cpp
   rm -f ../pair_awpmd_cut.cpp

src/USER-CUDA/Install.sh

@@ -1,26 +1,26 @@
 # Install/unInstall package files in LAMMPS
 # edit Makefile.package to include/exclude CUDA library
-# do not copy child files if parent does not exist
+# do not install child files if parent does not exist
 
 if (test $1 = 1) then
 
-  if (test ! -e ../Makefile.package) then
+  if (test -e ../Makefile.package) then
-    cp ../Makefile.package.empty ../Makefile.package
+    sed -i -e 's/[^ \t]*cuda[^ \t]* //g' ../Makefile.package
+    sed -i -e 's/[^ \t]*CUDA[^ \t]* //g' ../Makefile.package
+    sed -i -e 's|^PKG_INC =[ \t]*|&-I..\/..\/lib\/cuda -DLMP_USER_CUDA |' ../Makefile.package
+    sed -i -e 's|^PKG_PATH =[ \t]*|&-L..\/..\/lib\/cuda |' ../Makefile.package
+    sed -i -e 's|^PKG_LIB =[ \t]*|&-llammpscuda |' ../Makefile.package
+    sed -i -e 's|^PKG_SYSINC =[ \t]*|&$(user-cuda_SYSINC) |' ../Makefile.package
+    sed -i -e 's|^PKG_SYSLIB =[ \t]*|&$(user-cuda_SYSLIB) |' ../Makefile.package
+    sed -i -e 's|^PKG_SYSPATH =[ \t]*|&$(user-cuda_SYSPATH) |' ../Makefile.package
   fi
 
-  sed -i -e '/^include.*cuda.*$/d' ../Makefile.package
+  if (test -e ../Makefile.package.include) then
-  sed -i -e 's/[^ \t]*cuda[^ \t]* //g' ../Makefile.package
+    sed -i -e '/^include.*cuda.*$/d' ../Makefile.package.settings
-  sed -i -e 's/[^ \t]*CUDA[^ \t]* //g' ../Makefile.package
+    sed -i '4 i include ..\/..\/lib\/cuda\/Makefile.lammps' ../Makefile.package.settings
-  sed -i -e 's/[^ \t]*lrt[^ \t]* //g' ../Makefile.package
+  fi
-  sed -i '4 i include ..\/..\/lib\/cuda\/Makefile.common' ../Makefile.package
+
-  sed -i -e 's|^PKG_INC =[ \t]*|&-I..\/..\/lib\/cuda -DLMP_USER_CUDA |' ../Makefile.package
+  # force rebuild of files with LMP_USER_CUDA switch
-  sed -i -e 's|^PKG_PATH =[ \t]*|&-L..\/..\/lib\/cuda |' ../Makefile.package
-  sed -i -e 's|^PKG_LIB =[ \t]*|&-llammpscuda |' ../Makefile.package
-  sed -i -e 's|^PKG_SYSINC =[ \t]*|&-I$(CUDA_INSTALL_PATH)\/include |' ../Makefile.package
-  sed -i -e 's|^PKG_SYSPATH =[ \t]*|&-L$(CUDA_INSTALL_PATH)\/lib64 -L$(CUDA_INSTALL_PATH)\/lib $(CUDA_USRLIB_CONDITIONAL) |' ../Makefile.package
-  sed -i -e 's|^PKG_SYSLIB =[ \t]*|&-lcuda -lcudart -lrt |' ../Makefile.package
- 
-  # force rebuild of dependencies since adding -DLMP_USER_CUDA switch
 
   touch ../accelerator_cuda.h
 
@@ -204,13 +204,15 @@ if (test $1 = 1) then
 elif (test $1 = 0) then
 
   if (test -e ../Makefile.package) then
-    sed -i -e '/^include.*cuda.*$/d' ../Makefile.package
     sed -i -e 's/[^ \t]*cuda[^ \t]* //g' ../Makefile.package
     sed -i -e 's/[^ \t]*CUDA[^ \t]* //g' ../Makefile.package
-    sed -i -e 's/[^ \t]*lrt[^ \t]* //g' ../Makefile.package
   fi
 
-  # force rebuild of dependencies since removing -DLMP_USER_CUDA switch
+  if (test -e ../Makefile.package.settings) then
+    sed -i -e '/^include.*cuda.*$/d' ../Makefile.package.settings
+  fi
+
+  # force rebuild of files with LMP_USER_CUDA switch
 
   touch ../accelerator_cuda.h
 

src/error.cpp

@@ -122,3 +122,20 @@ void Error::message(char *str, int logflag)
   if (screen) fprintf(screen,"%s\n",str);
   if (logflag && logfile) fprintf(logfile,"%s\n",str);
 }
+
+/* ----------------------------------------------------------------------
+   called by all procs in one world
+   close all output, screen, and log files in world
+------------------------------------------------------------------------- */
+
+void Error::done()
+{
+  MPI_Barrier(world);
+
+  if (output) delete output;
+  if (screen && screen != stdout) fclose(screen);
+  if (logfile) fclose(logfile);
+
+  MPI_Finalize();
+  exit(1);
+}

src/error.h

@@ -29,6 +29,7 @@ class Error : protected Pointers {
   void one(const char *);
   void warning(const char *, int = 1);
   void message(char *, int = 1);
+  void done();
 };
 
 }

src/lammps.cpp

@@ -58,6 +58,7 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator)
   int partscreenflag = 0;
   int partlogflag = 0;
   int cudaflag = -1;
+  int helpflag = 0;
   suffix = NULL;
   suffix_enable = 0;
 
@@ -124,6 +125,11 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator)
       strcpy(suffix,arg[iarg+1]);
       suffix_enable = 1;
       iarg += 2;
+    } else if (strcmp(arg[iarg],"-help") == 0 || 
+	       strcmp(arg[iarg],"-h") == 0) {
+      if (iarg+1 > narg) error->universe_all("Invalid command-line argument");
+      helpflag = 1;
+      iarg += 1;
     } else error->universe_all("Invalid command-line argument");
   }
 
@@ -347,6 +353,13 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator)
   // allocate top-level classes
 
   create();
+
+  // if helpflag set, print help and exit
+
+  if (helpflag) {
+    if (me == 0) print_styles();
+    error->done();
+  }
 }
 
 /* ----------------------------------------------------------------------
@@ -455,3 +468,101 @@ void LAMMPS::destroy()
                           //   since fixes delete callbacks in atom
   delete timer;
 }
+
+/* ----------------------------------------------------------------------
+   for each style, print name of all child classes build into executable
+------------------------------------------------------------------------- */
+
+void LAMMPS::print_styles()
+{
+  printf("Pair styles:\n");
+
+#define PAIR_CLASS
+#define PairStyle(key,Class) printf(" %s",#key);
+#include "style_pair.h"
+#undef PAIR_CLASS
+
+  printf("\n");
+
+  printf("Bond styles:\n");
+
+#define BOND_CLASS
+#define BondStyle(key,Class) printf(" %s",#key);
+#include "style_bond.h"
+#undef BOND_CLASS
+
+  printf("\n");
+
+  printf("Angle styles:\n");
+
+#define ANGLE_CLASS
+#define AngleStyle(key,Class) printf(" %s",#key);
+#include "style_angle.h"
+#undef ANGLE_CLASS
+
+  printf("\n");
+
+  printf("Dihedral styles:\n");
+
+#define DIHEDRAL_CLASS
+#define DihedralStyle(key,Class) printf(" %s",#key);
+#include "style_dihedral.h"
+#undef DIHEDRAL_CLASS
+
+  printf("\n");
+
+  printf("Improper styles:\n");
+
+#define IMPROPER_CLASS
+#define ImproperStyle(key,Class) printf(" %s",#key);
+#include "style_improper.h"
+#undef IMPROPER_CLASS
+
+  printf("\n");
+
+  printf("Fix styles:\n");
+
+#define FIX_CLASS
+#define FixStyle(key,Class) printf(" %s",#key);
+#include "style_fix.h"
+#undef FIX_CLASS
+
+  printf("\n");
+
+  printf("Fix styles:\n");
+
+#define COMPUTE_CLASS
+#define ComputeStyle(key,Class) printf(" %s",#key);
+#include "style_compute.h"
+#undef COMPUTE_CLASS
+
+  printf("\n");
+
+  printf("Commands:\n");
+
+#define COMMAND_CLASS
+#define CommandStyle(key,Class) printf(" %s",#key);
+#include "style_command.h"
+#undef COMMAND_CLASS
+
+  printf("\n");
+
+  printf("Region styles:\n");
+
+#define REGION_CLASS
+#define RegionStyle(key,Class) printf(" %s",#key);
+#include "style_region.h"
+#undef REGION_CLASS
+
+  printf("\n");
+
+  printf("Dump styles:\n");
+
+#define DUMP_CLASS
+#define DumpStyle(key,Class) printf(" %s",#key);
+#include "style_dump.h"
+#undef DUMP_CLASS
+
+  printf("\n");
+}
+

src/lammps.h

@@ -51,6 +51,8 @@ class LAMMPS {
   void create();
   void init();
   void destroy();
+
+  void print_styles();
 };
 
 }