mirror of https://github.com/lammps/lammps.git
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@274 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
parent
4b48dc819d
commit
8ed88c02de
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@ -8,8 +8,6 @@ SHELL = /bin/sh
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CC = icc
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CCFLAGS = -O -I/home/sjplimp/tools/mpich/include \
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-I/home/sjplimp/tools/fftw/include -DFFT_FFTW -DGZIP
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#CCFLAGS = -O -restrict -I/home/sjplimp/tools/mpich/include \
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# -I/home/sjplimp/tools/fftw/include -DFFT_FFTW -DGZIP
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DEPFLAGS = -M
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LINK = icc
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LINKFLAGS = -O -L/home/sjplimp/tools/mpich/lib \
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@ -25,12 +25,7 @@ using namespace LAMMPS_NS;
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/* ---------------------------------------------------------------------- */
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PairEAMOpt::PairEAMOpt(LAMMPS *lmp) : PairEAM(lmp)
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{
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rhor_ = NULL;
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frho_ = NULL;
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z2r_ = NULL;
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}
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PairEAMOpt::PairEAMOpt(LAMMPS *lmp) : PairEAM(lmp) {}
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/* ---------------------------------------------------------------------- */
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@ -45,11 +45,7 @@ class PairEAMOpt : virtual public PairEAM {
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virtual ~PairEAMOpt() {}
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void compute(int, int);
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protected:
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double* restrict rhor_;
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double* restrict frho_;
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double* restrict z2r_;
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private:
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template < int EFLAG, int VFLAG, int NEWTON_PAIR > void eval();
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};
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@ -75,8 +71,8 @@ void PairEAMOpt::eval()
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double _pad[3];
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} fast_gamma_t;
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double** restrict f;
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double* restrict coeff;
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double** __restrict__ f;
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double* __restrict__ coeff;
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// grow energy array if necessary
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@ -94,28 +90,28 @@ void PairEAMOpt::eval()
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if (VFLAG == 2) f = update->f_pair;
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else f = atom->f;
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double** restrict x = atom->x;
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int* restrict type = atom->type;
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double** __restrict__ x = atom->x;
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int* __restrict__ type = atom->type;
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int nlocal = atom->nlocal;
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vec3_t* restrict xx = (vec3_t*)x[0];
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vec3_t* restrict ff = (vec3_t*)f[0];
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vec3_t* __restrict__ xx = (vec3_t*)x[0];
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vec3_t* __restrict__ ff = (vec3_t*)f[0];
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double tmp_cutforcesq = cutforcesq;
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double tmp_rdr = rdr;
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int nr2 = nr-2;
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int nr1 = nr-1;
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int** restrict firstneigh = neighbor->firstneigh;
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int* restrict num = neighbor->numneigh;
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int** __restrict__ firstneigh = neighbor->firstneigh;
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int* __restrict__ num = neighbor->numneigh;
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int ntypes = atom->ntypes;
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int ntypes2 = ntypes*ntypes;
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fast_alpha_t* restrict fast_alpha =
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fast_alpha_t* __restrict__ fast_alpha =
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(fast_alpha_t*) malloc(ntypes2*(nr+1)*sizeof(fast_alpha_t));
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for( int i = 0; i < ntypes; i++) for( int j = 0; j < ntypes; j++) {
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fast_alpha_t* restrict tab = &fast_alpha[i*ntypes*nr+j*nr];
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fast_alpha_t* __restrict__ tab = &fast_alpha[i*ntypes*nr+j*nr];
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for(int m = 1; m <= nr; m++) {
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tab[m].rhor0i = rhor_spline[type2rhor[i+1][j+1]][m][6];
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tab[m].rhor1i = rhor_spline[type2rhor[i+1][j+1]][m][5];
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@ -127,12 +123,12 @@ void PairEAMOpt::eval()
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tab[m].rhor3j = rhor_spline[type2rhor[j+1][i+1]][m][3];
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}
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}
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fast_alpha_t* restrict tabeight = fast_alpha;
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fast_alpha_t* __restrict__ tabeight = fast_alpha;
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fast_gamma_t* restrict fast_gamma =
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fast_gamma_t* __restrict__ fast_gamma =
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(fast_gamma_t*) malloc(ntypes2*(nr+1)*sizeof(fast_gamma_t));
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for( int i = 0; i < ntypes; i++) for( int j = 0; j < ntypes; j++) {
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fast_gamma_t* restrict tab = &fast_gamma[i*ntypes*nr+j*nr];
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fast_gamma_t* __restrict__ tab = &fast_gamma[i*ntypes*nr+j*nr];
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for(int m = 1; m <= nr; m++) {
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tab[m].rhor4i = rhor_spline[type2rhor[i+1][j+1]][m][2];
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tab[m].rhor5i = rhor_spline[type2rhor[i+1][j+1]][m][1];
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@ -149,7 +145,7 @@ void PairEAMOpt::eval()
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tab[m].z2r6 = z2r_spline[type2z2r[i+1][j+1]][m][0];
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}
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}
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fast_gamma_t* restrict tabss = fast_gamma;
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fast_gamma_t* __restrict__ tabss = fast_gamma;
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// zero out density
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@ -166,12 +162,12 @@ void PairEAMOpt::eval()
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double ytmp = xx[i].y;
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double ztmp = xx[i].z;
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int itype = type[i] - 1;
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int* restrict neighs = firstneigh[i];
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int* __restrict__ neighs = firstneigh[i];
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int numneigh = num[i];
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double tmprho = rho[i];
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fast_alpha_t* restrict tabeighti = &tabeight[itype*ntypes*nr];
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fast_alpha_t* __restrict__ tabeighti = &tabeight[itype*ntypes*nr];
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for (int k = 0; k < numneigh; k++) {
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int j = neighs[k];
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@ -238,7 +234,7 @@ void PairEAMOpt::eval()
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double ztmp = xx[i].z;
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int itype = type[i];
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int itype1 = type[i] - 1;
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int* restrict neighs = firstneigh[i];
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int* __restrict__ neighs = firstneigh[i];
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int numneigh = num[i];
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double tmpfx = 0.0;
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@ -247,7 +243,7 @@ void PairEAMOpt::eval()
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double fpi = fp[i];
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fast_gamma_t* restrict tabssi = &tabss[itype1*ntypes*nr];
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fast_gamma_t* __restrict__ tabssi = &tabss[itype1*ntypes*nr];
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for (int k = 0; k < numneigh; k++) {
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int j = neighs[k];
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@ -75,8 +75,8 @@ void PairLJCharmmCoulLongOpt::eval()
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double grij,expm2,prefactor,t,erfc;
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double factor,phicoul,philj,switch1,switch2;
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int* restrict neighs;
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double** restrict f;
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int* __restrict__ neighs;
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double** __restrict__ f;
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float rsq;
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int *int_rsq = (int *) &rsq;
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@ -87,19 +87,19 @@ void PairLJCharmmCoulLongOpt::eval()
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if (VFLAG == 2) f = update->f_pair;
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else f = atom->f;
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double** restrict x = atom->x;
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double* restrict q = atom->q;
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int* restrict type = atom->type;
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double** __restrict__ x = atom->x;
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double* __restrict__ q = atom->q;
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int* __restrict__ type = atom->type;
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int nlocal = atom->nlocal;
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int nall = atom->nlocal + atom->nghost;
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double* restrict special_coul = force->special_coul;
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double* restrict special_lj = force->special_lj;
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double* __restrict__ special_coul = force->special_coul;
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double* __restrict__ special_lj = force->special_lj;
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double qqrd2e = force->qqrd2e;
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int** restrict firstneigh = neighbor->firstneigh;
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int* restrict num = neighbor->numneigh;
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int** __restrict__ firstneigh = neighbor->firstneigh;
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int* __restrict__ num = neighbor->numneigh;
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vec3_t* restrict xx = (vec3_t*)x[0];
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vec3_t* restrict ff = (vec3_t*)f[0];
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vec3_t* __restrict__ xx = (vec3_t*)x[0];
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vec3_t* __restrict__ ff = (vec3_t*)f[0];
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int ntypes = atom->ntypes;
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int ntypes2 = ntypes*ntypes;
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@ -107,7 +107,7 @@ void PairLJCharmmCoulLongOpt::eval()
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double tmp_coef1 = 1.0/denom_lj;
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double tmp_coef2 = cut_ljsq - 3.0*cut_lj_innersq;
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fast_alpha_t* restrict fast_alpha =
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fast_alpha_t* __restrict__ fast_alpha =
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(fast_alpha_t*)malloc(ntypes2*sizeof(fast_alpha_t));
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for( int i = 0; i < ntypes; i++) for( int j = 0; j < ntypes; j++) {
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fast_alpha_t& a = fast_alpha[i*ntypes+j];
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@ -117,7 +117,7 @@ void PairLJCharmmCoulLongOpt::eval()
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a.lj3 = lj3[i+1][j+1];
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a.lj4 = lj4[i+1][j+1];
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}
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fast_alpha_t* restrict tabsix = fast_alpha;
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fast_alpha_t* __restrict__ tabsix = fast_alpha;
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// loop over neighbors of my atoms
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@ -127,14 +127,14 @@ void PairLJCharmmCoulLongOpt::eval()
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double ytmp = xx[i].y;
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double ztmp = xx[i].z;
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itype = type[i] - 1;
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int* restrict neighs = firstneigh[i];
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int* __restrict__ neighs = firstneigh[i];
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int numneigh = num[i];
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double tmpfx = 0.0;
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double tmpfy = 0.0;
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double tmpfz = 0.0;
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fast_alpha_t* restrict tabsixi = (fast_alpha_t*) &tabsix[itype*ntypes];
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fast_alpha_t* __restrict__ tabsixi = (fast_alpha_t*) &tabsix[itype*ntypes];
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for (k = 0; k < numneigh; k++) {
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j = neighs[k];
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@ -49,8 +49,8 @@ void PairLJCutOpt::eval()
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double _pad[2];
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} fast_alpha_t;
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int* restrict neighs;
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double** restrict f;
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int* __restrict__ neighs;
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double** __restrict__ f;
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eng_vdwl = 0.0;
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if (VFLAG) for (int i = 0; i < 6; i++) virial[i] = 0.0;
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@ -58,21 +58,21 @@ void PairLJCutOpt::eval()
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if (VFLAG == 2) f = update->f_pair;
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else f = atom->f;
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double** restrict x = atom->x;
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int* restrict type = atom->type;
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double** __restrict__ x = atom->x;
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int* __restrict__ type = atom->type;
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int nlocal = atom->nlocal;
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int nall = atom->nlocal + atom->nghost;
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double* restrict special_lj = force->special_lj;
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int** restrict firstneigh = neighbor->firstneigh;
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int* restrict num = neighbor->numneigh;
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double* __restrict__ special_lj = force->special_lj;
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int** __restrict__ firstneigh = neighbor->firstneigh;
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int* __restrict__ num = neighbor->numneigh;
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vec3_t* restrict xx = (vec3_t*)x[0];
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vec3_t* restrict ff = (vec3_t*)f[0];
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vec3_t* __restrict__ xx = (vec3_t*)x[0];
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vec3_t* __restrict__ ff = (vec3_t*)f[0];
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int ntypes = atom->ntypes;
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int ntypes2 = ntypes*ntypes;
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fast_alpha_t* restrict fast_alpha =
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fast_alpha_t* __restrict__ fast_alpha =
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(fast_alpha_t*) malloc(ntypes2*sizeof(fast_alpha_t));
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for( int i = 0; i < ntypes; i++) for( int j = 0; j < ntypes; j++) {
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fast_alpha_t& a = fast_alpha[i*ntypes+j];
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@ -83,7 +83,7 @@ void PairLJCutOpt::eval()
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a.lj4 = lj4[i+1][j+1];
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a.offset = offset[i+1][j+1];
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}
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fast_alpha_t* restrict tabsix = fast_alpha;
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fast_alpha_t* __restrict__ tabsix = fast_alpha;
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// loop over neighbors of my atoms
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@ -92,14 +92,14 @@ void PairLJCutOpt::eval()
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double ytmp = xx[i].y;
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double ztmp = xx[i].z;
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int itype = type[i] - 1;
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int* restrict neighs = firstneigh[i];
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int* __restrict__ neighs = firstneigh[i];
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int numneigh = num[i];
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double tmpfx = 0.0;
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double tmpfy = 0.0;
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double tmpfz = 0.0;
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fast_alpha_t* restrict tabsixi = (fast_alpha_t*)&tabsix[itype*ntypes];
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fast_alpha_t* __restrict__ tabsixi = (fast_alpha_t*)&tabsix[itype*ntypes];
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for (int k = 0; k < numneigh; k++) {
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int j = neighs[k];
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@ -54,8 +54,8 @@ void PairMorseOpt::eval()
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double _pad[2];
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} fast_alpha_t;
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int* restrict neighs;
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double** restrict f;
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int* __restrict__ neighs;
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double** __restrict__ f;
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eng_vdwl = 0.0;
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if (VFLAG) for (int i = 0; i < 6; i++) virial[i] = 0.0;
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@ -63,22 +63,22 @@ void PairMorseOpt::eval()
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if (VFLAG == 2) f = update->f_pair;
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else f = atom->f;
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double** restrict x = atom->x;
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int* restrict type = atom->type;
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double** __restrict__ x = atom->x;
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int* __restrict__ type = atom->type;
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int nlocal = atom->nlocal;
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int nall = atom->nlocal + atom->nghost;
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double* restrict special_lj = force->special_lj;
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double* __restrict__ special_lj = force->special_lj;
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int** restrict firstneigh = neighbor->firstneigh;
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int* restrict num = neighbor->numneigh;
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int** __restrict__ firstneigh = neighbor->firstneigh;
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int* __restrict__ num = neighbor->numneigh;
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vec3_t* restrict xx = (vec3_t*)x[0];
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vec3_t* restrict ff = (vec3_t*)f[0];
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vec3_t* __restrict__ xx = (vec3_t*)x[0];
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vec3_t* __restrict__ ff = (vec3_t*)f[0];
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int ntypes = atom->ntypes;
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int ntypes2 = ntypes*ntypes;
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fast_alpha_t* restrict fast_alpha =
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fast_alpha_t* __restrict__ fast_alpha =
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(fast_alpha_t*) malloc(ntypes2*sizeof(fast_alpha_t));
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for( int i = 0; i < ntypes; i++) for( int j = 0; j < ntypes; j++) {
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fast_alpha_t& a = fast_alpha[i*ntypes+j];
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@ -89,7 +89,7 @@ void PairMorseOpt::eval()
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a.d0 = d0[i+1][j+1];
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a.offset = offset[i+1][j+1];
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}
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fast_alpha_t* restrict tabsix = fast_alpha;
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fast_alpha_t* __restrict__ tabsix = fast_alpha;
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// loop over neighbors of my atoms
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@ -98,14 +98,14 @@ void PairMorseOpt::eval()
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double ytmp = xx[i].y;
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double ztmp = xx[i].z;
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int itype = type[i] - 1;
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int* restrict neighs = firstneigh[i];
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int* __restrict__ neighs = firstneigh[i];
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int numneigh = num[i];
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double tmpfx = 0.0;
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double tmpfy = 0.0;
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double tmpfz = 0.0;
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fast_alpha_t* restrict tabsixi = (fast_alpha_t*)&tabsix[itype*ntypes];
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fast_alpha_t* __restrict__ tabsixi = (fast_alpha_t*)&tabsix[itype*ntypes];
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for (int k = 0; k < numneigh; k++) {
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int j = neighs[k];
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@ -0,0 +1,30 @@
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/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#ifdef PairInclude
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#include "pair_eam_opt.h"
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#include "pair_eam_alloy_opt.h"
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#include "pair_eam_fs_opt.h"
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#include "pair_lj_charmm_coul_long_opt.h"
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#include "pair_lj_cut_opt.h"
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#include "pair_morse_opt.h"
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#endif
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#ifdef PairClass
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PairStyle(eam/opt,PairEAMOpt)
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PairStyle(eam/alloy/opt,PairEAMAlloyOpt)
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PairStyle(eam/fs/opt,PairEAMFSOpt)
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PairStyle(lj/cut/opt,PairLJCutOpt)
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PairStyle(lj/charmm/coul/long/opt,PairLJCharmmCoulLongOpt)
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PairStyle(morse/opt,PairMorseOpt)
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#endif
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