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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7796 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2012-02-15 15:25:54 +00:00
parent e963497c6c
commit 2721d93e2c
3 changed files with 111 additions and 161 deletions
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204
src/KIM/pair_kim.cpp
View File

@ -31,7 +31,7 @@
#include "memory.h"
#include "error.h"
#include "KIMservice.h"
#include "KIM_API.h"
using namespace LAMMPS_NS;
@ -48,8 +48,8 @@ PairKIM::PairKIM(LAMMPS *lmp) : Pair(lmp)
no_virial_fdotr_compute = 1;
virialGlobal_ind = -1;
virialPerAtom_ind = -1;
process_d1Edr_ind = -1;
particleVirial_ind = -1;
process_dEdr_ind = -1;
modelname = NULL;
testname = NULL;
@ -132,16 +132,16 @@ void PairKIM::compute(int eflag , int vflag)
// set callback for virial tallying if necessary
int process_d1Edr_flag = 0;
if (process_d1Edr_ind >= 0 && (vflag_atom || vflag_global))
process_d1Edr_flag = 1;
int process_dEdr_flag = 0;
if (process_dEdr_ind >= 0 && (vflag_atom || vflag_global))
process_dEdr_flag = 1;
pkim->set_compute_byI_multiple(&kimerr,12, energyPerAtom_ind,
pkim->setm_compute_by_index(&kimerr,12, particleEnergy_ind,
eflag_atom,1,
virialPerAtom_ind,vflag_atom,1,
particleVirial_ind,vflag_atom,1,
virialGlobal_ind,vflag_global,1,
process_d1Edr_ind,process_d1Edr_flag,1);
kim_error(__LINE__,"set_compute_byI_multiple",kimerr);
process_dEdr_ind,process_dEdr_flag,1);
kim_error(__LINE__,"setm_compute_by_index",kimerr);
// KIM initialization
@ -172,9 +172,9 @@ void PairKIM::compute(int eflag , int vflag)
// flip sign of virial
if (vflag_global && !pkim->virialGlobal_need2add)
if (vflag_global && !pkim->virial_need2add)
for (int i = 0; i < 6; i++) virial[i] = -1.0*virial[i];
if (vflag_atom && !pkim->virialPerAtom_need2add)
if (vflag_atom && !pkim->particleVirial_need2add)
for (int i = 0; i < atom->nlocal; i++)
for (int j = 0; j < 6; j++) vatom[i][j] = -1.0*vatom[i][j];
}
@ -444,7 +444,7 @@ int PairKIM::get_neigh(void **kimmdl,int *mode,int *request,
NeighList * neiobj = (NeighList * ) (*pkim)[self->neighObject_ind].data;
int * pnAtoms = (int *)(*pkim)[self->numberOfAtoms_ind].data;
int * pnAtoms = (int *)(*pkim)[self->numberOfParticles_ind].data;
if(pkim->support_Rij) x = (double *)(*pkim)[self->coordinates_ind].data;
int nAtoms = *pnAtoms;
int j,jj,inum,*ilist,*numneigh,**firstneigh;
@ -459,13 +459,13 @@ int PairKIM::get_neigh(void **kimmdl,int *mode,int *request,
*numnei=0;
return KIM_STATUS_NEIGH_ITER_INIT_OK; //succsesful restart
} else if (*request==1) { //increment iterator
if (self->pointsto > inum || inum <0) {
if (self->pointsto > inum || inum <0){
self->error->one(FLERR,"KIM neighbor iterator exceeded range");
} else if (self->pointsto == inum) {
self->pointsto ==0;
*numnei=0;
self->pointsto = 0;
*numnei = 0;
return KIM_STATUS_NEIGH_ITER_PAST_END; //reached end by iterator
} else{
} else {
*atom = ilist[self->pointsto];
*numnei = numneigh[*atom];
@ -483,8 +483,8 @@ int PairKIM::get_neigh(void **kimmdl,int *mode,int *request,
self->pointsto++;
if (*numnei > KIM_API_MAX_NEIGHBORS)
return KIM_STATUS_NEIGH_TOO_MANY_NEIGHBORS;
if (pkim->support_Rij){
for (jj=0; jj < *numnei; jj++){
if (pkim->support_Rij) {
for (jj=0; jj < *numnei; jj++) {
int i = *atom;
j = (*nei1atom)[jj];
self->Rij[jj*3 +0] = -x[i*3+0] + x[j*3+0];
@ -531,7 +531,7 @@ int PairKIM::get_neigh(void **kimmdl,int *mode,int *request,
return KIM_STATUS_OK;//successful end
} else return KIM_STATUS_NEIGH_INVALID_MODE;//invalid mode
return -16; //should not get here: unspecified error
return -16;//should not get here: unspecified error
}
/* ---------------------------------------------------------------------- */
@ -641,11 +641,11 @@ void PairKIM::kim_init()
sprintf(&test_descriptor_string[i_s],"Neigh_BothAccess flag\n\n");
i_s=strlen(test_descriptor_string);
sprintf(&test_descriptor_string[i_s],"NEIGH-PURE-H flag\n\n");
sprintf(&test_descriptor_string[i_s],"NEIGH_PURE_H flag\n\n");
i_s=strlen(test_descriptor_string);
sprintf(&test_descriptor_string[i_s],"NEIGH-PURE-F flag\n\n");
sprintf(&test_descriptor_string[i_s],"NEIGH_PURE_F flag\n\n");
i_s=strlen(test_descriptor_string);
sprintf(&test_descriptor_string[i_s],"NEIGH-RVEC-F flag\n\n");
sprintf(&test_descriptor_string[i_s],"NEIGH_RVEC_F flag\n\n");
i_s=strlen(test_descriptor_string);
sprintf(&test_descriptor_string[i_s],"CLUSTER flag\n\n");
@ -658,32 +658,29 @@ void PairKIM::kim_init()
"# Name Type Unit Shape\n\n");
i_s=strlen(test_descriptor_string);
sprintf(&test_descriptor_string[i_s],
"numberOfAtoms integer none []\n\n");
"numberOfParticles integer none []\n\n");
i_s=strlen(test_descriptor_string);
sprintf(&test_descriptor_string[i_s],
"numberContributingAtoms integer none []\n\n");
"numberContributingParticles integer none []\n\n");
if (support_atypes){
i_s=strlen(test_descriptor_string);
sprintf(&test_descriptor_string[i_s],
"numberAtomTypes integer none []\n\n");
"numberParticleTypes integer none []\n\n");
i_s=strlen(test_descriptor_string);
sprintf(&test_descriptor_string[i_s],
"atomTypes integer none [numberOfAtoms]\n\n");
"particleTypes integer none [numberOfParticles]\n\n");
}
i_s=strlen(test_descriptor_string);
sprintf(&test_descriptor_string[i_s],
"coordinates real*8 length "
"[numberOfAtoms,3]\n\n");
"[numberOfParticles,3]\n\n");
i_s=strlen(test_descriptor_string);
sprintf(&test_descriptor_string[i_s],
"neighObject pointer none []\n\n");
i_s=strlen(test_descriptor_string);
sprintf(&test_descriptor_string[i_s],
"get_half_neigh method none []\n\n");
i_s=strlen(test_descriptor_string);
sprintf(&test_descriptor_string[i_s],
"get_full_neigh method none []\n\n");
"get_neigh method none []\n\n");
i_s=strlen(test_descriptor_string);
sprintf(&test_descriptor_string[i_s], "MODEL_OUPUT:\n");
i_s=strlen(test_descriptor_string);
@ -704,22 +701,22 @@ void PairKIM::kim_init()
i_s=strlen(test_descriptor_string);
sprintf(&test_descriptor_string[i_s],
"forces real*8 force "
"[numberOfAtoms,3]\n\n");
"[numberOfParticles,3]\n\n");
i_s=strlen(test_descriptor_string);
sprintf(&test_descriptor_string[i_s],
"energyPerAtom real*8 energy "
"[numberOfAtoms]\n\n");
"particleEnergy real*8 energy "
"[numberOfParticles]\n\n");
//virial and virial per atom will be added here
// i_s=strlen(test_descriptor_string);
sprintf(&test_descriptor_string[i_s],
"virialGlobal real*8 pressure [6] \n\n\0");
"virial real*8 pressure [6] \n\n\0");
i_s=strlen(test_descriptor_string);
sprintf(&test_descriptor_string[i_s],
"process_d1Edr method none [] \n\n");
"process_dEdr method none [] \n\n");
i_s=strlen(test_descriptor_string);
sprintf(&test_descriptor_string[i_s],
"virialPerAtom real*8 pressure "
"[numberOfAtoms,6] \n\n\0");
"particleVirial real*8 pressure "
"[numberOfParticles,6] \n\n\0");
// kim file created now init and maptypes
@ -731,26 +728,25 @@ void PairKIM::kim_init()
// get correct index of each variable in kim_api object
pkim->get_index_multiple(&kimerr,36,
pkim->getm_index(&kimerr,33,
"coordinates", &coordinates_ind,1,
"cutoff", &cutoff_ind,1,
"energyPerAtom",&energyPerAtom_ind,1,
"particleEnergy",&particleEnergy_ind,1,
"energy", &energy_ind,1,
"forces", &forces_ind,1,
"neighObject", &neighObject_ind,1,
"numberOfAtoms",&numberOfAtoms_ind,1,
"get_half_neigh", &get_half_neigh_ind,1,
"get_full_neigh",&get_full_neigh_ind,1,
"virialPerAtom", &virialPerAtom_ind,1,
"virialGlobal", &virialGlobal_ind,1,
"process_d1Edr",&process_d1Edr_ind,1 );
this->kim_error(__LINE__,"get_index_multiple",kimerr);
"numberOfParticles",&numberOfParticles_ind,1,
"get_neigh", &get_neigh_ind,1,
"particleVirial", &particleVirial_ind,1,
"virial", &virialGlobal_ind,1,
"process_dEdr",&process_dEdr_ind,1 );
this->kim_error(__LINE__,"getm_index",kimerr);
if(support_atypes){
numberAtomTypes_ind = pkim->get_index((char *) "numberAtomTypes",&kimerr);
this->kim_error(__LINE__,"numberAtomTypes",kimerr);
atomTypes_ind = pkim->get_index((char *) "atomTypes",&kimerr);
this->kim_error(__LINE__,"atomTypes",kimerr);
numberParticleTypes_ind = pkim->get_index((char *) "numberParticleTypes",&kimerr);
this->kim_error(__LINE__,"numberParticleTypes",kimerr);
particleTypes_ind = pkim->get_index((char *) "particleTypes",&kimerr);
this->kim_error(__LINE__,"particleTypes",kimerr);
}
set_statics();
@ -761,18 +757,17 @@ void PairKIM::kim_init()
for(int i = 0; i < nelements; i++){
atypeMapKIM[i*2 + 0] = i;
int kimerr;
atypeMapKIM[i*2 + 1] = pkim->get_aTypeCode(elements[i],&kimerr);
atypeMapKIM[i*2 + 1] = pkim->get_partcl_type_code(elements[i],&kimerr);
this->kim_error(__LINE__,"create_atypeMapKIM: symbol not found ",kimerr);
}
// check if Rij needed for get_neigh
// get_NBC_method mallocs a string, so free it here
char *NBC_method = (char *) pkim->get_NBC_method(&kimerr);
char * NBC_method =(char *) pkim->get_NBC_method(&kimerr);
this->kim_error(__LINE__,"NBC method not set",kimerr);
support_Rij = false;
if (strcmp(NBC_method,"NEIGH-RVEC-F")==0) support_Rij = true;
memory->sfree(NBC_method);
support_Rij=false;
if (strcmp(NBC_method,"NEIGH_RVEC_F")==0) support_Rij=true;
free((void*)NBC_method);
}
/* ---------------------------------------------------------------------- */
@ -780,21 +775,20 @@ void PairKIM::kim_init()
void PairKIM::set_statics()
{
if(support_atypes)
pkim->set_data_byi(numberAtomTypes_ind,1,(void *) &(atom->ntypes )) ;
if ( process_d1Edr_ind >= 0 )
pkim->set_data((char *) "process_d1Edr",1, (void*) &process_d1Edr);
pkim->set_data_by_index(numberParticleTypes_ind,1,(void *) &(atom->ntypes )) ;
if ( process_dEdr_ind >= 0 )
pkim->set_data((char *) "process_dEdr",1, (void*) &process_dEdr);
localnall = (int) (atom->nghost + atom->nlocal);
int kimerr;
pkim->set_data_byI_multiple(&kimerr,24,
pkim->setm_data_by_index(&kimerr,20,
energy_ind,1, (void *)&(this->eng_vdwl),1,
cutoff_ind,1, (void *)&(this->cut_global),1,
get_half_neigh_ind,1,(void *) &get_neigh,1,
get_full_neigh_ind,1,(void *) &get_neigh,1,
numberOfAtoms_ind,1, (void *) &localnall,1,
get_neigh_ind,1,(void *) &get_neigh,1,
numberOfParticles_ind,1, (void *) &localnall,1,
virialGlobal_ind,1,(void *)&(virial[0]),1);
this->kim_error(__LINE__,"set_data_byI_multiple",kimerr);
this->kim_error(__LINE__,"setm_data_by_index",kimerr);
pkim->set_data((char *) "numberContributingAtoms",1,(void *)&(atom->nlocal));
pkim->set_data((char *) "numberContributingParticles",1,(void *)&(atom->nlocal));
pkim->set_test_buffer( (void *)this, &kimerr);
@ -809,22 +803,22 @@ void PairKIM::set_volatiles()
localnall = (int) (atom->nghost + atom->nlocal);
bigint nall = (bigint) localnall;
pkim->set_data_byi(coordinates_ind,nall*3,(void *) &(atom->x[0][0]) );
pkim->set_data_by_index(coordinates_ind,nall*3,(void *) &(atom->x[0][0]) );
if (hybrid)
pkim->set_data_byi(forces_ind,nall*3,(void *) &(fcopy[0][0]) ) ;
pkim->set_data_by_index(forces_ind,nall*3,(void *) &(fcopy[0][0]) ) ;
else
pkim->set_data_byi(forces_ind,nall*3,(void *) &(atom->f[0][0]) ) ;
pkim->set_data_byi(energyPerAtom_ind,nall, (void *)this->eatom) ;
pkim->set_data_byi(neighObject_ind,1, (void *)this->list) ;
pkim->set_data_by_index(forces_ind,nall*3,(void *) &(atom->f[0][0]) ) ;
pkim->set_data_by_index(particleEnergy_ind,nall, (void *)this->eatom) ;
pkim->set_data_by_index(neighObject_ind,1, (void *)this->list) ;
if (support_atypes)
pkim->set_data_byi(atomTypes_ind,nall, (void *) kimtype) ;
pkim->set_data_by_index(particleTypes_ind,nall, (void *) kimtype) ;
if(vflag_atom != 1) {
(*pkim)[virialPerAtom_ind].flag->calculate = 0;
(*pkim)[particleVirial_ind].flag->calculate = 0;
} else {
(*pkim)[virialPerAtom_ind].flag->calculate = 1;
pkim->set_data_byi(virialPerAtom_ind,(intptr_t)nall,
(*pkim)[particleVirial_ind].flag->calculate = 1;
pkim->set_data_by_index(particleVirial_ind,(intptr_t)nall,
(void *)&vatom[0][0]) ;
}
if (vflag_global != 1) {
@ -849,18 +843,18 @@ void PairKIM::init2zero(KIM_API_model *pkim, int *kimerr)
int p1_ind=-1;bool process_d1=false;
self->process_dE.virialGlobal_flag = 0;
self->process_dE.virialPerAtom_flag =0;
self->process_dE.particleVirial_flag =0;
int ierGlobal,ierPerAtom;
self->process_dE.virialGlobal = (double *) pkim->get_data((char *) "virialGlobal",&ierGlobal);
self->process_dE.virialPerAtom = (double *) pkim->get_data((char *) "virialPerAtom",
self->process_dE.virialGlobal = (double *) pkim->get_data((char *) "virial",&ierGlobal);
self->process_dE.particleVirial = (double *) pkim->get_data((char *) "particleVirial",
&ierPerAtom);
self->process_dE.numberOfAtoms = (int *) pkim->get_data((char *) "numberOfAtoms",kimerr);
self->process_dE.numberOfParticles = (int *) pkim->get_data((char *) "numberOfParticles",kimerr);
//halfNeighbors = !pkim->requiresFullNeighbors();
p1_ind = pkim->get_index((char *) "process_d1Edr");
p1_ind = pkim->get_index((char *) "process_dEdr");
if (*kimerr !=KIM_STATUS_OK) return;
if (ierGlobal == KIM_STATUS_OK && self->process_dE.virialGlobal != NULL) {
self->process_dE.virialGlobal_flag = pkim->isit_compute((char *) "virialGlobal");
if (self->process_dE.virialGlobal_flag==1 && pkim->virialGlobal_need2add){
self->process_dE.virialGlobal_flag = pkim->get_compute((char *) "virial");
if (self->process_dE.virialGlobal_flag==1 && pkim->virial_need2add){
self->process_dE.virialGlobal[0] =0.0; self->process_dE.virialGlobal[1] =0.0;
self->process_dE.virialGlobal[2] =0.0; self->process_dE.virialGlobal[3] =0.0;
self->process_dE.virialGlobal[4] =0.0; self->process_dE.virialGlobal[5] =0.0;
@ -868,22 +862,22 @@ void PairKIM::init2zero(KIM_API_model *pkim, int *kimerr)
}
}
if (ierPerAtom == KIM_STATUS_OK && self->process_dE.virialPerAtom != NULL) {
self->process_dE.virialPerAtom_flag = pkim->isit_compute((char *) "virialPerAtom");
if (self->process_dE.virialPerAtom_flag==1 && pkim->virialPerAtom_need2add) {
for (int i =0;i<(*self->process_dE.numberOfAtoms)*6 ;i++) self->process_dE.virialPerAtom[i]=0.0;
if (ierPerAtom == KIM_STATUS_OK && self->process_dE.particleVirial != NULL) {
self->process_dE.particleVirial_flag = pkim->get_compute((char *) "particleVirial");
if (self->process_dE.particleVirial_flag==1 && pkim->particleVirial_need2add) {
for (int i =0;i<(*self->process_dE.numberOfParticles)*6 ;i++) self->process_dE.particleVirial[i]=0.0;
process_d1=true;
}
}
if (p1_ind >= 0) {
if (process_d1) pkim->set2_compute((char *) "process_d1Edr");
else pkim->set2_donotcompute((char *) "process_d1Edr");
if (process_d1) pkim->set_compute((char *) "process_dEdr",1,kimerr);
else pkim->set_compute((char *) "process_dEdr",0,kimerr);
}
}
/* ---------------------------------------------------------------------- */
void PairKIM::process_d1Edr(KIM_API_model **ppkim,
void PairKIM::process_dEdr(KIM_API_model **ppkim,
double *de,double *r,double ** pdx,
int *i,int *j,int *ier)
{
@ -898,7 +892,7 @@ void PairKIM::process_d1Edr(KIM_API_model **ppkim,
v=-(*de)/(*r);
if (self->process_dE.virialGlobal_flag ==1 && pkim->virialGlobal_need2add) {
if (self->process_dE.virialGlobal_flag ==1 && pkim->virial_need2add) {
vir[0] = v * dx[0] * dx[0];
vir[1] = v * dx[1] * dx[1];
vir[2] = v * dx[2] * dx[2];
@ -913,26 +907,26 @@ void PairKIM::process_d1Edr(KIM_API_model **ppkim,
self->process_dE.virialGlobal[5] += vir[5];
}
if (self->process_dE.virialPerAtom_flag==1 && pkim->virialPerAtom_need2add ){
if (self->process_dE.particleVirial_flag==1 && pkim->particleVirial_need2add ){
vir[0] =0.5 * v * dx[0] * dx[0];
vir[1] =0.5 * v * dx[1] * dx[1];
vir[2] =0.5 * v * dx[2] * dx[2];
vir[3] =0.5 * v * dx[1] * dx[2];
vir[4] =0.5 * v * dx[0] * dx[2];
vir[5] =0.5 * v * dx[0] * dx[1];
self->process_dE.virialPerAtom[(*i)*6 + 0] += vir[0];
self->process_dE.virialPerAtom[(*i)*6 + 1] += vir[1];
self->process_dE.virialPerAtom[(*i)*6 + 2] += vir[2];
self->process_dE.virialPerAtom[(*i)*6 + 3] += vir[3];
self->process_dE.virialPerAtom[(*i)*6 + 4] += vir[4];
self->process_dE.virialPerAtom[(*i)*6 + 5] += vir[5];
self->process_dE.particleVirial[(*i)*6 + 0] += vir[0];
self->process_dE.particleVirial[(*i)*6 + 1] += vir[1];
self->process_dE.particleVirial[(*i)*6 + 2] += vir[2];
self->process_dE.particleVirial[(*i)*6 + 3] += vir[3];
self->process_dE.particleVirial[(*i)*6 + 4] += vir[4];
self->process_dE.particleVirial[(*i)*6 + 5] += vir[5];
self->process_dE.virialPerAtom[(*j)*6 + 0] += vir[0];
self->process_dE.virialPerAtom[(*j)*6 + 1] += vir[1];
self->process_dE.virialPerAtom[(*j)*6 + 2] += vir[2];
self->process_dE.virialPerAtom[(*j)*6 + 3] += vir[3];
self->process_dE.virialPerAtom[(*j)*6 + 4] += vir[4];
self->process_dE.virialPerAtom[(*j)*6 + 5] += vir[5];
self->process_dE.particleVirial[(*j)*6 + 0] += vir[0];
self->process_dE.particleVirial[(*j)*6 + 1] += vir[1];
self->process_dE.particleVirial[(*j)*6 + 2] += vir[2];
self->process_dE.particleVirial[(*j)*6 + 3] += vir[3];
self->process_dE.particleVirial[(*j)*6 + 4] += vir[4];
self->process_dE.particleVirial[(*j)*6 + 5] += vir[5];
}
*ier = KIM_STATUS_OK;

64
src/KIM/pair_kim.h
View File

@ -58,26 +58,24 @@ class PairKIM : public Pair {
// KIM data
// static PairKIM *self;
// static PairKIM *self;
KIM_API_model *pkim;
int coordinates_ind,numberOfAtoms_ind,numberAtomTypes_ind;
int atomTypes_ind,compute_ind;
int get_half_neigh_ind,get_full_neigh_ind,neighObject_ind;
int coordinates_ind,numberOfParticles_ind,numberParticleTypes_ind;
int particleTypes_ind,compute_ind;
int get_neigh_ind,neighObject_ind;
int cutoff_ind,energy_ind;
int energyPerAtom_ind,force_ind,forces_ind,virialGlobal_ind;
int virialPerAtom_ind,process_d1Edr_ind;
int particleEnergy_ind,force_ind,forces_ind,virialGlobal_ind;
int particleVirial_ind,process_dEdr_ind;
int localnall;
int pointsto; //get_neigh iterator index
double *Rij;//size of [3*KIM_API_MAX_NEIGHBORS]
struct process_fij_4_pair_KIM{
double *virialGlobal;
double *virialPerAtom;
double *particleVirial;
int virialGlobal_flag;
int virialPerAtom_flag;
int *numberOfAtoms;
int particleVirial_flag;
int *numberOfParticles;
bool halfNeighbors;
};
process_fij_4_pair_KIM process_dE;
@ -104,7 +102,7 @@ class PairKIM : public Pair {
// static methods used as callbacks from KIM
static int get_neigh(void **,int *, int *, int *, int *, int **, double **);
static void process_d1Edr(KIM_API_model **, double *, double *,
static void process_dEdr(KIM_API_model **, double *, double *,
double **, int *, int *, int *);
};
@ -112,45 +110,3 @@ class PairKIM : public Pair {
#endif
#endif
/* ERROR/WARNING messages:
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file.
E: Pair style kim requires newton pair off
Self-explanatory.
E: All pair coeffs are not set
All pair coefficients must be set in the data file or by the
pair_coeff command before running a simulation.
E: KIM neighbor iterator exceeded range
This error should not normally occur if the KIM library is working
correctly.
E: KIM_DIR environement variable is unset
The KIM library requires that this environment variable be set before
running LAMMPS>
E: PWD environement variable is unset
The KIM library requires that this environment variable be set before
running LAMMPS>
E: KIM initialization failed
This is an error return from the KIM library.
*/

4
src/balance.cpp
View File

@ -571,8 +571,8 @@ void Balance::stats(int dim, int n, double *split, bigint *count)
count = atoms per slice
split = current N+1 cuts, with 0.0 and 1.0 at end points
overwrite split with new cuts
diffusion means slices with more atoms than their neighbors
"send" them atoms by moving cut closer to sender, further from receiver
diffusion means slices with more atoms than their neighbors "send" atoms,
by moving cut closer to sender, further from receiver
------------------------------------------------------------------------- */
void Balance::adjust(int n, bigint *count, double *split)