git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3128 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/MAKE/Makefile.g++

@@ -16,7 +16,7 @@ LINK =		g++
 LINKFORT =	-L/opt/intel/fce/10.0.023/lib
 #LINKGPU =	-L/usr/local/cuda/lib64
 LINKFLAGS =	-g -O $(PKGPATH) $(LINKFORT) $(LINKGPU)
-USRLIB =	-lfftw -lmpich $(PKGLIB)
+USRLIB =	-lfftw -lmpich -llapack $(PKGLIB)
 FORTLIB =	-lifcore -lsvml -lompstub -limf
 #GPULIB =	-lcudart
 SYSLIB =	-lpthread $(FORTLIB) $(GPULIB)

src/MAKE/Makefile.linux

@@ -16,7 +16,7 @@ LINK =		icc
 LINKFORT =	-L/opt/intel/fce/10.0.023/lib
 #LINKGPU =	-L/usr/local/cuda/lib64//
 LINKFLAGS =	-O $(PKGPATH) $(LINKFORT) $(LINKGPU)
-USRLIB =	-lfftw -lmpich $(PKGLIB)
+USRLIB =	-lfftw -lmpich -llapack $(PKGLIB)
 FORTLIB =	-lifcore -lsvml -lompstub -limf
 #GPULIB =	-lcudart
 SYSLIB =	-lpthread -lstdc++ $(FORTLIB) $(GPULIB)

src/Makefile.package

@@ -1,6 +1,6 @@
 # Settings for libraries used by specific LAMMPS packages
 # this file is auto-edited when those packages are included/excluded
 
-PKGINC =   -I../../lib/reax -I../../lib/poems -I../../lib/meam 
+PKGINC =   -I../../lib/reax -I../../lib/meam -I../../lib/poems 
-PKGPATH =  -L../../lib/reax -L../../lib/poems -L../../lib/meam 
+PKGPATH =  -L../../lib/reax -L../../lib/meam -L../../lib/poems 
-PKGLIB =   -lreax -lpoems -lmeam 
+PKGLIB =   -lreax -lmeam -lpoems 

src/fix.cpp

@@ -80,8 +80,9 @@ Fix::Fix(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
   PRE_FORCE_RESPA = 2048;
   POST_FORCE_RESPA = 4096;
   FINAL_INTEGRATE_RESPA = 8192;
-  MIN_POST_FORCE = 16384;
+  MIN_PRE_EXCHANGE = 16384;
-  MIN_ENERGY = 32768;
+  MIN_POST_FORCE = 32768;
+  MIN_ENERGY = 65536;
 }
 
 /* ---------------------------------------------------------------------- */

src/fix.h

@@ -65,7 +65,7 @@ class Fix : protected Pointers {
   int PRE_FORCE,POST_FORCE,FINAL_INTEGRATE,END_OF_STEP,THERMO_ENERGY;
   int INITIAL_INTEGRATE_RESPA,POST_INTEGRATE_RESPA;
   int PRE_FORCE_RESPA,POST_FORCE_RESPA,FINAL_INTEGRATE_RESPA;
-  int MIN_POST_FORCE,MIN_ENERGY;
+  int MIN_PRE_EXCHANGE,MIN_POST_FORCE,MIN_ENERGY;
 
   Fix(class LAMMPS *, int, char **);
   virtual ~Fix();
@@ -104,6 +104,7 @@ class Fix : protected Pointers {
   virtual void post_force_respa(int, int, int) {}
   virtual void final_integrate_respa(int) {}
 
+  virtual void min_pre_exchange() {}
   virtual void min_post_force(int) {}
 
   virtual double min_energy(double *) {return 0.0;}

src/group.h

@@ -21,8 +21,10 @@ namespace LAMMPS_NS {
 
 class Group : protected Pointers {
  public:
+  int ngroup;                  // # of defined groups
   char **names;                // name of each group
   int *bitmask;                // one-bit mask for each group
+  int *inversemask;            // inverse mask for each group
 
   Group(class LAMMPS *);
   ~Group();
@@ -56,8 +58,6 @@ class Group : protected Pointers {
 
  private:
   int me;
-  int ngroup;                  // # of defined groups
-  int *inversemask;            // inverse mask for each group
 
   int find_unused();
 };

src/min.cpp

@@ -328,7 +328,7 @@ void Min::run(int nsteps)
   // account for early exit from iterate loop due to convergence
   // set niter/nsteps for Finish stats to print
   // set output->next values to this timestep
-  // call eng_force to insure vflag is set when forces computed
+  // call engergy_force() to insure vflag is set when forces computed
   // output->write does final output for thermo, dump, restart files
   // add ntimestep to all computes that store invocation times
   //   since are hardwireing call to thermo/dumps and computes may not be ready
@@ -392,6 +392,7 @@ double Min::energy_force(int resetflag)
     comm->communicate();
     timer->stamp(TIME_COMM);
   } else {
+    if (modify->n_min_pre_exchange) modify->min_pre_exchange();
     if (triclinic) domain->x2lamda(atom->nlocal);
     domain->pbc();
     if (domain->box_change) {

src/modify.cpp

@@ -50,8 +50,9 @@ using namespace LAMMPS_NS;
 #define PRE_FORCE_RESPA          2048
 #define POST_FORCE_RESPA         4096
 #define FINAL_INTEGRATE_RESPA    8192
-#define MIN_POST_FORCE          16384
+#define MIN_PRE_EXCHANGE        16384
-#define MIN_ENERGY              32768
+#define MIN_POST_FORCE          32768
+#define MIN_ENERGY              65536
 
 #define MIN(A,B) ((A) < (B)) ? (A) : (B)
 #define MAX(A,B) ((A) > (B)) ? (A) : (B)
@@ -69,7 +70,7 @@ Modify::Modify(LAMMPS *lmp) : Pointers(lmp)
   n_final_integrate = n_end_of_step = n_thermo_energy = 0;
   n_initial_integrate_respa = n_post_integrate_respa = 0;
   n_pre_force_respa = n_post_force_respa = n_final_integrate_respa = 0;
-  n_min_post_force = n_min_energy = 0;
+  n_min_pre_exchange = n_min_post_force = n_min_energy = 0;
 
   fix = NULL;
   fmask = NULL;
@@ -81,7 +82,7 @@ Modify::Modify(LAMMPS *lmp) : Pointers(lmp)
   list_initial_integrate_respa = list_post_integrate_respa = NULL;
   list_pre_force_respa = list_post_force_respa = NULL;
   list_final_integrate_respa = NULL;
-  list_min_post_force = list_min_energy = NULL;
+  list_min_pre_exchange = list_min_post_force = list_min_energy = NULL;
 
   end_of_step_every = NULL;
 
@@ -127,6 +128,7 @@ Modify::~Modify()
   delete [] list_pre_force_respa;
   delete [] list_post_force_respa;
   delete [] list_final_integrate_respa;
+  delete [] list_min_pre_exchange;
   delete [] list_min_post_force;
   delete [] list_min_energy;
 
@@ -171,6 +173,7 @@ void Modify::init()
   list_init(FINAL_INTEGRATE_RESPA,
 	    n_final_integrate_respa,list_final_integrate_respa);
 
+  list_init(MIN_PRE_EXCHANGE,n_min_pre_exchange,list_min_pre_exchange);
   list_init(MIN_POST_FORCE,n_min_post_force,list_min_post_force);
   list_init(MIN_ENERGY,n_min_energy,list_min_energy);
 
@@ -388,6 +391,16 @@ void Modify::final_integrate_respa(int ilevel)
     fix[list_final_integrate_respa[i]]->final_integrate_respa(ilevel);
 }
 
+/* ----------------------------------------------------------------------
+   minimizer pre-exchange call, only for relevant fixes
+------------------------------------------------------------------------- */
+
+void Modify::min_pre_exchange()
+{
+  for (int i = 0; i < n_min_pre_exchange; i++)
+    fix[list_min_pre_exchange[i]]->min_pre_exchange();
+}
+
 /* ----------------------------------------------------------------------
    minimizer force adjustment call, only for relevant fixes
 ------------------------------------------------------------------------- */

src/modify.h

@@ -27,7 +27,7 @@ class Modify : protected Pointers {
   int n_final_integrate,n_end_of_step,n_thermo_energy;
   int n_initial_integrate_respa,n_post_integrate_respa;
   int n_pre_force_respa,n_post_force_respa,n_final_integrate_respa;
-  int n_min_post_force,n_min_energy;
+  int n_min_pre_exchange,n_min_post_force,n_min_energy;
   int nfix_restart_peratom;
 
   int restart_pbc_any;       // 1 if any fix sets restart_pbc
@@ -59,6 +59,7 @@ class Modify : protected Pointers {
   void post_force_respa(int,int,int);
   void final_integrate_respa(int);
 
+  void min_pre_exchange();
   void min_post_force(int);
 
   double min_energy(double *);
@@ -99,7 +100,7 @@ class Modify : protected Pointers {
   int *list_initial_integrate_respa,*list_post_integrate_respa;
   int *list_pre_force_respa,*list_post_force_respa;
   int *list_final_integrate_respa;
-  int *list_min_post_force,*list_min_energy;
+  int *list_min_pre_exchange,*list_min_post_force,*list_min_energy;
 
   int *end_of_step_every;
 

src/style_user_packages.h

@@ -15,6 +15,7 @@
 // see the README files in individual user-package directories for details
 
 #include "style_user_ackland.h"
+//#include "style_user_atc.h"
 #include "style_user_cg_cmm.h"
 #include "style_user_ewaldn.h"
 #include "style_user_smd.h"