git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9227 f3b2605a-c512-4ea7-a41b-209d697bcdaa

examples/COUPLE/lammps_quest/Makefile.g++

@@ -11,7 +11,7 @@ CCFLAGS =	-g -O -DMPICH_IGNORE_CXX_SEEK -I../library
 DEPFLAGS =	-M
 LINK =		g++
 LINKFLAGS =	-g -O -L../library -L${LAMMPS}/src
-USRLIB =	-lcouple -llmp_g++
+USRLIB =	-lcouple -llammps_g++
 SYSLIB =	-lfftw -lmpich -lpthread
 ARCHIVE =	ar
 ARFLAGS =	-rc

examples/COUPLE/lammps_quest/README

@@ -14,7 +14,7 @@ qstexe.h	    contains full pathname to Quest executable
 After editing the Makefile, lmppath.h, and qstexe.h to make them
 suitable for your box, type:
 
-g++ -f Makefile.g++
+make -f Makefile.g++
 
 and you should get the lmpqst executable.
 

examples/COUPLE/lammps_quest/in.lammps

@@ -14,7 +14,7 @@ mass		1 28.08
 velocity	all create 300.0 87293 loop geom
 
 fix		1 all nve
-fix		2 all external
+fix		2 all external pf/callback 1 1
 
 dump		1 all custom 1 dump.md id type x y z fx fy fz
 thermo		1

examples/COUPLE/lammps_quest/lmpqst.cpp

@@ -10,6 +10,7 @@
 #include "stdio.h"
 #include "stdlib.h"
 #include "string.h"
+#include "stdint.h"
 
 #include "many2one.h"
 #include "one2many.h"
@@ -35,7 +36,7 @@ using namespace LAMMPS_NS;
 #define ANGSTROM_per_BOHR 0.529
 #define EV_per_RYDBERG 13.6056923
 
-void quest_callback(void *, int, int, int *, double **, double **);
+void quest_callback(void *, bigint, int, int *, double **, double **);
 
 struct Info {
   int me;
@@ -92,6 +93,7 @@ int main(int narg, char **arg)
   info.quest_input = quest_input;
 
   // set callback to Quest inside fix external
+  // this could also be done thru Python, using a ctypes callback
 
   int ifix = lmp->modify->find_fix("2");
   FixExternal *fix = (FixExternal *) lmp->modify->fix[ifix];
@@ -122,8 +124,8 @@ int main(int narg, char **arg)
    f can be NULL if proc owns no atoms
 ------------------------------------------------------------------------- */
 
-void quest_callback(void *ptr, int ntimestep, int nlocal,
-		    int *id, double **x, double **f)
+void quest_callback(void *ptr, bigint ntimestep,
+		    int nlocal, int *id, double **x, double **f)
 {
   int i,j;
   char str[128];

src/fix_external.cpp

@@ -200,4 +200,3 @@ void FixExternal::set_callback(FnPtr caller_callback, void *caller_ptr)
   callback = caller_callback;
   ptr_caller = caller_ptr;
 }
-

src/fix_external.h

@@ -48,7 +48,6 @@ class FixExternal : public Fix {
   int mode,ncall,napply;
   FnPtr callback;
   void *ptr_caller;
-  int nmax;
   double **fexternal;
 };