Commit 8ed88c02 authored by sjplimp's avatar sjplimp
Browse files 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@274 f3b2605a-c512-4ea7-a41b-209d697bcdaa
parent 4b48dc81

src/MAKE/Makefile.linux

+0 −2
Original line number Diff line number Diff line
@@ -8,8 +8,6 @@ SHELL = /bin/sh 
CC =		icc

CCFLAGS =	-O -I/home/sjplimp/tools/mpich/include \

		-I/home/sjplimp/tools/fftw/include -DFFT_FFTW -DGZIP

#CCFLAGS =	-O -restrict -I/home/sjplimp/tools/mpich/include \

#		-I/home/sjplimp/tools/fftw/include -DFFT_FFTW -DGZIP

DEPFLAGS =	-M

LINK =		icc

LINKFLAGS =	-O -L/home/sjplimp/tools/mpich/lib \

src/OPT/pair_eam_opt.cpp

+1 −6
Original line number Diff line number Diff line
@@ -25,12 +25,7 @@ using namespace LAMMPS_NS; 


/* ---------------------------------------------------------------------- */



PairEAMOpt::PairEAMOpt(LAMMPS *lmp) : PairEAM(lmp)

{

  rhor_ = NULL;

  frho_ = NULL;

  z2r_ = NULL;

}

PairEAMOpt::PairEAMOpt(LAMMPS *lmp) : PairEAM(lmp) {}



/* ---------------------------------------------------------------------- */

src/OPT/pair_eam_opt.h

+19 −23
Original line number Diff line number Diff line
@@ -45,11 +45,7 @@ class PairEAMOpt : virtual public PairEAM { 
  virtual ~PairEAMOpt() {}

  void compute(int, int);



 protected:

  double* restrict rhor_;

  double* restrict frho_;

  double* restrict z2r_;



 private:

  template < int EFLAG, int VFLAG, int NEWTON_PAIR > void eval();

};
@@ -75,8 +71,8 @@ void PairEAMOpt::eval() 
    double _pad[3];

  } fast_gamma_t;

  

  double** restrict f;

  double* restrict coeff;

  double** __restrict__ f;

  double* __restrict__ coeff;

  

  // grow energy array if necessary
@@ -94,28 +90,28 @@ void PairEAMOpt::eval() 
  if (VFLAG == 2) f = update->f_pair;

  else f = atom->f;

  

  double** restrict x = atom->x;

  int* restrict type = atom->type;

  double** __restrict__ x = atom->x;

  int* __restrict__ type = atom->type;

  int nlocal = atom->nlocal;

  

  vec3_t* restrict xx = (vec3_t*)x[0];

  vec3_t* restrict ff = (vec3_t*)f[0];

  vec3_t* __restrict__ xx = (vec3_t*)x[0];

  vec3_t* __restrict__ ff = (vec3_t*)f[0];

  

  double tmp_cutforcesq = cutforcesq;

  double tmp_rdr = rdr;

  int nr2 = nr-2;

  int nr1 = nr-1;

  

  int** restrict firstneigh = neighbor->firstneigh;

  int* restrict num = neighbor->numneigh;

  int** __restrict__ firstneigh = neighbor->firstneigh;

  int* __restrict__ num = neighbor->numneigh;

  

  int ntypes = atom->ntypes;

  int ntypes2 = ntypes*ntypes;

  

  fast_alpha_t* restrict fast_alpha = 

  fast_alpha_t* __restrict__ fast_alpha = 

    (fast_alpha_t*) malloc(ntypes2*(nr+1)*sizeof(fast_alpha_t));

  for( int i = 0; i < ntypes; i++) for( int j = 0; j < ntypes; j++) {

    fast_alpha_t* restrict tab = &fast_alpha[i*ntypes*nr+j*nr];

    fast_alpha_t* __restrict__ tab = &fast_alpha[i*ntypes*nr+j*nr];

    for(int m = 1; m <= nr; m++) {

      tab[m].rhor0i =  rhor_spline[type2rhor[i+1][j+1]][m][6];

      tab[m].rhor1i =  rhor_spline[type2rhor[i+1][j+1]][m][5];
@@ -127,12 +123,12 @@ void PairEAMOpt::eval() 
      tab[m].rhor3j =  rhor_spline[type2rhor[j+1][i+1]][m][3];

    }

  }

  fast_alpha_t* restrict tabeight = fast_alpha;

  fast_alpha_t* __restrict__ tabeight = fast_alpha;

  

  fast_gamma_t* restrict fast_gamma = 

  fast_gamma_t* __restrict__ fast_gamma = 

    (fast_gamma_t*) malloc(ntypes2*(nr+1)*sizeof(fast_gamma_t));

  for( int i = 0; i < ntypes; i++) for( int j = 0; j < ntypes; j++) {

    fast_gamma_t* restrict tab = &fast_gamma[i*ntypes*nr+j*nr];

    fast_gamma_t* __restrict__ tab = &fast_gamma[i*ntypes*nr+j*nr];

    for(int m = 1; m <= nr; m++) {

      tab[m].rhor4i =  rhor_spline[type2rhor[i+1][j+1]][m][2];

      tab[m].rhor5i =  rhor_spline[type2rhor[i+1][j+1]][m][1];
@@ -149,7 +145,7 @@ void PairEAMOpt::eval() 
      tab[m].z2r6 =  z2r_spline[type2z2r[i+1][j+1]][m][0];

    }

  }

  fast_gamma_t* restrict tabss = fast_gamma;

  fast_gamma_t* __restrict__ tabss = fast_gamma;

  

  // zero out density
@@ -166,12 +162,12 @@ void PairEAMOpt::eval() 
    double ytmp = xx[i].y;

    double ztmp = xx[i].z;

    int itype = type[i] - 1;

    int* restrict neighs = firstneigh[i];

    int* __restrict__ neighs = firstneigh[i];

    int numneigh = num[i];

    

    double tmprho = rho[i];

    

    fast_alpha_t* restrict tabeighti = &tabeight[itype*ntypes*nr];

    fast_alpha_t* __restrict__ tabeighti = &tabeight[itype*ntypes*nr];

    for (int k = 0; k < numneigh; k++) {

      int j = neighs[k];
@@ -238,7 +234,7 @@ void PairEAMOpt::eval() 
    double ztmp = xx[i].z;

    int itype = type[i];

    int itype1 = type[i] - 1;

    int* restrict neighs = firstneigh[i];

    int* __restrict__ neighs = firstneigh[i];

    int numneigh = num[i];

    

    double tmpfx = 0.0;
@@ -247,7 +243,7 @@ void PairEAMOpt::eval() 
    

    double fpi = fp[i];

    

    fast_gamma_t* restrict tabssi = &tabss[itype1*ntypes*nr];

    fast_gamma_t* __restrict__ tabssi = &tabss[itype1*ntypes*nr];

    for (int k = 0; k < numneigh; k++) {

      int j = neighs[k];

src/OPT/pair_lj_charmm_coul_long_opt.h

+15 −15
Original line number Diff line number Diff line
@@ -75,8 +75,8 @@ void PairLJCharmmCoulLongOpt::eval() 
  double grij,expm2,prefactor,t,erfc;

  double factor,phicoul,philj,switch1,switch2;

  

  int* restrict neighs;

  double** restrict f;

  int* __restrict__ neighs;

  double** __restrict__ f;

  

  float rsq;

  int *int_rsq = (int *) &rsq;
@@ -87,19 +87,19 @@ void PairLJCharmmCoulLongOpt::eval() 
  if (VFLAG == 2) f = update->f_pair;

  else f = atom->f;

  

  double** restrict x = atom->x;

  double* restrict q = atom->q;

  int* restrict type = atom->type;

  double** __restrict__ x = atom->x;

  double* __restrict__ q = atom->q;

  int* __restrict__ type = atom->type;

  int nlocal = atom->nlocal;

  int nall = atom->nlocal + atom->nghost;

  double* restrict special_coul = force->special_coul;

  double* restrict special_lj = force->special_lj;

  double* __restrict__ special_coul = force->special_coul;

  double* __restrict__ special_lj = force->special_lj;

  double qqrd2e = force->qqrd2e;

  int** restrict firstneigh = neighbor->firstneigh;

  int* restrict num = neighbor->numneigh;

  int** __restrict__ firstneigh = neighbor->firstneigh;

  int* __restrict__ num = neighbor->numneigh;

  

  vec3_t* restrict xx = (vec3_t*)x[0];

  vec3_t* restrict ff = (vec3_t*)f[0];

  vec3_t* __restrict__ xx = (vec3_t*)x[0];

  vec3_t* __restrict__ ff = (vec3_t*)f[0];

  

  int ntypes = atom->ntypes;

  int ntypes2 = ntypes*ntypes;
@@ -107,7 +107,7 @@ void PairLJCharmmCoulLongOpt::eval() 
  double tmp_coef1 = 1.0/denom_lj;

  double tmp_coef2 = cut_ljsq - 3.0*cut_lj_innersq;

  

  fast_alpha_t* restrict fast_alpha = 

  fast_alpha_t* __restrict__ fast_alpha = 

    (fast_alpha_t*)malloc(ntypes2*sizeof(fast_alpha_t));

  for( int i = 0; i < ntypes; i++) for( int j = 0; j < ntypes; j++) {

    fast_alpha_t& a = fast_alpha[i*ntypes+j];
@@ -117,7 +117,7 @@ void PairLJCharmmCoulLongOpt::eval() 
    a.lj3 = lj3[i+1][j+1];

    a.lj4 = lj4[i+1][j+1];

  }

  fast_alpha_t* restrict tabsix = fast_alpha;

  fast_alpha_t* __restrict__ tabsix = fast_alpha;

  

  // loop over neighbors of my atoms
@@ -127,14 +127,14 @@ void PairLJCharmmCoulLongOpt::eval() 
    double ytmp = xx[i].y;

    double ztmp = xx[i].z;

    itype = type[i] - 1;

    int* restrict neighs = firstneigh[i];

    int* __restrict__ neighs = firstneigh[i];

    int numneigh = num[i];

    

    double tmpfx = 0.0;

    double tmpfy = 0.0;

    double tmpfz = 0.0;

    

    fast_alpha_t* restrict tabsixi = (fast_alpha_t*) &tabsix[itype*ntypes];

    fast_alpha_t* __restrict__ tabsixi = (fast_alpha_t*) &tabsix[itype*ntypes];

    for (k = 0; k < numneigh; k++) {

      j = neighs[k];

src/OPT/pair_lj_cut_opt.h

+13 −13
Original line number Diff line number Diff line
@@ -49,8 +49,8 @@ void PairLJCutOpt::eval() 
    double _pad[2];

  } fast_alpha_t;

  

  int* restrict neighs;

  double** restrict f;

  int* __restrict__ neighs;

  double** __restrict__ f;

  

  eng_vdwl = 0.0;

  if (VFLAG) for (int i = 0; i < 6; i++) virial[i] = 0.0;
@@ -58,21 +58,21 @@ void PairLJCutOpt::eval() 
  if (VFLAG == 2) f = update->f_pair;

  else f = atom->f;

  

  double** restrict x = atom->x;

  int* restrict type = atom->type;

  double** __restrict__ x = atom->x;

  int* __restrict__ type = atom->type;

  int nlocal = atom->nlocal;

  int nall = atom->nlocal + atom->nghost;

  double* restrict special_lj = force->special_lj;

  int** restrict firstneigh = neighbor->firstneigh;

  int* restrict num = neighbor->numneigh;

  double* __restrict__ special_lj = force->special_lj;

  int** __restrict__ firstneigh = neighbor->firstneigh;

  int* __restrict__ num = neighbor->numneigh;

  

  vec3_t* restrict xx = (vec3_t*)x[0];

  vec3_t* restrict ff = (vec3_t*)f[0];

  vec3_t* __restrict__ xx = (vec3_t*)x[0];

  vec3_t* __restrict__ ff = (vec3_t*)f[0];

  

  int ntypes = atom->ntypes;

  int ntypes2 = ntypes*ntypes;

  

  fast_alpha_t* restrict fast_alpha = 

  fast_alpha_t* __restrict__ fast_alpha = 

    (fast_alpha_t*) malloc(ntypes2*sizeof(fast_alpha_t));

  for( int i = 0; i < ntypes; i++) for( int j = 0; j < ntypes; j++) {

    fast_alpha_t& a = fast_alpha[i*ntypes+j];
@@ -83,7 +83,7 @@ void PairLJCutOpt::eval() 
    a.lj4 = lj4[i+1][j+1];

    a.offset = offset[i+1][j+1];

  }

  fast_alpha_t* restrict tabsix = fast_alpha;

  fast_alpha_t* __restrict__ tabsix = fast_alpha;

  

  // loop over neighbors of my atoms
@@ -92,14 +92,14 @@ void PairLJCutOpt::eval() 
    double ytmp = xx[i].y;

    double ztmp = xx[i].z;

    int itype = type[i] - 1;

    int* restrict neighs = firstneigh[i];

    int* __restrict__ neighs = firstneigh[i];

    int numneigh = num[i];

    

    double tmpfx = 0.0;

    double tmpfy = 0.0;

    double tmpfz = 0.0;

    

    fast_alpha_t* restrict tabsixi = (fast_alpha_t*)&tabsix[itype*ntypes];

    fast_alpha_t* __restrict__ tabsixi = (fast_alpha_t*)&tabsix[itype*ntypes];

    

    for (int k = 0; k < numneigh; k++) {

      int j = neighs[k];

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