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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11306 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2014-01-24 21:43:20 +00:00
parent 48a85cdd9c
commit 418e9cf0bb
18 changed files with 83 additions and 77 deletions
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4
src/USER-OMP/fix_shear_history_omp.cpp
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@ -72,7 +72,7 @@ void FixShearHistoryOMP::pre_exchange()
for (i = lfrom; i < lto; i++) npartner[i] = 0;
MyPage <int> &ipg = ipage[tid];
MyPage <tagint> &ipg = ipage[tid];
MyPage <double[3]> &dpg = dpage[tid];
ipg.reset();
dpg.reset();
@ -80,7 +80,7 @@ void FixShearHistoryOMP::pre_exchange()
// 1st loop over neighbor list
// calculate nparter for each owned atom
int *tag = atom->tag;
tagint *tag = atom->tag;
NeighList *list = pair->list;
inum = list->inum;

20
src/USER-OMP/neigh_full_omp.cpp
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@ -43,9 +43,9 @@ void Neighbor::full_nsq_omp(NeighList *list)
double xtmp,ytmp,ztmp,delx,dely,delz,rsq;
int *neighptr;
int **special = atom->special;
tagint **special = atom->special;
int **nspecial = atom->nspecial;
int *tag = atom->tag;
tagint *tag = atom->tag;
double **x = atom->x;
int *type = atom->type;
@ -131,9 +131,9 @@ void Neighbor::full_nsq_ghost_omp(NeighList *list)
double xtmp,ytmp,ztmp,delx,dely,delz,rsq;
int *neighptr;
int **special = atom->special;
tagint **special = atom->special;
int **nspecial = atom->nspecial;
int *tag = atom->tag;
tagint *tag = atom->tag;
double **x = atom->x;
int *type = atom->type;
@ -235,9 +235,9 @@ void Neighbor::full_bin_omp(NeighList *list)
double xtmp,ytmp,ztmp,delx,dely,delz,rsq;
int *neighptr;
int **special = atom->special;
tagint **special = atom->special;
int **nspecial = atom->nspecial;
int *tag = atom->tag;
tagint *tag = atom->tag;
double **x = atom->x;
int *type = atom->type;
@ -334,9 +334,9 @@ void Neighbor::full_bin_ghost_omp(NeighList *list)
int xbin,ybin,zbin,xbin2,ybin2,zbin2;
int *neighptr;
int **special = atom->special;
tagint **special = atom->special;
int **nspecial = atom->nspecial;
int *tag = atom->tag;
tagint *tag = atom->tag;
double **x = atom->x;
int *type = atom->type;
@ -462,9 +462,9 @@ void Neighbor::full_multi_omp(NeighList *list)
// loop over each atom, storing neighbors
int **special = atom->special;
tagint **special = atom->special;
int **nspecial = atom->nspecial;
int *tag = atom->tag;
tagint *tag = atom->tag;
double **x = atom->x;
int *type = atom->type;

12
src/USER-OMP/neigh_gran_omp.cpp
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@ -51,7 +51,8 @@ void Neighbor::granular_nsq_no_newton_omp(NeighList *list)
int *neighptr,*touchptr;
double *shearptr;
int *npartner,**partner;
int *npartner;
tagint **partner;
double (**shearpartner)[3];
int **firsttouch;
double **firstshear;
@ -60,7 +61,7 @@ void Neighbor::granular_nsq_no_newton_omp(NeighList *list)
double **x = atom->x;
double *radius = atom->radius;
int *tag = atom->tag;
tagint *tag = atom->tag;
int *type = atom->type;
int *mask = atom->mask;
tagint *molecule = atom->molecule;
@ -189,7 +190,7 @@ void Neighbor::granular_nsq_newton_omp(NeighList *list)
double **x = atom->x;
double *radius = atom->radius;
int *tag = atom->tag;
tagint *tag = atom->tag;
int *type = atom->type;
int *mask = atom->mask;
tagint *molecule = atom->molecule;
@ -292,7 +293,8 @@ void Neighbor::granular_bin_no_newton_omp(NeighList *list)
MyPage<int> *ipage_touch;
MyPage<double> *dpage_shear;
int *npartner,**partner;
int *npartner;
tagint **partner;
double (**shearpartner)[3];
int **firsttouch;
double **firstshear;
@ -301,7 +303,7 @@ void Neighbor::granular_bin_no_newton_omp(NeighList *list)
double **x = atom->x;
double *radius = atom->radius;
int *tag = atom->tag;
tagint *tag = atom->tag;
int *type = atom->type;
int *mask = atom->mask;
tagint *molecule = atom->molecule;

16
src/USER-OMP/neigh_half_bin_omp.cpp
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@ -49,9 +49,9 @@ void Neighbor::half_bin_no_newton_omp(NeighList *list)
// loop over each atom, storing neighbors
int **special = atom->special;
tagint **special = atom->special;
int **nspecial = atom->nspecial;
int *tag = atom->tag;
tagint *tag = atom->tag;
double **x = atom->x;
int *type = atom->type;
@ -152,9 +152,9 @@ void Neighbor::half_bin_no_newton_ghost_omp(NeighList *list)
// loop over each atom, storing neighbors
int **special = atom->special;
tagint **special = atom->special;
int **nspecial = atom->nspecial;
int *tag = atom->tag;
tagint *tag = atom->tag;
double **x = atom->x;
int *type = atom->type;
@ -281,9 +281,9 @@ void Neighbor::half_bin_newton_omp(NeighList *list)
// loop over each atom, storing neighbors
int **special = atom->special;
tagint **special = atom->special;
int **nspecial = atom->nspecial;
int *tag = atom->tag;
tagint *tag = atom->tag;
double **x = atom->x;
int *type = atom->type;
@ -407,9 +407,9 @@ void Neighbor::half_bin_newton_tri_omp(NeighList *list)
// loop over each atom, storing neighbors
int **special = atom->special;
tagint **special = atom->special;
int **nspecial = atom->nspecial;
int *tag = atom->tag;
tagint *tag = atom->tag;
double **x = atom->x;
int *type = atom->type;

12
src/USER-OMP/neigh_half_multi_omp.cpp
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@ -51,9 +51,9 @@ void Neighbor::half_multi_no_newton_omp(NeighList *list)
// loop over each atom, storing neighbors
int **special = atom->special;
tagint **special = atom->special;
int **nspecial = atom->nspecial;
int *tag = atom->tag;
tagint *tag = atom->tag;
double **x = atom->x;
int *type = atom->type;
@ -157,9 +157,9 @@ void Neighbor::half_multi_newton_omp(NeighList *list)
// loop over each atom, storing neighbors
int **special = atom->special;
tagint **special = atom->special;
int **nspecial = atom->nspecial;
int *tag = atom->tag;
tagint *tag = atom->tag;
double **x = atom->x;
int *type = atom->type;
@ -291,9 +291,9 @@ void Neighbor::half_multi_newton_tri_omp(NeighList *list)
// loop over each atom, storing neighbors
int **special = atom->special;
tagint **special = atom->special;
int **nspecial = atom->nspecial;
int *tag = atom->tag;
tagint *tag = atom->tag;
double **x = atom->x;
int *type = atom->type;

12
src/USER-OMP/neigh_half_nsq_omp.cpp
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@ -45,9 +45,9 @@ void Neighbor::half_nsq_no_newton_omp(NeighList *list)
double xtmp,ytmp,ztmp,delx,dely,delz,rsq;
int *neighptr;
int **special = atom->special;
tagint **special = atom->special;
int **nspecial = atom->nspecial;
int *tag = atom->tag;
tagint *tag = atom->tag;
double **x = atom->x;
int *type = atom->type;
@ -134,9 +134,9 @@ void Neighbor::half_nsq_no_newton_ghost_omp(NeighList *list)
double xtmp,ytmp,ztmp,delx,dely,delz,rsq;
int *neighptr;
int **special = atom->special;
tagint **special = atom->special;
int **nspecial = atom->nspecial;
int *tag = atom->tag;
tagint *tag = atom->tag;
double **x = atom->x;
int *type = atom->type;
@ -243,9 +243,9 @@ void Neighbor::half_nsq_newton_omp(NeighList *list)
// loop over each atom, storing neighbors
int **special = atom->special;
tagint **special = atom->special;
int **nspecial = atom->nspecial;
int *tag = atom->tag;
tagint *tag = atom->tag;
double **x = atom->x;
int *type = atom->type;

20
src/USER-OMP/neigh_respa_omp.cpp
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@ -52,9 +52,9 @@ void Neighbor::respa_nsq_no_newton_omp(NeighList *list)
// loop over each atom, storing neighbors
int **special = atom->special;
tagint **special = atom->special;
int **nspecial = atom->nspecial;
int *tag = atom->tag;
tagint *tag = atom->tag;
double **x = atom->x;
int *type = atom->type;
@ -203,9 +203,9 @@ void Neighbor::respa_nsq_newton_omp(NeighList *list)
// loop over each atom, storing neighbors
int **special = atom->special;
tagint **special = atom->special;
int **nspecial = atom->nspecial;
int *tag = atom->tag;
tagint *tag = atom->tag;
double **x = atom->x;
int *type = atom->type;
@ -375,9 +375,9 @@ void Neighbor::respa_bin_no_newton_omp(NeighList *list)
// loop over each atom, storing neighbors
int **special = atom->special;
tagint **special = atom->special;
int **nspecial = atom->nspecial;
int *tag = atom->tag;
tagint *tag = atom->tag;
double **x = atom->x;
int *type = atom->type;
@ -538,9 +538,9 @@ void Neighbor::respa_bin_newton_omp(NeighList *list)
// loop over each atom, storing neighbors
int **special = atom->special;
tagint **special = atom->special;
int **nspecial = atom->nspecial;
int *tag = atom->tag;
tagint *tag = atom->tag;
double **x = atom->x;
int *type = atom->type;
@ -742,9 +742,9 @@ void Neighbor::respa_bin_newton_tri_omp(NeighList *list)
// loop over each atom, storing neighbors
int **special = atom->special;
tagint **special = atom->special;
int **nspecial = atom->nspecial;
int *tag = atom->tag;
tagint *tag = atom->tag;
double **x = atom->x;
int *type = atom->type;

15
src/USER-OMP/pair_airebo_omp.cpp
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@ -1836,7 +1836,8 @@ double PairAIREBOOMP::bondorderLJ_thr(int i, int j, double rij[3], double rijmag
void PairAIREBOOMP::FREBO_thr(int ifrom, int ito, int evflag, int eflag,
int vflag_atom, ThrData * const thr)
{
int i,j,k,m,ii,itype,jtype,itag,jtag;
int i,j,k,m,ii,itype,jtype;
tagint itag,jtag;
double delx,dely,delz,evdwl,fpair,xtmp,ytmp,ztmp;
double rsq,rij,wij;
double Qij,Aij,alphaij,VR,pre,dVRdi,VA,term,bij,dVAdi,dVA;
@ -1848,7 +1849,7 @@ void PairAIREBOOMP::FREBO_thr(int ifrom, int ito, int evflag, int eflag,
const double * const * const x = atom->x;
double * const * const f = thr->get_f();
int *type = atom->type;
int *tag = atom->tag;
tagint *tag = atom->tag;
int nlocal = atom->nlocal;
ilist = list->ilist;
@ -1933,7 +1934,8 @@ void PairAIREBOOMP::FREBO_thr(int ifrom, int ito, int evflag, int eflag,
void PairAIREBOOMP::FLJ_thr(int ifrom, int ito, int evflag, int eflag,
int vflag_atom, ThrData * const thr)
{
int i,j,k,m,ii,jj,kk,mm,jnum,itype,jtype,ktype,mtype,itag,jtag;
int i,j,k,m,ii,jj,kk,mm,jnum,itype,jtype,ktype,mtype;
tagint itag,jtag;
int atomi,atomj,atomk,atomm;
int testpath,npath,done;
double evdwl,fpair,xtmp,ytmp,ztmp;
@ -1963,7 +1965,7 @@ void PairAIREBOOMP::FLJ_thr(int ifrom, int ito, int evflag, int eflag,
const double * const * const x = atom->x;
double * const * const f = thr->get_f();
int *tag = atom->tag;
tagint *tag = atom->tag;
int *type = atom->type;
int nlocal = atom->nlocal;
@ -2297,7 +2299,8 @@ void PairAIREBOOMP::FLJ_thr(int ifrom, int ito, int evflag, int eflag,
void PairAIREBOOMP::TORSION_thr(int ifrom, int ito,
int evflag, int eflag, ThrData * const thr)
{
int i,j,k,l,ii,itag,jtag;
int i,j,k,l,ii;
tagint itag,jtag;
double evdwl,fpair,xtmp,ytmp,ztmp;
double cos321;
double w21,dw21,cos234,w34,dw34;
@ -2322,7 +2325,7 @@ void PairAIREBOOMP::TORSION_thr(int ifrom, int ito,
const double * const * const x = atom->x;
double * const * const f = thr->get_f();
int *type = atom->type;
int *tag = atom->tag;
tagint *tag = atom->tag;
ilist = list->ilist;

11
src/USER-OMP/pair_comb_omp.cpp
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@ -81,7 +81,8 @@ template <int EVFLAG, int EFLAG, int VFLAG_ATOM>
void PairCombOMP::eval(int iifrom, int iito, ThrData * const thr)
{
int i,j,k,ii,jj,kk,jnum,iparam_i;
int itag,jtag,itype,jtype,ktype,iparam_ij,iparam_ijk;
tagint itag,jtag;
int itype,jtype,ktype,iparam_ij,iparam_ijk;
double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair;
double rsq,rsq1,rsq2;
double delr1[3],delr2[3],fi[3],fj[3],fk[3];
@ -101,7 +102,7 @@ void PairCombOMP::eval(int iifrom, int iito, ThrData * const thr)
const double * const * const x = atom->x;
double * const * const f = thr->get_f();
const double * const q = atom->q;
const int * const tag = atom->tag;
const tagint * const tag = atom->tag;
const int * const type = atom->type;
const int nlocal = atom->nlocal;
@ -383,7 +384,7 @@ double PairCombOMP::yasu_char(double *qf_fix, int &igroup)
const double * const * const x = atom->x;
const double * const q = atom->q;
const int * const type = atom->type;
const int * const tag = atom->tag;
const tagint * const tag = atom->tag;
const int inum = list->inum;
const int * const ilist = list->ilist;
@ -418,7 +419,7 @@ double PairCombOMP::yasu_char(double *qf_fix, int &igroup)
int mr1,mr2,mr3;
const int i = ilist[ii];
const int itag = tag[i];
const tagint itag = tag[i];
int nj = 0;
if (mask[i] & groupbit) {
@ -441,7 +442,7 @@ double PairCombOMP::yasu_char(double *qf_fix, int &igroup)
for (int jj = 0; jj < jnum; jj++) {
const int j = jlist[jj] & NEIGHMASK;
const int jtag = tag[j];
const tagint jtag = tag[j];
if (itag > jtag) {
if ((itag+jtag) % 2 == 0) continue;

4
src/USER-OMP/pair_hbond_dreiding_lj_omp.cpp
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@ -129,7 +129,7 @@ void PairHbondDreidingLJOMP::eval(int iifrom, int iito, ThrData * const thr)
const int * _noalias const type = atom->type;
const double * _noalias const special_lj = force->special_lj;
const int * const * const nspecial = atom->nspecial;
const int * const * const special = atom->special;
const tagint * const * const special = atom->special;
double fxtmp,fytmp,fztmp;
ilist = list->ilist;
@ -150,7 +150,7 @@ void PairHbondDreidingLJOMP::eval(int iifrom, int iito, ThrData * const thr)
itype = type[i];
if (!donor[itype]) continue;
const int * const klist = special[i];
const tagint * const klist = special[i];
const int knum = nspecial[i][0];
jlist = firstneigh[i];
jnum = numneigh[i];

4
src/USER-OMP/pair_hbond_dreiding_morse_omp.cpp
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@ -128,7 +128,7 @@ void PairHbondDreidingMorseOMP::eval(int iifrom, int iito, ThrData * const thr)
const int * _noalias const type = atom->type;
const double * _noalias const special_lj = force->special_lj;
const int * const * const nspecial = atom->nspecial;
const int * const * const special = atom->special;
const tagint * const * const special = atom->special;
double fxtmp,fytmp,fztmp;
ilist = list->ilist;
@ -149,7 +149,7 @@ void PairHbondDreidingMorseOMP::eval(int iifrom, int iito, ThrData * const thr)
itype = type[i];
if (!donor[itype]) continue;
const int * const klist = special[i];
const tagint * const klist = special[i];
const int knum = nspecial[i][0];
jlist = firstneigh[i];
jnum = numneigh[i];

5
src/USER-OMP/pair_nb3b_harmonic_omp.cpp
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@ -69,7 +69,8 @@ void PairNb3bHarmonicOMP::compute(int eflag, int vflag)
template <int EVFLAG, int EFLAG>
void PairNb3bHarmonicOMP::eval(int iifrom, int iito, ThrData * const thr)
{
int i,j,k,ii,jj,kk,jnum,jnumm1,itag,jtag;
int i,j,k,ii,jj,kk,jnum,jnumm1;
tagint itag,jtag;
int itype,jtype,ktype,ijparam,ikparam,ijkparam;
double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
double rsq,rsq1,rsq2;
@ -80,7 +81,7 @@ void PairNb3bHarmonicOMP::eval(int iifrom, int iito, ThrData * const thr)
const dbl3_t * _noalias const x = (dbl3_t *) atom->x[0];
dbl3_t * _noalias const f = (dbl3_t *) thr->get_f()[0];
const int * _noalias const tag = atom->tag;
const tagint * _noalias const tag = atom->tag;
const int * _noalias const type = atom->type;
const int nlocal = atom->nlocal;

4
src/USER-OMP/pair_peri_lps_omp.cpp
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@ -112,7 +112,7 @@ void PairPeriLPSOMP::eval(int iifrom, int iito, ThrData * const thr)
double *s0 = atom->s0;
double **x0 = atom->x0;
double **r0 = ((FixPeriNeigh *) modify->fix[ifix_peri])->r0;
int **partner = ((FixPeriNeigh *) modify->fix[ifix_peri])->partner;
tagint **partner = ((FixPeriNeigh *) modify->fix[ifix_peri])->partner;
int *npartner = ((FixPeriNeigh *) modify->fix[ifix_peri])->npartner;
double *wvolume = ((FixPeriNeigh *) modify->fix[ifix_peri])->wvolume;
@ -375,7 +375,7 @@ void PairPeriLPSOMP::compute_dilatation_thr(int ifrom, int ito)
double half_lc = 0.5*lc;
double **r0 = ((FixPeriNeigh *) modify->fix[ifix_peri])->r0;
int **partner = ((FixPeriNeigh *) modify->fix[ifix_peri])->partner;
tagint **partner = ((FixPeriNeigh *) modify->fix[ifix_peri])->partner;
int *npartner = ((FixPeriNeigh *) modify->fix[ifix_peri])->npartner;
double *wvolume = ((FixPeriNeigh *) modify->fix[ifix_peri])->wvolume;

2
src/USER-OMP/pair_peri_pmb_omp.cpp
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@ -108,7 +108,7 @@ void PairPeriPMBOMP::eval(int iifrom, int iito, ThrData * const thr)
double *s0 = atom->s0;
double **x0 = atom->x0;
double **r0 = ((FixPeriNeigh *) modify->fix[ifix_peri])->r0;
int **partner = ((FixPeriNeigh *) modify->fix[ifix_peri])->partner;
tagint **partner = ((FixPeriNeigh *) modify->fix[ifix_peri])->partner;
int *npartner = ((FixPeriNeigh *) modify->fix[ifix_peri])->npartner;
// lc = lattice constant

5
src/USER-OMP/pair_sw_omp.cpp
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@ -69,7 +69,8 @@ void PairSWOMP::compute(int eflag, int vflag)
template <int EVFLAG, int EFLAG>
void PairSWOMP::eval(int iifrom, int iito, ThrData * const thr)
{
int i,j,k,ii,jj,kk,jnum,jnumm1,itag,jtag;
int i,j,k,ii,jj,kk,jnum,jnumm1;
tagint itag,jtag;
int itype,jtype,ktype,ijparam,ikparam,ijkparam;
double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
double rsq,rsq1,rsq2;
@ -80,7 +81,7 @@ void PairSWOMP::eval(int iifrom, int iito, ThrData * const thr)
const dbl3_t * _noalias const x = (dbl3_t *) atom->x[0];
dbl3_t * _noalias const f = (dbl3_t *) thr->get_f()[0];
const int * _noalias const tag = atom->tag;
const tagint * _noalias const tag = atom->tag;
const int * _noalias const type = atom->type;
const int nlocal = atom->nlocal;

5
src/USER-OMP/pair_tersoff_mod_omp.cpp
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@ -72,7 +72,8 @@ template <int EVFLAG, int EFLAG, int VFLAG_ATOM>
void PairTersoffMODOMP::eval(int iifrom, int iito, ThrData * const thr)
{
int i,j,k,ii,jj,kk,jnum;
int itag,jtag,itype,jtype,ktype,iparam_ij,iparam_ijk;
tagint itag,jtag;
int itype,jtype,ktype,iparam_ij,iparam_ijk;
double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
double rsq,rsq1,rsq2;
double delr1[3],delr2[3],fi[3],fj[3],fk[3];
@ -83,7 +84,7 @@ void PairTersoffMODOMP::eval(int iifrom, int iito, ThrData * const thr)
const dbl3_t * _noalias const x = (dbl3_t *) atom->x[0];
dbl3_t * _noalias const f = (dbl3_t *) thr->get_f()[0];
const int * _noalias const tag = atom->tag;
const tagint * _noalias const tag = atom->tag;
const int * _noalias const type = atom->type;
const int nlocal = atom->nlocal;

5
src/USER-OMP/pair_tersoff_omp.cpp
View File

@ -72,7 +72,8 @@ template <int EVFLAG, int EFLAG, int VFLAG_ATOM>
void PairTersoffOMP::eval(int iifrom, int iito, ThrData * const thr)
{
int i,j,k,ii,jj,kk,jnum;
int itag,jtag,itype,jtype,ktype,iparam_ij,iparam_ijk;
tagint itag,jtag;
int itype,jtype,ktype,iparam_ij,iparam_ijk;
double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
double rsq,rsq1,rsq2;
double delr1[3],delr2[3],fi[3],fj[3],fk[3];
@ -83,7 +84,7 @@ void PairTersoffOMP::eval(int iifrom, int iito, ThrData * const thr)
const dbl3_t * _noalias const x = (dbl3_t *) atom->x[0];
dbl3_t * _noalias const f = (dbl3_t *) thr->get_f()[0];
const int * _noalias const tag = atom->tag;
const tagint * _noalias const tag = atom->tag;
const int * _noalias const type = atom->type;
const int nlocal = atom->nlocal;

4
src/USER-OMP/thr_omp.cpp
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@ -16,10 +16,6 @@
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#ifdef LAMMPS_BIGBIG
#error LAMMPS_BIGBIG not supported by this file
#endif
#include "atom.h"
#include "comm.h"
#include "error.h"