git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8226 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
@ -5,7 +5,7 @@
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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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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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@ -82,7 +82,7 @@ void PairBorn::compute(int eflag, int vflag)
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ilist = list->ilist;
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numneigh = list->numneigh;
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firstneigh = list->firstneigh;
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// loop over neighbors of my atoms
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for (ii = 0; ii < inum; ii++) {
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@ -106,31 +106,31 @@ void PairBorn::compute(int eflag, int vflag)
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jtype = type[j];
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if (rsq < cutsq[itype][jtype]) {
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r2inv = 1.0/rsq;
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r6inv = r2inv*r2inv*r2inv;
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r = sqrt(rsq);
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rexp = exp((sigma[itype][jtype]-r)*rhoinv[itype][jtype]);
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forceborn = born1[itype][jtype]*r*rexp - born2[itype][jtype]*r6inv
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+ born3[itype][jtype]*r2inv*r6inv;
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fpair = factor_lj*forceborn*r2inv;
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r2inv = 1.0/rsq;
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r6inv = r2inv*r2inv*r2inv;
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r = sqrt(rsq);
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rexp = exp((sigma[itype][jtype]-r)*rhoinv[itype][jtype]);
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forceborn = born1[itype][jtype]*r*rexp - born2[itype][jtype]*r6inv
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+ born3[itype][jtype]*r2inv*r6inv;
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fpair = factor_lj*forceborn*r2inv;
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f[i][0] += delx*fpair;
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f[i][1] += dely*fpair;
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f[i][2] += delz*fpair;
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if (newton_pair || j < nlocal) {
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f[j][0] -= delx*fpair;
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f[j][1] -= dely*fpair;
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f[j][2] -= delz*fpair;
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}
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f[i][0] += delx*fpair;
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f[i][1] += dely*fpair;
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f[i][2] += delz*fpair;
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if (newton_pair || j < nlocal) {
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f[j][0] -= delx*fpair;
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f[j][1] -= dely*fpair;
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f[j][2] -= delz*fpair;
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}
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if (eflag) {
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evdwl = a[itype][jtype]*rexp - c[itype][jtype]*r6inv
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+ d[itype][jtype]*r6inv*r2inv - offset[itype][jtype];
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evdwl *= factor_lj;
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}
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if (eflag) {
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evdwl = a[itype][jtype]*rexp - c[itype][jtype]*r6inv
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+ d[itype][jtype]*r6inv*r2inv - offset[itype][jtype];
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evdwl *= factor_lj;
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}
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if (evflag) ev_tally(i,j,nlocal,newton_pair,
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evdwl,0.0,fpair,delx,dely,delz);
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if (evflag) ev_tally(i,j,nlocal,newton_pair,
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evdwl,0.0,fpair,delx,dely,delz);
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}
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}
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}
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@ -183,7 +183,7 @@ void PairBorn::settings(int narg, char **arg)
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int i,j;
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for (i = 1; i <= atom->ntypes; i++)
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for (j = i+1; j <= atom->ntypes; j++)
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if (setflag[i][j]) cut[i][j] = cut_global;
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if (setflag[i][j]) cut[i][j] = cut_global;
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}
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}
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@ -238,8 +238,8 @@ double PairBorn::init_one(int i, int j)
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rhoinv[i][j] = 1.0/rho[i][j];
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born1[i][j] = a[i][j]/rho[i][j];
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born2[i][j] = 6.0*c[i][j];
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born3[i][j] = 8.0*d[i][j];
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born3[i][j] = 8.0*d[i][j];
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if (offset_flag) {
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double rexp = exp((sigma[i][j]-cut[i][j])*rhoinv[i][j]);
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offset[i][j] = a[i][j]*rexp - c[i][j]/pow(cut[i][j],6.0) +
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@ -256,19 +256,19 @@ double PairBorn::init_one(int i, int j)
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born3[j][i] = born3[i][j];
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offset[j][i] = offset[i][j];
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// compute I,J contribution to long-range tail correction
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// count total # of atoms of type I and J via Allreduce
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// compute I,J contribution to long-range tail correction
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// count total # of atoms of type I and J via Allreduce
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if (tail_flag) {
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int *type = atom->type;
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int nlocal = atom->nlocal;
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if (tail_flag) {
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int *type = atom->type;
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int nlocal = atom->nlocal;
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double count[2],all[2];
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count[0] = count[1] = 0.0;
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for (int k = 0; k < nlocal; k++) {
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if (type[k] == i) count[0] += 1.0;
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if (type[k] == j) count[1] += 1.0;
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}
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double count[2],all[2];
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count[0] = count[1] = 0.0;
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for (int k = 0; k < nlocal; k++) {
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if (type[k] == i) count[0] += 1.0;
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if (type[k] == j) count[1] += 1.0;
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}
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MPI_Allreduce(count,all,2,MPI_DOUBLE,MPI_SUM,world);
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double rho1 = rho[i][j];
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@ -278,15 +278,15 @@ double PairBorn::init_one(int i, int j)
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double rc2 = rc*rc;
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double rc3 = rc2*rc;
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double rc5 = rc3*rc2;
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etail_ij = 2.0*MY_PI*all[0]*all[1] *
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(a[i][j]*exp((sigma[i][j]-rc)/rho1)*rho1*
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(rc2 + 2.0*rho1*rc + 2.0*rho2) -
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c[i][j]/(3.0*rc3) + d[i][j]/(5.0*rc5));
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ptail_ij = (-1/3.0)*2.0*MY_PI*all[0]*all[1] *
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(-a[i][j]*exp((sigma[i][j]-rc)/rho1) *
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(rc3 + 3.0*rho1*rc2 + 6.0*rho2*rc + 6.0*rho3) +
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2.0*c[i][j]/rc3 - 8.0*d[i][j]/(5.0*rc5));
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}
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etail_ij = 2.0*MY_PI*all[0]*all[1] *
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(a[i][j]*exp((sigma[i][j]-rc)/rho1)*rho1*
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(rc2 + 2.0*rho1*rc + 2.0*rho2) -
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c[i][j]/(3.0*rc3) + d[i][j]/(5.0*rc5));
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ptail_ij = (-1/3.0)*2.0*MY_PI*all[0]*all[1] *
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(-a[i][j]*exp((sigma[i][j]-rc)/rho1) *
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(rc3 + 3.0*rho1*rc2 + 6.0*rho2*rc + 6.0*rho3) +
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2.0*c[i][j]/rc3 - 8.0*d[i][j]/(5.0*rc5));
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}
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return cut[i][j];
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}
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@ -304,12 +304,12 @@ void PairBorn::write_restart(FILE *fp)
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for (j = i; j <= atom->ntypes; j++) {
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fwrite(&setflag[i][j],sizeof(int),1,fp);
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if (setflag[i][j]) {
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fwrite(&a[i][j],sizeof(double),1,fp);
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fwrite(&rho[i][j],sizeof(double),1,fp);
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fwrite(&sigma[i][j],sizeof(double),1,fp);
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fwrite(&c[i][j],sizeof(double),1,fp);
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fwrite(&a[i][j],sizeof(double),1,fp);
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fwrite(&rho[i][j],sizeof(double),1,fp);
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fwrite(&sigma[i][j],sizeof(double),1,fp);
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fwrite(&c[i][j],sizeof(double),1,fp);
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fwrite(&d[i][j],sizeof(double),1,fp);
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fwrite(&cut[i][j],sizeof(double),1,fp);
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fwrite(&cut[i][j],sizeof(double),1,fp);
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}
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}
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}
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@ -331,20 +331,20 @@ void PairBorn::read_restart(FILE *fp)
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if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp);
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MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
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if (setflag[i][j]) {
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if (me == 0) {
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fread(&a[i][j],sizeof(double),1,fp);
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fread(&rho[i][j],sizeof(double),1,fp);
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fread(&sigma[i][j],sizeof(double),1,fp);
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fread(&c[i][j],sizeof(double),1,fp);
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if (me == 0) {
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fread(&a[i][j],sizeof(double),1,fp);
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fread(&rho[i][j],sizeof(double),1,fp);
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fread(&sigma[i][j],sizeof(double),1,fp);
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fread(&c[i][j],sizeof(double),1,fp);
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fread(&d[i][j],sizeof(double),1,fp);
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fread(&cut[i][j],sizeof(double),1,fp);
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}
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MPI_Bcast(&a[i][j],1,MPI_DOUBLE,0,world);
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MPI_Bcast(&rho[i][j],1,MPI_DOUBLE,0,world);
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MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world);
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MPI_Bcast(&c[i][j],1,MPI_DOUBLE,0,world);
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fread(&cut[i][j],sizeof(double),1,fp);
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}
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MPI_Bcast(&a[i][j],1,MPI_DOUBLE,0,world);
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MPI_Bcast(&rho[i][j],1,MPI_DOUBLE,0,world);
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MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world);
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MPI_Bcast(&c[i][j],1,MPI_DOUBLE,0,world);
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MPI_Bcast(&d[i][j],1,MPI_DOUBLE,0,world);
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MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world);
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MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world);
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}
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}
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}
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@ -379,8 +379,8 @@ void PairBorn::read_restart_settings(FILE *fp)
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/* ---------------------------------------------------------------------- */
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double PairBorn::single(int i, int j, int itype, int jtype,
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double rsq, double factor_coul, double factor_lj,
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double &fforce)
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double rsq, double factor_coul, double factor_lj,
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double &fforce)
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{
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double r2inv,r6inv,r,rexp,forceborn,phiborn;
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@ -391,7 +391,7 @@ double PairBorn::single(int i, int j, int itype, int jtype,
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forceborn = born1[itype][jtype]*r*rexp - born2[itype][jtype]*r6inv +
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born3[itype][jtype]*r2inv*r6inv;
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fforce = factor_lj*forceborn*r2inv;
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phiborn = a[itype][jtype]*rexp - c[itype][jtype]*r6inv +
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d[itype][jtype]*r2inv*r6inv - offset[itype][jtype];
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return factor_lj*phiborn;
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