From 100f17077cb17e3996273aaf1367ba40d46ad86f Mon Sep 17 00:00:00 2001 From: Mingjian Wen Date: Mon, 15 Apr 2019 19:27:41 -0500 Subject: [PATCH 01/24] Create pair_drip by copying KC files --- src/USER-MISC/pair_drip.cpp | 1122 +++++++++++++++++++++++++++++++++++ src/USER-MISC/pair_drip.h | 147 +++++ 2 files changed, 1269 insertions(+) create mode 100644 src/USER-MISC/pair_drip.cpp create mode 100644 src/USER-MISC/pair_drip.h diff --git a/src/USER-MISC/pair_drip.cpp b/src/USER-MISC/pair_drip.cpp new file mode 100644 index 0000000000..235766f43e --- /dev/null +++ b/src/USER-MISC/pair_drip.cpp @@ -0,0 +1,1122 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Wengen Ouyang (Tel Aviv University) + e-mail: w.g.ouyang at gmail dot com + based on previous versions by Jaap Kroes + + This is a complete version of the potential described in + [Kolmogorov & Crespi, Phys. Rev. B 71, 235415 (2005)] +------------------------------------------------------------------------- */ + +#include +#include +#include +#include +#include +#include "pair_drip.h" +#include "atom.h" +#include "comm.h" +#include "force.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "my_page.h" +#include "memory.h" +#include "error.h" + +using namespace LAMMPS_NS; + +#define MAXLINE 1024 +#define DELTA 4 +#define PGDELTA 1 + +/* ---------------------------------------------------------------------- */ + +PairDRIP::PairDRIP(LAMMPS *lmp) : Pair(lmp) +{ + // initialize element to parameter maps + nelements = 0; + elements = NULL; + nparams = maxparam = 0; + params = NULL; + elem2param = NULL; + cutKCsq = NULL; + map = NULL; + + nmax = 0; + maxlocal = 0; + KC_numneigh = NULL; + KC_firstneigh = NULL; + ipage = NULL; + pgsize = oneatom = 0; + + normal = NULL; + dnormal = NULL; + dnormdri = NULL; + + // always compute energy offset + offset_flag = 1; + + // set comm size needed by this Pair + comm_forward = 39; + tap_flag = 0; +} + +/* ---------------------------------------------------------------------- */ + +PairDRIP::~PairDRIP() +{ + memory->destroy(KC_numneigh); + memory->sfree(KC_firstneigh); + delete [] ipage; + memory->destroy(normal); + memory->destroy(dnormal); + memory->destroy(dnormdri); + + if (allocated) { + memory->destroy(setflag); + memory->destroy(cutsq); + memory->destroy(cut); + memory->destroy(offset); + } + + if (elements) + for (int i = 0; i < nelements; i++) delete [] elements[i]; + delete [] elements; + memory->destroy(params); + memory->destroy(elem2param); + memory->destroy(cutKCsq); + if (allocated) delete [] map; +} + +/* ---------------------------------------------------------------------- */ + +void PairDRIP::compute(int eflag, int vflag) +{ + int i,j,ii,jj,inum,jnum,itype,jtype,k,l,kk,ll; + tagint itag,jtag; + double prodnorm1,prodnorm2,fkcx,fkcy,fkcz; + double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair,fpair1,fpair2; + double rsq,r,rhosq1,rhosq2,exp0,exp1,exp2,r2inv,r6inv,r8inv,Tap,dTap,Vkc; + double frho1,frho2,sumC1,sumC2,sumC11,sumC22,sumCff,fsum,rdsq1,rdsq2; + int *ilist,*jlist,*numneigh,**firstneigh; + int *KC_neighs_i,*KC_neighs_j; + + evdwl = 0.0; + ev_init(eflag,vflag); + + double **x = atom->x; + double **f = atom->f; + int *type = atom->type; + tagint *tag = atom->tag; + int nlocal = atom->nlocal; + int newton_pair = force->newton_pair; + double dprodnorm1[3] = {0.0, 0.0, 0.0}; + double dprodnorm2[3] = {0.0, 0.0, 0.0}; + double fp1[3] = {0.0, 0.0, 0.0}; + double fp2[3] = {0.0, 0.0, 0.0}; + double fprod1[3] = {0.0, 0.0, 0.0}; + double fprod2[3] = {0.0, 0.0, 0.0}; + double fk[3] = {0.0, 0.0, 0.0}; + double fl[3] = {0.0, 0.0, 0.0}; + double delkj[3] = {0.0, 0.0, 0.0}; + double delli[3] = {0.0, 0.0, 0.0}; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + // Build full neighbor list + KC_neigh(); + // Calculate the normals + calc_normal(); + + // communicate the normal vector and its derivatives + comm->forward_comm_pair(this); + + // loop over neighbors of my atoms + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + itag = tag[i]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + jtype = type[j]; + jtag = tag[j]; + + // two-body interactions from full neighbor list, skip half of them + if (itag > jtag) { + if ((itag+jtag) % 2 == 0) continue; + } else if (itag < jtag) { + if ((itag+jtag) % 2 == 1) continue; + } else { + if (x[j][2] < ztmp) continue; + if (x[j][2] == ztmp && x[j][1] < ytmp) continue; + if (x[j][2] == ztmp && x[j][1] == ytmp && x[j][0] < xtmp) continue; + } + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + + // only include the interation between different layers + if (rsq < cutsq[itype][jtype] && atom->molecule[i] != atom->molecule[j]) { + + int iparam_ij = elem2param[map[itype]][map[jtype]]; + Param& p = params[iparam_ij]; + + r = sqrt(rsq); + r2inv = 1.0/rsq; + r6inv = r2inv*r2inv*r2inv; + r8inv = r2inv*r6inv; + // turn on/off taper function + if (tap_flag) { + Tap = calc_Tap(r,sqrt(cutsq[itype][jtype])); + dTap = calc_dTap(r,sqrt(cutsq[itype][jtype])); + } else {Tap = 1.0; dTap = 0.0;} + + // Calculate the transverse distance + // note that rho_ij does not equal to rho_ji except when normals are all along z + prodnorm1 = normal[i][0]*delx + normal[i][1]*dely + normal[i][2]*delz; + prodnorm2 = normal[j][0]*delx + normal[j][1]*dely + normal[j][2]*delz; + rhosq1 = rsq - prodnorm1*prodnorm1; // rho_ij + rhosq2 = rsq - prodnorm2*prodnorm2; // rho_ji + rdsq1 = rhosq1*p.delta2inv; // (rho_ij/delta)^2 + rdsq2 = rhosq2*p.delta2inv; // (rho_ji/delta)^2 + + // store exponents + exp0 = exp(-p.lambda*(r-p.z0)); + exp1 = exp(-rdsq1); + exp2 = exp(-rdsq2); + + sumC1 = p.C0 + p.C2*rdsq1 + p.C4*rdsq1*rdsq1; + sumC2 = p.C0 + p.C2*rdsq2 + p.C4*rdsq2*rdsq2; + sumC11 = (p.C2 + 2.0*p.C4*rdsq1)*p.delta2inv; + sumC22 = (p.C2 + 2.0*p.C4*rdsq2)*p.delta2inv; + frho1 = exp1*sumC1; + frho2 = exp2*sumC2; + sumCff = p.C + frho1 + frho2; + Vkc = -p.A*p.z06*r6inv + exp0*sumCff; + + // derivatives + fpair = -6.0*p.A*p.z06*r8inv + p.lambda*exp0/r*sumCff; + fpair1 = 2.0*exp0*exp1*(p.delta2inv*sumC1 - sumC11); + fpair2 = 2.0*exp0*exp2*(p.delta2inv*sumC2 - sumC22); + fsum = fpair + fpair1 + fpair2; + // derivatives of the product of rij and ni, the result is a vector + dprodnorm1[0] = dnormdri[0][0][i]*delx + dnormdri[1][0][i]*dely + dnormdri[2][0][i]*delz; + dprodnorm1[1] = dnormdri[0][1][i]*delx + dnormdri[1][1][i]*dely + dnormdri[2][1][i]*delz; + dprodnorm1[2] = dnormdri[0][2][i]*delx + dnormdri[1][2][i]*dely + dnormdri[2][2][i]*delz; + // derivatives of the product of rji and nj, the result is a vector + dprodnorm2[0] = dnormdri[0][0][j]*delx + dnormdri[1][0][j]*dely + dnormdri[2][0][j]*delz; + dprodnorm2[1] = dnormdri[0][1][j]*delx + dnormdri[1][1][j]*dely + dnormdri[2][1][j]*delz; + dprodnorm2[2] = dnormdri[0][2][j]*delx + dnormdri[1][2][j]*dely + dnormdri[2][2][j]*delz; + fp1[0] = prodnorm1*normal[i][0]*fpair1; + fp1[1] = prodnorm1*normal[i][1]*fpair1; + fp1[2] = prodnorm1*normal[i][2]*fpair1; + fp2[0] = prodnorm2*normal[j][0]*fpair2; + fp2[1] = prodnorm2*normal[j][1]*fpair2; + fp2[2] = prodnorm2*normal[j][2]*fpair2; + fprod1[0] = prodnorm1*dprodnorm1[0]*fpair1; + fprod1[1] = prodnorm1*dprodnorm1[1]*fpair1; + fprod1[2] = prodnorm1*dprodnorm1[2]*fpair1; + fprod2[0] = prodnorm2*dprodnorm2[0]*fpair2; + fprod2[1] = prodnorm2*dprodnorm2[1]*fpair2; + fprod2[2] = prodnorm2*dprodnorm2[2]*fpair2; + fkcx = (delx*fsum - fp1[0] - fp2[0])*Tap - Vkc*dTap*delx/r; + fkcy = (dely*fsum - fp1[1] - fp2[1])*Tap - Vkc*dTap*dely/r; + fkcz = (delz*fsum - fp1[2] - fp2[2])*Tap - Vkc*dTap*delz/r; + + f[i][0] += fkcx - fprod1[0]*Tap; + f[i][1] += fkcy - fprod1[1]*Tap; + f[i][2] += fkcz - fprod1[2]*Tap; + f[j][0] -= fkcx + fprod2[0]*Tap; + f[j][1] -= fkcy + fprod2[1]*Tap; + f[j][2] -= fkcz + fprod2[2]*Tap; + + // calculate the forces acted on the neighbors of atom i from atom j + KC_neighs_i = KC_firstneigh[i]; + for (kk = 0; kk < KC_numneigh[i]; kk++) { + k = KC_neighs_i[kk]; + if (k == i) continue; + // derivatives of the product of rij and ni respect to rk, k=0,1,2, where atom k is the neighbors of atom i + dprodnorm1[0] = dnormal[0][0][kk][i]*delx + dnormal[1][0][kk][i]*dely + dnormal[2][0][kk][i]*delz; + dprodnorm1[1] = dnormal[0][1][kk][i]*delx + dnormal[1][1][kk][i]*dely + dnormal[2][1][kk][i]*delz; + dprodnorm1[2] = dnormal[0][2][kk][i]*delx + dnormal[1][2][kk][i]*dely + dnormal[2][2][kk][i]*delz; + fk[0] = (-prodnorm1*dprodnorm1[0]*fpair1)*Tap; + fk[1] = (-prodnorm1*dprodnorm1[1]*fpair1)*Tap; + fk[2] = (-prodnorm1*dprodnorm1[2]*fpair1)*Tap; + f[k][0] += fk[0]; + f[k][1] += fk[1]; + f[k][2] += fk[2]; + delkj[0] = x[k][0] - x[j][0]; + delkj[1] = x[k][1] - x[j][1]; + delkj[2] = x[k][2] - x[j][2]; + if (evflag) ev_tally_xyz(k,j,nlocal,newton_pair,0.0,0.0,fk[0],fk[1],fk[2],delkj[0],delkj[1],delkj[2]); + } + + // calculate the forces acted on the neighbors of atom j from atom i + KC_neighs_j = KC_firstneigh[j]; + for (ll = 0; ll < KC_numneigh[j]; ll++) { + l = KC_neighs_j[ll]; + if (l == j) continue; + // derivatives of the product of rji and nj respect to rl, l=0,1,2, where atom l is the neighbors of atom j + dprodnorm2[0] = dnormal[0][0][ll][j]*delx + dnormal[1][0][ll][j]*dely + dnormal[2][0][ll][j]*delz; + dprodnorm2[1] = dnormal[0][1][ll][j]*delx + dnormal[1][1][ll][j]*dely + dnormal[2][1][ll][j]*delz; + dprodnorm2[2] = dnormal[0][2][ll][j]*delx + dnormal[1][2][ll][j]*dely + dnormal[2][2][ll][j]*delz; + fl[0] = (-prodnorm2*dprodnorm2[0]*fpair2)*Tap; + fl[1] = (-prodnorm2*dprodnorm2[1]*fpair2)*Tap; + fl[2] = (-prodnorm2*dprodnorm2[2]*fpair2)*Tap; + f[l][0] += fl[0]; + f[l][1] += fl[1]; + f[l][2] += fl[2]; + delli[0] = x[l][0] - x[i][0]; + delli[1] = x[l][1] - x[i][1]; + delli[2] = x[l][2] - x[i][2]; + if (evflag) ev_tally_xyz(l,i,nlocal,newton_pair,0.0,0.0,fl[0],fl[1],fl[2],delli[0],delli[1],delli[2]); + } + + if (eflag) { + if (tap_flag) evdwl = Tap*Vkc; + else evdwl = Vkc - offset[itype][jtype]; + } + + if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair,evdwl,0,fkcx,fkcy,fkcz,delx,dely,delz); + } + } + } + if (vflag_fdotr) virial_fdotr_compute(); +} + +/* ---------------------------------------------------------------------- + Calculate the normals for each atom +------------------------------------------------------------------------- */ +void PairDRIP::calc_normal() +{ + int i,j,ii,jj,inum,jnum; + int cont,id,ip,m; + double nn,xtp,ytp,ztp,delx,dely,delz,nn2; + int *ilist,*jlist; + double pv12[3],pv31[3],pv23[3],n1[3],dni[3],dnn[3][3],vet[3][3],dpvdri[3][3]; + double dn1[3][3][3],dpv12[3][3][3],dpv23[3][3][3],dpv31[3][3][3]; + + double **x = atom->x; + + // grow normal array if necessary + + if (atom->nmax > nmax) { + memory->destroy(normal); + memory->destroy(dnormal); + memory->destroy(dnormdri); + nmax = atom->nmax; + memory->create(normal,nmax,3,"DRIP:normal"); + memory->create(dnormdri,3,3,nmax,"DRIP:dnormdri"); + memory->create(dnormal,3,3,3,nmax,"DRIP:dnormal"); + } + + inum = list->inum; + ilist = list->ilist; + //Calculate normals + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + xtp = x[i][0]; + ytp = x[i][1]; + ztp = x[i][2]; + + // Initialize the arrays + for (id = 0; id < 3; id++){ + pv12[id] = 0.0; + pv31[id] = 0.0; + pv23[id] = 0.0; + n1[id] = 0.0; + dni[id] = 0.0; + normal[i][id] = 0.0; + for (ip = 0; ip < 3; ip++){ + vet[ip][id] = 0.0; + dnn[ip][id] = 0.0; + dpvdri[ip][id] = 0.0; + dnormdri[ip][id][i] = 0.0; + for (m = 0; m < 3; m++){ + dpv12[ip][id][m] = 0.0; + dpv31[ip][id][m] = 0.0; + dpv23[ip][id][m] = 0.0; + dn1[ip][id][m] = 0.0; + dnormal[ip][id][m][i] = 0.0; + } + } + } + + cont = 0; + jlist = KC_firstneigh[i]; + jnum = KC_numneigh[i]; + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + + delx = x[j][0] - xtp; + dely = x[j][1] - ytp; + delz = x[j][2] - ztp; + vet[cont][0] = delx; + vet[cont][1] = dely; + vet[cont][2] = delz; + cont++; + } + + if (cont <= 1) { + normal[i][0] = 0.0; + normal[i][1] = 0.0; + normal[i][2] = 1.0; + // derivatives of normal vector is zero + for (id = 0; id < 3; id++){ + for (ip = 0; ip < 3; ip++){ + dnormdri[id][ip][i] = 0.0; + for (m = 0; m < 3; m++){ + dnormal[id][ip][m][i] = 0.0; + } + } + } + } + else if (cont == 2) { + // for the atoms at the edge who has only two neighbor atoms + pv12[0] = vet[0][1]*vet[1][2] - vet[1][1]*vet[0][2]; + pv12[1] = vet[0][2]*vet[1][0] - vet[1][2]*vet[0][0]; + pv12[2] = vet[0][0]*vet[1][1] - vet[1][0]*vet[0][1]; + dpvdri[0][0] = 0.0; + dpvdri[0][1] = vet[0][2]-vet[1][2]; + dpvdri[0][2] = vet[1][1]-vet[0][1]; + dpvdri[1][0] = vet[1][2]-vet[0][2]; + dpvdri[1][1] = 0.0; + dpvdri[1][2] = vet[0][0]-vet[1][0]; + dpvdri[2][0] = vet[0][1]-vet[1][1]; + dpvdri[2][1] = vet[1][0]-vet[0][0]; + dpvdri[2][2] = 0.0; + + // derivatives respect to the first neighbor, atom k + dpv12[0][0][0] = 0.0; + dpv12[0][1][0] = vet[1][2]; + dpv12[0][2][0] = -vet[1][1]; + dpv12[1][0][0] = -vet[1][2]; + dpv12[1][1][0] = 0.0; + dpv12[1][2][0] = vet[1][0]; + dpv12[2][0][0] = vet[1][1]; + dpv12[2][1][0] = -vet[1][0]; + dpv12[2][2][0] = 0.0; + + // derivatives respect to the second neighbor, atom l + dpv12[0][0][1] = 0.0; + dpv12[0][1][1] = -vet[0][2]; + dpv12[0][2][1] = vet[0][1]; + dpv12[1][0][1] = vet[0][2]; + dpv12[1][1][1] = 0.0; + dpv12[1][2][1] = -vet[0][0]; + dpv12[2][0][1] = -vet[0][1]; + dpv12[2][1][1] = vet[0][0]; + dpv12[2][2][1] = 0.0; + + // derivatives respect to the third neighbor, atom n + for (id = 0; id < 3; id++){ + for (ip = 0; ip < 3; ip++){ + dpv12[id][ip][2] = 0.0; + } + } + + n1[0] = pv12[0]; + n1[1] = pv12[1]; + n1[2] = pv12[2]; + // the magnitude of the normal vector + nn2 = n1[0]*n1[0] + n1[1]*n1[1] + n1[2]*n1[2]; + nn = sqrt(nn2); + if (nn == 0) error->one(FLERR,"The magnitude of the normal vector is zero"); + // the unit normal vector + normal[i][0] = n1[0]/nn; + normal[i][1] = n1[1]/nn; + normal[i][2] = n1[2]/nn; + // derivatives of nn, dnn:3x1 vector + dni[0] = (n1[0]*dpvdri[0][0] + n1[1]*dpvdri[1][0] + n1[2]*dpvdri[2][0])/nn; + dni[1] = (n1[0]*dpvdri[0][1] + n1[1]*dpvdri[1][1] + n1[2]*dpvdri[2][1])/nn; + dni[2] = (n1[0]*dpvdri[0][2] + n1[1]*dpvdri[1][2] + n1[2]*dpvdri[2][2])/nn; + // derivatives of unit vector ni respect to ri, the result is 3x3 matrix + for (id = 0; id < 3; id++){ + for (ip = 0; ip < 3; ip++){ + dnormdri[id][ip][i] = dpvdri[id][ip]/nn - n1[id]*dni[ip]/nn2; + } + } + + // derivatives of non-normalized normal vector, dn1:3x3x3 array + for (id = 0; id < 3; id++){ + for (ip = 0; ip < 3; ip++){ + for (m = 0; m < 3; m++){ + dn1[id][ip][m] = dpv12[id][ip][m]; + } + } + } + // derivatives of nn, dnn:3x3 vector + // dnn[id][m]: the derivative of nn respect to r[id][m], id,m=0,1,2 + // r[id][m]: the id's component of atom m + for (m = 0; m < 3; m++){ + for (id = 0; id < 3; id++){ + dnn[id][m] = (n1[0]*dn1[0][id][m] + n1[1]*dn1[1][id][m] + n1[2]*dn1[2][id][m])/nn; + } + } + // dnormal[id][ip][m][i]: the derivative of normal[id] respect to r[ip][m], id,ip=0,1,2 + // for atom m, which is a neighbor atom of atom i, m=0,jnum-1 + for (m = 0; m < 3; m++){ + for (id = 0; id < 3; id++){ + for (ip = 0; ip < 3; ip++){ + dnormal[id][ip][m][i] = dn1[id][ip][m]/nn - n1[id]*dnn[ip][m]/nn2; + } + } + } + } +//############################################################################################## + + else if(cont == 3) { + // for the atoms at the edge who has only two neighbor atoms + pv12[0] = vet[0][1]*vet[1][2] - vet[1][1]*vet[0][2]; + pv12[1] = vet[0][2]*vet[1][0] - vet[1][2]*vet[0][0]; + pv12[2] = vet[0][0]*vet[1][1] - vet[1][0]*vet[0][1]; + // derivatives respect to the first neighbor, atom k + dpv12[0][0][0] = 0.0; + dpv12[0][1][0] = vet[1][2]; + dpv12[0][2][0] = -vet[1][1]; + dpv12[1][0][0] = -vet[1][2]; + dpv12[1][1][0] = 0.0; + dpv12[1][2][0] = vet[1][0]; + dpv12[2][0][0] = vet[1][1]; + dpv12[2][1][0] = -vet[1][0]; + dpv12[2][2][0] = 0.0; + // derivatives respect to the second neighbor, atom l + dpv12[0][0][1] = 0.0; + dpv12[0][1][1] = -vet[0][2]; + dpv12[0][2][1] = vet[0][1]; + dpv12[1][0][1] = vet[0][2]; + dpv12[1][1][1] = 0.0; + dpv12[1][2][1] = -vet[0][0]; + dpv12[2][0][1] = -vet[0][1]; + dpv12[2][1][1] = vet[0][0]; + dpv12[2][2][1] = 0.0; + + // derivatives respect to the third neighbor, atom n + for (id = 0; id < 3; id++){ + for (ip = 0; ip < 3; ip++){ + dpv12[id][ip][2] = 0.0; + } + } + + pv31[0] = vet[2][1]*vet[0][2] - vet[0][1]*vet[2][2]; + pv31[1] = vet[2][2]*vet[0][0] - vet[0][2]*vet[2][0]; + pv31[2] = vet[2][0]*vet[0][1] - vet[0][0]*vet[2][1]; + // derivatives respect to the first neighbor, atom k + dpv31[0][0][0] = 0.0; + dpv31[0][1][0] = -vet[2][2]; + dpv31[0][2][0] = vet[2][1]; + dpv31[1][0][0] = vet[2][2]; + dpv31[1][1][0] = 0.0; + dpv31[1][2][0] = -vet[2][0]; + dpv31[2][0][0] = -vet[2][1]; + dpv31[2][1][0] = vet[2][0]; + dpv31[2][2][0] = 0.0; + // derivatives respect to the third neighbor, atom n + dpv31[0][0][2] = 0.0; + dpv31[0][1][2] = vet[0][2]; + dpv31[0][2][2] = -vet[0][1]; + // derivatives of pv13[1] to rn + dpv31[1][0][2] = -vet[0][2]; + dpv31[1][1][2] = 0.0; + dpv31[1][2][2] = vet[0][0]; + // derivatives of pv13[2] to rn + dpv31[2][0][2] = vet[0][1]; + dpv31[2][1][2] = -vet[0][0]; + dpv31[2][2][2] = 0.0; + + // derivatives respect to the second neighbor, atom l + for (id = 0; id < 3; id++){ + for (ip = 0; ip < 3; ip++){ + dpv31[id][ip][1] = 0.0; + } + } + + pv23[0] = vet[1][1]*vet[2][2] - vet[2][1]*vet[1][2]; + pv23[1] = vet[1][2]*vet[2][0] - vet[2][2]*vet[1][0]; + pv23[2] = vet[1][0]*vet[2][1] - vet[2][0]*vet[1][1]; + // derivatives respect to the second neighbor, atom k + for (id = 0; id < 3; id++){ + for (ip = 0; ip < 3; ip++){ + dpv23[id][ip][0] = 0.0; + } + } + // derivatives respect to the second neighbor, atom l + dpv23[0][0][1] = 0.0; + dpv23[0][1][1] = vet[2][2]; + dpv23[0][2][1] = -vet[2][1]; + dpv23[1][0][1] = -vet[2][2]; + dpv23[1][1][1] = 0.0; + dpv23[1][2][1] = vet[2][0]; + dpv23[2][0][1] = vet[2][1]; + dpv23[2][1][1] = -vet[2][0]; + dpv23[2][2][1] = 0.0; + // derivatives respect to the third neighbor, atom n + dpv23[0][0][2] = 0.0; + dpv23[0][1][2] = -vet[1][2]; + dpv23[0][2][2] = vet[1][1]; + dpv23[1][0][2] = vet[1][2]; + dpv23[1][1][2] = 0.0; + dpv23[1][2][2] = -vet[1][0]; + dpv23[2][0][2] = -vet[1][1]; + dpv23[2][1][2] = vet[1][0]; + dpv23[2][2][2] = 0.0; + +//############################################################################################ + // average the normal vectors by using the 3 neighboring planes + n1[0] = (pv12[0] + pv31[0] + pv23[0])/cont; + n1[1] = (pv12[1] + pv31[1] + pv23[1])/cont; + n1[2] = (pv12[2] + pv31[2] + pv23[2])/cont; + // the magnitude of the normal vector + nn2 = n1[0]*n1[0] + n1[1]*n1[1] + n1[2]*n1[2]; + nn = sqrt(nn2); + if (nn == 0) error->one(FLERR,"The magnitude of the normal vector is zero"); + // the unit normal vector + normal[i][0] = n1[0]/nn; + normal[i][1] = n1[1]/nn; + normal[i][2] = n1[2]/nn; + + // for the central atoms, dnormdri is always zero + for (id = 0; id < 3; id++){ + for (ip = 0; ip < 3; ip++){ + dnormdri[id][ip][i] = 0.0; + } + } // end of derivatives of normals respect to atom i + + // derivatives of non-normalized normal vector, dn1:3x3x3 array + for (id = 0; id < 3; id++){ + for (ip = 0; ip < 3; ip++){ + for (m = 0; m < 3; m++){ + dn1[id][ip][m] = (dpv12[id][ip][m] + dpv23[id][ip][m] + dpv31[id][ip][m])/cont; + } + } + } + // derivatives of nn, dnn:3x3 vector + // dnn[id][m]: the derivative of nn respect to r[id][m], id,m=0,1,2 + // r[id][m]: the id's component of atom m + for (m = 0; m < 3; m++){ + for (id = 0; id < 3; id++){ + dnn[id][m] = (n1[0]*dn1[0][id][m] + n1[1]*dn1[1][id][m] + n1[2]*dn1[2][id][m])/nn; + } + } + // dnormal[id][ip][m][i]: the derivative of normal[id] respect to r[ip][m], id,ip=0,1,2 + // for atom m, which is a neighbor atom of atom i, m=0,jnum-1 + for (m = 0; m < 3; m++){ + for (id = 0; id < 3; id++){ + for (ip = 0; ip < 3; ip++){ + dnormal[id][ip][m][i] = dn1[id][ip][m]/nn - n1[id]*dnn[ip][m]/nn2; + } + } + } + } + else { + error->one(FLERR,"There are too many neighbors for calculating normals"); + } + +//############################################################################################## + } +} + +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +void PairDRIP::init_style() +{ + if (force->newton_pair == 0) + error->all(FLERR,"Pair style drip requires newton pair on"); + if (!atom->molecule_flag) + error->all(FLERR,"Pair style drip requires atom attribute molecule"); + + // need a full neighbor list, including neighbors of ghosts + + int irequest = neighbor->request(this,instance_me); + neighbor->requests[irequest]->half = 0; + neighbor->requests[irequest]->full = 1; + neighbor->requests[irequest]->ghost = 1; + + // local KC neighbor list + // create pages if first time or if neighbor pgsize/oneatom has changed + + int create = 0; + if (ipage == NULL) create = 1; + if (pgsize != neighbor->pgsize) create = 1; + if (oneatom != neighbor->oneatom) create = 1; + + if (create) { + delete [] ipage; + pgsize = neighbor->pgsize; + oneatom = neighbor->oneatom; + + int nmypage= comm->nthreads; + ipage = new MyPage[nmypage]; + for (int i = 0; i < nmypage; i++) + ipage[i].init(oneatom,pgsize,PGDELTA); + } +} + + +/* ---------------------------------------------------------------------- + create neighbor list from main neighbor list for calculating the normals +------------------------------------------------------------------------- */ + +void PairDRIP::KC_neigh() +{ + int i,j,ii,jj,n,allnum,jnum,itype,jtype; + double xtmp,ytmp,ztmp,delx,dely,delz,rsq; + int *ilist,*jlist,*numneigh,**firstneigh; + int *neighptr; + + double **x = atom->x; + int *type = atom->type; + + if (atom->nmax > maxlocal) { + maxlocal = atom->nmax; + memory->destroy(KC_numneigh); + memory->sfree(KC_firstneigh); + memory->create(KC_numneigh,maxlocal,"DRIP:numneigh"); + KC_firstneigh = (int **) memory->smalloc(maxlocal*sizeof(int *), + "DRIP:firstneigh"); + } + + allnum = list->inum + list->gnum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // store all KC neighs of owned and ghost atoms + // scan full neighbor list of I + + ipage->reset(); + + for (ii = 0; ii < allnum; ii++) { + i = ilist[ii]; + + n = 0; + neighptr = ipage->vget(); + + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + itype = map[type[i]]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + jtype = map[type[j]]; + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + + if (rsq != 0 && rsq < cutKCsq[itype][jtype] && atom->molecule[i] == atom->molecule[j]) { + neighptr[n++] = j; + } + } + + KC_firstneigh[i] = neighptr; + KC_numneigh[i] = n; + if (n > 3) error->one(FLERR,"There are too many neighbors for some atoms, please check your configuration"); + ipage->vgot(n); + if (ipage->status()) + error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); + } +} + + +/* ---------------------------------------------------------------------- + allocate all arrays +------------------------------------------------------------------------- */ + +void PairDRIP::allocate() +{ + allocated = 1; + int n = atom->ntypes; + + memory->create(setflag,n+1,n+1,"pair:setflag"); + for (int i = 1; i <= n; i++) + for (int j = i; j <= n; j++) + setflag[i][j] = 0; + + memory->create(cutsq,n+1,n+1,"pair:cutsq"); + memory->create(cut,n+1,n+1,"pair:cut"); + memory->create(offset,n+1,n+1,"pair:offset"); + map = new int[atom->ntypes+1]; +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairDRIP::settings(int narg, char **arg) +{ + if (narg < 1 || narg > 2) error->all(FLERR,"Illegal pair_style command"); + if (strcmp(force->pair_style,"hybrid/overlay")!=0) + error->all(FLERR,"ERROR: requires hybrid/overlay pair_style"); + + cut_global = force->numeric(FLERR,arg[0]); + if (narg == 2) tap_flag = force->numeric(FLERR,arg[1]); + + // reset cutoffs that have been explicitly set + + if (allocated) { + int i,j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) + if (setflag[i][j]) cut[i][j] = cut_global; + } +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs +------------------------------------------------------------------------- */ + +void PairDRIP::coeff(int narg, char **arg) +{ + int i,j,n; + + if (narg != 3 + atom->ntypes) + error->all(FLERR,"Incorrect args for pair coefficients"); + if (!allocated) allocate(); + + int ilo,ihi,jlo,jhi; + force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); + force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); + + // read args that map atom types to elements in potential file + // map[i] = which element the Ith atom type is, -1 if NULL + // nelements = # of unique elements + // elements = list of element names + + if (elements) { + for (i = 0; i < nelements; i++) delete [] elements[i]; + delete [] elements; + } + elements = new char*[atom->ntypes]; + for (i = 0; i < atom->ntypes; i++) elements[i] = NULL; + + nelements = 0; + for (i = 3; i < narg; i++) { + if (strcmp(arg[i],"NULL") == 0) { + map[i-2] = -1; + continue; + } + for (j = 0; j < nelements; j++) + if (strcmp(arg[i],elements[j]) == 0) break; + map[i-2] = j; + if (j == nelements) { + n = strlen(arg[i]) + 1; + elements[j] = new char[n]; + strcpy(elements[j],arg[i]); + nelements++; + } + } + + + read_file(arg[2]); + + double cut_one = cut_global; + + int count = 0; + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo,i); j <= jhi; j++) { + cut[i][j] = cut_one; + setflag[i][j] = 1; + count++; + } + } + + if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients"); +} + + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +double PairDRIP::init_one(int i, int j) +{ + if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set"); + + if (offset_flag && (cut[i][j] > 0.0)) { + int iparam_ij = elem2param[map[i]][map[j]]; + Param& p = params[iparam_ij]; + offset[i][j] = -p.A*pow(p.z0/cut[i][j],6); + } else offset[i][j] = 0.0; + offset[j][i] = offset[i][j]; + + return cut[i][j]; +} + +/* ---------------------------------------------------------------------- + read Kolmogorov-Crespi potential file +------------------------------------------------------------------------- */ + +void PairDRIP::read_file(char *filename) +{ + int params_per_line = 12; + char **words = new char*[params_per_line+1]; + memory->sfree(params); + params = NULL; + nparams = maxparam = 0; + + // open file on proc 0 + + FILE *fp; + if (comm->me == 0) { + fp = force->open_potential(filename); + if (fp == NULL) { + char str[128]; + snprintf(str,128,"Cannot open KC potential file %s",filename); + error->one(FLERR,str); + } + } + + // read each line out of file, skipping blank lines or leading '#' + // store line of params if all 3 element tags are in element list + + int i,j,n,m,nwords,ielement,jelement; + char line[MAXLINE],*ptr; + int eof = 0; + + while (1) { + if (comm->me == 0) { + ptr = fgets(line,MAXLINE,fp); + if (ptr == NULL) { + eof = 1; + fclose(fp); + } else n = strlen(line) + 1; + } + MPI_Bcast(&eof,1,MPI_INT,0,world); + if (eof) break; + MPI_Bcast(&n,1,MPI_INT,0,world); + MPI_Bcast(line,n,MPI_CHAR,0,world); + + // strip comment, skip line if blank + + if ((ptr = strchr(line,'#'))) *ptr = '\0'; + nwords = atom->count_words(line); + if (nwords == 0) continue; + + // concatenate additional lines until have params_per_line words + + while (nwords < params_per_line) { + n = strlen(line); + if (comm->me == 0) { + ptr = fgets(&line[n],MAXLINE-n,fp); + if (ptr == NULL) { + eof = 1; + fclose(fp); + } else n = strlen(line) + 1; + } + MPI_Bcast(&eof,1,MPI_INT,0,world); + if (eof) break; + MPI_Bcast(&n,1,MPI_INT,0,world); + MPI_Bcast(line,n,MPI_CHAR,0,world); + if ((ptr = strchr(line,'#'))) *ptr = '\0'; + nwords = atom->count_words(line); + } + + if (nwords != params_per_line) + error->all(FLERR,"Insufficient format in KC potential file"); + + // words = ptrs to all words in line + + nwords = 0; + words[nwords++] = strtok(line," \t\n\r\f"); + while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue; + + // ielement,jelement = 1st args + // if these 2 args are in element list, then parse this line + // else skip to next line (continue) + + for (ielement = 0; ielement < nelements; ielement++) + if (strcmp(words[0],elements[ielement]) == 0) break; + if (ielement == nelements) continue; + for (jelement = 0; jelement < nelements; jelement++) + if (strcmp(words[1],elements[jelement]) == 0) break; + if (jelement == nelements) continue; + + // load up parameter settings and error check their values + + if (nparams == maxparam) { + maxparam += DELTA; + params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), + "pair:params"); + } + + params[nparams].ielement = ielement; + params[nparams].jelement = jelement; + params[nparams].z0 = atof(words[2]); + params[nparams].C0 = atof(words[3]); + params[nparams].C2 = atof(words[4]); + params[nparams].C4 = atof(words[5]); + params[nparams].C = atof(words[6]); + params[nparams].delta = atof(words[7]); + params[nparams].lambda = atof(words[8]); + params[nparams].A = atof(words[9]); + // S provides a convenient scaling of all energies + params[nparams].S = atof(words[10]); + params[nparams].rcut = atof(words[11]); + + // energies in meV further scaled by S + double meV = 1.0e-3*params[nparams].S; + params[nparams].C *= meV; + params[nparams].A *= meV; + params[nparams].C0 *= meV; + params[nparams].C2 *= meV; + params[nparams].C4 *= meV; + + // precompute some quantities + params[nparams].delta2inv = pow(params[nparams].delta,-2); + params[nparams].z06 = pow(params[nparams].z0,6); + + nparams++; + //if(nparams >= pow(atom->ntypes,3)) break; + } + memory->destroy(elem2param); + memory->destroy(cutKCsq); + memory->create(elem2param,nelements,nelements,"pair:elem2param"); + memory->create(cutKCsq,nelements,nelements,"pair:cutKCsq"); + for (i = 0; i < nelements; i++) { + for (j = 0; j < nelements; j++) { + n = -1; + for (m = 0; m < nparams; m++) { + if (i == params[m].ielement && j == params[m].jelement) { + if (n >= 0) error->all(FLERR,"Potential file has duplicate entry"); + n = m; + } + } + if (n < 0) error->all(FLERR,"Potential file is missing an entry"); + elem2param[i][j] = n; + cutKCsq[i][j] = params[n].rcut*params[n].rcut; + } + } + delete [] words; +} + +/* ---------------------------------------------------------------------- */ + +double PairDRIP::single(int /*i*/, int /*j*/, int itype, int jtype, double rsq, + double /*factor_coul*/, double factor_lj, + double &fforce) +{ + double r,r2inv,r6inv,r8inv,forcelj,philj; + double Tap,dTap,Vkc,fpair; + + int iparam_ij = elem2param[map[itype]][map[jtype]]; + Param& p = params[iparam_ij]; + + r = sqrt(rsq); + // turn on/off taper function + if (tap_flag) { + Tap = calc_Tap(r,sqrt(cutsq[itype][jtype])); + dTap = calc_dTap(r,sqrt(cutsq[itype][jtype])); + } else {Tap = 1.0; dTap = 0.0;} + + r2inv = 1.0/rsq; + r6inv = r2inv*r2inv*r2inv; + r8inv = r2inv*r6inv; + + Vkc = -p.A*p.z06*r6inv; + // derivatives + fpair = -6.0*p.A*p.z06*r8inv; + forcelj = fpair; + fforce = factor_lj*(forcelj*Tap - Vkc*dTap/r); + + if (tap_flag) philj = Vkc*Tap; + else philj = Vkc - offset[itype][jtype]; + return factor_lj*philj; +} + +/* ---------------------------------------------------------------------- */ + +int PairDRIP::pack_forward_comm(int n, int *list, double *buf, + int /*pbc_flag*/, int * /*pbc*/) +{ + int i,j,m,l,ip,id; + + m = 0; + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = normal[j][0]; + buf[m++] = normal[j][1]; + buf[m++] = normal[j][2]; + buf[m++] = dnormdri[0][0][j]; + buf[m++] = dnormdri[0][1][j]; + buf[m++] = dnormdri[0][2][j]; + buf[m++] = dnormdri[1][0][j]; + buf[m++] = dnormdri[1][1][j]; + buf[m++] = dnormdri[1][2][j]; + buf[m++] = dnormdri[2][0][j]; + buf[m++] = dnormdri[2][1][j]; + buf[m++] = dnormdri[2][2][j]; + for (l = 0; l < 3; l++){ + for (id = 0; id < 3; id++){ + for (ip = 0; ip < 3; ip++){ + buf[m++] = dnormal[id][ip][l][j]; + } + } + } + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +void PairDRIP::unpack_forward_comm(int n, int first, double *buf) +{ + int i,m,last,l,ip,id; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + normal[i][0] = buf[m++]; + normal[i][1] = buf[m++]; + normal[i][2] = buf[m++]; + dnormdri[0][0][i] = buf[m++]; + dnormdri[0][1][i] = buf[m++]; + dnormdri[0][2][i] = buf[m++]; + dnormdri[1][0][i] = buf[m++]; + dnormdri[1][1][i] = buf[m++]; + dnormdri[1][2][i] = buf[m++]; + dnormdri[2][0][i] = buf[m++]; + dnormdri[2][1][i] = buf[m++]; + dnormdri[2][2][i] = buf[m++]; + for (l = 0; l < 3; l++){ + for (id = 0; id < 3; id++){ + for (ip = 0; ip < 3; ip++){ + dnormal[id][ip][l][i] = buf[m++]; + } + } + } + } +} + +/* ---------------------------------------------------------------------- */ diff --git a/src/USER-MISC/pair_drip.h b/src/USER-MISC/pair_drip.h new file mode 100644 index 0000000000..faa05bce4d --- /dev/null +++ b/src/USER-MISC/pair_drip.h @@ -0,0 +1,147 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(drip,PairDRIP) + +#else + +#ifndef LMP_PAIR_DRIP_H +#define LMP_PAIR_DRIP_H + +#include "pair.h" +#include "my_page.h" +#include + +namespace LAMMPS_NS { + +class PairDRIP : public Pair { + public: + PairDRIP(class LAMMPS *); + virtual ~PairDRIP(); + + virtual void compute(int, int); + void settings(int, char **); + void coeff(int, char **); + double init_one(int, int); + void init_style(); + void calc_normal(); + int pack_forward_comm(int, int *, double *, int, int *); + void unpack_forward_comm(int, int, double *); + double single(int, int, int, int, double, double, double, double &); + + protected: + int me; + int maxlocal; // size of numneigh, firstneigh arrays + int pgsize; // size of neighbor page + int oneatom; // max # of neighbors for one atom + MyPage *ipage; // neighbor list pages + int *KC_numneigh; // # of pair neighbors for each atom + int **KC_firstneigh; // ptr to 1st neighbor of each atom + int tap_flag; // flag to turn on/off taper function + + + struct Param { + double z0,C0,C2,C4,C,delta,lambda,A,S; + double delta2inv,z06,rcut; + int ielement,jelement; + }; + Param *params; // parameter set for I-J interactions + char **elements; // names of unique elements + int **elem2param; // mapping from element pairs to parameters + int *map; // mapping from atom types to elements + int nelements; // # of unique elements + int nparams; // # of stored parameter sets + int maxparam; // max # of parameter sets + int nmax; // max # of atoms + + double cut_global; + double cut_normal; + double **cut; + double **cutKCsq; + double **offset; + double **normal; + double ***dnormdri; + double ****dnormal; + + void read_file( char * ); + void allocate(); + void KC_neigh(); + + + /* ----Calculate the long-range cutoff term */ + inline double calc_Tap(double r_ij, double Rcut) { + double Tap,r; + double Tap_coeff[8] = {1.0,0.0,0.0,0.0,-35.0,84.0,-70.0,20.0}; + + r = r_ij/Rcut; + if(r >= 1.0) {Tap = 0.0;} + else{ + Tap = Tap_coeff[7] * r + Tap_coeff[6]; + Tap = Tap * r + Tap_coeff[5]; + Tap = Tap * r + Tap_coeff[4]; + Tap = Tap * r + Tap_coeff[3]; + Tap = Tap * r + Tap_coeff[2]; + Tap = Tap * r + Tap_coeff[1]; + Tap = Tap * r + Tap_coeff[0]; + } + + return(Tap); + } + + /* ----Calculate the derivatives of long-range cutoff term */ + inline double calc_dTap(double r_ij, double Rcut) { + double dTap,r; + double Tap_coeff[8] = {1.0,0.0,0.0,0.0,-35.0,84.0,-70.0,20.0}; + + r = r_ij/Rcut; + if(r >= 1.0) {dTap = 0.0;} + else { + dTap = 7.0*Tap_coeff[7] * r + 6.0*Tap_coeff[6]; + dTap = dTap * r + 5.0*Tap_coeff[5]; + dTap = dTap * r + 4.0*Tap_coeff[4]; + dTap = dTap * r + 3.0*Tap_coeff[3]; + dTap = dTap * r + 2.0*Tap_coeff[2]; + dTap = dTap * r + Tap_coeff[1]; + dTap = dTap/Rcut; + } + + return(dTap); + } +}; + +} + +#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: 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. + +*/ + From 2bdd9b75447ea44359f92d90ea1a61ba6969046a Mon Sep 17 00:00:00 2001 From: Mingjian Wen Date: Mon, 15 Apr 2019 20:14:10 -0500 Subject: [PATCH 02/24] Remove single --- src/USER-MISC/pair_drip.cpp | 114 +++++++++++++----------------------- src/USER-MISC/pair_drip.h | 9 ++- 2 files changed, 44 insertions(+), 79 deletions(-) diff --git a/src/USER-MISC/pair_drip.cpp b/src/USER-MISC/pair_drip.cpp index 235766f43e..4d0a941a67 100644 --- a/src/USER-MISC/pair_drip.cpp +++ b/src/USER-MISC/pair_drip.cpp @@ -12,12 +12,13 @@ ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- - Contributing author: Wengen Ouyang (Tel Aviv University) - e-mail: w.g.ouyang at gmail dot com - based on previous versions by Jaap Kroes + Contributing author: Mingjian Wen (University of Minnesota) + e-mail: wenxx151@umn.edu + based on "pair_style kolmogorov/crespi/full" by Wengen Ouyang - This is a complete version of the potential described in - [Kolmogorov & Crespi, Phys. Rev. B 71, 235415 (2005)] + This implements the DRIP model as described in + M. Wen, S. Carr, S. Fang, E. Kaxiras, and E. B. Tadmor, Phys. Rev. B, 98, + 235404 (2018). ------------------------------------------------------------------------- */ #include @@ -47,18 +48,19 @@ using namespace LAMMPS_NS; PairDRIP::PairDRIP(LAMMPS *lmp) : Pair(lmp) { // initialize element to parameter maps + single_enable = 0; nelements = 0; elements = NULL; nparams = maxparam = 0; params = NULL; elem2param = NULL; - cutKCsq = NULL; + cutDRIPsq = NULL; map = NULL; nmax = 0; maxlocal = 0; - KC_numneigh = NULL; - KC_firstneigh = NULL; + DRIP_numneigh = NULL; + DRIP_firstneigh = NULL; ipage = NULL; pgsize = oneatom = 0; @@ -78,8 +80,8 @@ PairDRIP::PairDRIP(LAMMPS *lmp) : Pair(lmp) PairDRIP::~PairDRIP() { - memory->destroy(KC_numneigh); - memory->sfree(KC_firstneigh); + memory->destroy(DRIP_numneigh); + memory->sfree(DRIP_firstneigh); delete [] ipage; memory->destroy(normal); memory->destroy(dnormal); @@ -97,7 +99,7 @@ PairDRIP::~PairDRIP() delete [] elements; memory->destroy(params); memory->destroy(elem2param); - memory->destroy(cutKCsq); + memory->destroy(cutDRIPsq); if (allocated) delete [] map; } @@ -112,7 +114,7 @@ void PairDRIP::compute(int eflag, int vflag) double rsq,r,rhosq1,rhosq2,exp0,exp1,exp2,r2inv,r6inv,r8inv,Tap,dTap,Vkc; double frho1,frho2,sumC1,sumC2,sumC11,sumC22,sumCff,fsum,rdsq1,rdsq2; int *ilist,*jlist,*numneigh,**firstneigh; - int *KC_neighs_i,*KC_neighs_j; + int *DRIP_neighs_i,*DRIP_neighs_j; evdwl = 0.0; ev_init(eflag,vflag); @@ -139,7 +141,7 @@ void PairDRIP::compute(int eflag, int vflag) numneigh = list->numneigh; firstneigh = list->firstneigh; // Build full neighbor list - KC_neigh(); + DRIP_neigh(); // Calculate the normals calc_normal(); @@ -255,9 +257,9 @@ void PairDRIP::compute(int eflag, int vflag) f[j][2] -= fkcz + fprod2[2]*Tap; // calculate the forces acted on the neighbors of atom i from atom j - KC_neighs_i = KC_firstneigh[i]; - for (kk = 0; kk < KC_numneigh[i]; kk++) { - k = KC_neighs_i[kk]; + DRIP_neighs_i = DRIP_firstneigh[i]; + for (kk = 0; kk < DRIP_numneigh[i]; kk++) { + k = DRIP_neighs_i[kk]; if (k == i) continue; // derivatives of the product of rij and ni respect to rk, k=0,1,2, where atom k is the neighbors of atom i dprodnorm1[0] = dnormal[0][0][kk][i]*delx + dnormal[1][0][kk][i]*dely + dnormal[2][0][kk][i]*delz; @@ -276,9 +278,9 @@ void PairDRIP::compute(int eflag, int vflag) } // calculate the forces acted on the neighbors of atom j from atom i - KC_neighs_j = KC_firstneigh[j]; - for (ll = 0; ll < KC_numneigh[j]; ll++) { - l = KC_neighs_j[ll]; + DRIP_neighs_j = DRIP_firstneigh[j]; + for (ll = 0; ll < DRIP_numneigh[j]; ll++) { + l = DRIP_neighs_j[ll]; if (l == j) continue; // derivatives of the product of rji and nj respect to rl, l=0,1,2, where atom l is the neighbors of atom j dprodnorm2[0] = dnormal[0][0][ll][j]*delx + dnormal[1][0][ll][j]*dely + dnormal[2][0][ll][j]*delz; @@ -367,8 +369,8 @@ void PairDRIP::calc_normal() } cont = 0; - jlist = KC_firstneigh[i]; - jnum = KC_numneigh[i]; + jlist = DRIP_firstneigh[i]; + jnum = DRIP_numneigh[i]; for (jj = 0; jj < jnum; jj++) { j = jlist[jj]; j &= NEIGHMASK; @@ -488,7 +490,6 @@ void PairDRIP::calc_normal() } } } -//############################################################################################## else if(cont == 3) { // for the atoms at the edge who has only two neighbor atoms @@ -636,9 +637,8 @@ void PairDRIP::calc_normal() else { error->one(FLERR,"There are too many neighbors for calculating normals"); } - -//############################################################################################## } + } /* ---------------------------------------------------------------------- @@ -659,7 +659,7 @@ void PairDRIP::init_style() neighbor->requests[irequest]->full = 1; neighbor->requests[irequest]->ghost = 1; - // local KC neighbor list + // local DRIP neighbor list // create pages if first time or if neighbor pgsize/oneatom has changed int create = 0; @@ -684,7 +684,7 @@ void PairDRIP::init_style() create neighbor list from main neighbor list for calculating the normals ------------------------------------------------------------------------- */ -void PairDRIP::KC_neigh() +void PairDRIP::DRIP_neigh() { int i,j,ii,jj,n,allnum,jnum,itype,jtype; double xtmp,ytmp,ztmp,delx,dely,delz,rsq; @@ -696,10 +696,10 @@ void PairDRIP::KC_neigh() if (atom->nmax > maxlocal) { maxlocal = atom->nmax; - memory->destroy(KC_numneigh); - memory->sfree(KC_firstneigh); - memory->create(KC_numneigh,maxlocal,"DRIP:numneigh"); - KC_firstneigh = (int **) memory->smalloc(maxlocal*sizeof(int *), + memory->destroy(DRIP_numneigh); + memory->sfree(DRIP_firstneigh); + memory->create(DRIP_numneigh,maxlocal,"DRIP:numneigh"); + DRIP_firstneigh = (int **) memory->smalloc(maxlocal*sizeof(int *), "DRIP:firstneigh"); } @@ -708,7 +708,7 @@ void PairDRIP::KC_neigh() numneigh = list->numneigh; firstneigh = list->firstneigh; - // store all KC neighs of owned and ghost atoms + // store all DRIP neighs of owned and ghost atoms // scan full neighbor list of I ipage->reset(); @@ -735,13 +735,13 @@ void PairDRIP::KC_neigh() delz = ztmp - x[j][2]; rsq = delx*delx + dely*dely + delz*delz; - if (rsq != 0 && rsq < cutKCsq[itype][jtype] && atom->molecule[i] == atom->molecule[j]) { + if (rsq != 0 && rsq < cutDRIPsq[itype][jtype] && atom->molecule[i] == atom->molecule[j]) { neighptr[n++] = j; } } - KC_firstneigh[i] = neighptr; - KC_numneigh[i] = n; + DRIP_firstneigh[i] = neighptr; + DRIP_numneigh[i] = n; if (n > 3) error->one(FLERR,"There are too many neighbors for some atoms, please check your configuration"); ipage->vgot(n); if (ipage->status()) @@ -875,7 +875,7 @@ double PairDRIP::init_one(int i, int j) } /* ---------------------------------------------------------------------- - read Kolmogorov-Crespi potential file + read DRIP file ------------------------------------------------------------------------- */ void PairDRIP::read_file(char *filename) @@ -893,7 +893,7 @@ void PairDRIP::read_file(char *filename) fp = force->open_potential(filename); if (fp == NULL) { char str[128]; - snprintf(str,128,"Cannot open KC potential file %s",filename); + snprintf(str,128,"Cannot open DRIP potential file %s",filename); error->one(FLERR,str); } } @@ -944,7 +944,7 @@ void PairDRIP::read_file(char *filename) } if (nwords != params_per_line) - error->all(FLERR,"Insufficient format in KC potential file"); + error->all(FLERR,"Insufficient format in DRIP potential file"); // words = ptrs to all words in line @@ -1001,9 +1001,9 @@ void PairDRIP::read_file(char *filename) //if(nparams >= pow(atom->ntypes,3)) break; } memory->destroy(elem2param); - memory->destroy(cutKCsq); + memory->destroy(cutDRIPsq); memory->create(elem2param,nelements,nelements,"pair:elem2param"); - memory->create(cutKCsq,nelements,nelements,"pair:cutKCsq"); + memory->create(cutDRIPsq,nelements,nelements,"pair:cutDRIPsq"); for (i = 0; i < nelements; i++) { for (j = 0; j < nelements; j++) { n = -1; @@ -1015,7 +1015,7 @@ void PairDRIP::read_file(char *filename) } if (n < 0) error->all(FLERR,"Potential file is missing an entry"); elem2param[i][j] = n; - cutKCsq[i][j] = params[n].rcut*params[n].rcut; + cutDRIPsq[i][j] = params[n].rcut*params[n].rcut; } } delete [] words; @@ -1023,40 +1023,6 @@ void PairDRIP::read_file(char *filename) /* ---------------------------------------------------------------------- */ -double PairDRIP::single(int /*i*/, int /*j*/, int itype, int jtype, double rsq, - double /*factor_coul*/, double factor_lj, - double &fforce) -{ - double r,r2inv,r6inv,r8inv,forcelj,philj; - double Tap,dTap,Vkc,fpair; - - int iparam_ij = elem2param[map[itype]][map[jtype]]; - Param& p = params[iparam_ij]; - - r = sqrt(rsq); - // turn on/off taper function - if (tap_flag) { - Tap = calc_Tap(r,sqrt(cutsq[itype][jtype])); - dTap = calc_dTap(r,sqrt(cutsq[itype][jtype])); - } else {Tap = 1.0; dTap = 0.0;} - - r2inv = 1.0/rsq; - r6inv = r2inv*r2inv*r2inv; - r8inv = r2inv*r6inv; - - Vkc = -p.A*p.z06*r6inv; - // derivatives - fpair = -6.0*p.A*p.z06*r8inv; - forcelj = fpair; - fforce = factor_lj*(forcelj*Tap - Vkc*dTap/r); - - if (tap_flag) philj = Vkc*Tap; - else philj = Vkc - offset[itype][jtype]; - return factor_lj*philj; -} - -/* ---------------------------------------------------------------------- */ - int PairDRIP::pack_forward_comm(int n, int *list, double *buf, int /*pbc_flag*/, int * /*pbc*/) { diff --git a/src/USER-MISC/pair_drip.h b/src/USER-MISC/pair_drip.h index faa05bce4d..10750985c6 100644 --- a/src/USER-MISC/pair_drip.h +++ b/src/USER-MISC/pair_drip.h @@ -39,7 +39,6 @@ class PairDRIP : public Pair { void calc_normal(); int pack_forward_comm(int, int *, double *, int, int *); void unpack_forward_comm(int, int, double *); - double single(int, int, int, int, double, double, double, double &); protected: int me; @@ -47,8 +46,8 @@ class PairDRIP : public Pair { int pgsize; // size of neighbor page int oneatom; // max # of neighbors for one atom MyPage *ipage; // neighbor list pages - int *KC_numneigh; // # of pair neighbors for each atom - int **KC_firstneigh; // ptr to 1st neighbor of each atom + int *DRIP_numneigh; // # of pair neighbors for each atom + int **DRIP_firstneigh; // ptr to 1st neighbor of each atom int tap_flag; // flag to turn on/off taper function @@ -69,7 +68,7 @@ class PairDRIP : public Pair { double cut_global; double cut_normal; double **cut; - double **cutKCsq; + double **cutDRIPsq; double **offset; double **normal; double ***dnormdri; @@ -77,7 +76,7 @@ class PairDRIP : public Pair { void read_file( char * ); void allocate(); - void KC_neigh(); + void DRIP_neigh(); /* ----Calculate the long-range cutoff term */ From fdaa3f48e987e4b3ce1890ba8fe36f26c27c1bfb Mon Sep 17 00:00:00 2001 From: Mingjian Wen Date: Mon, 15 Apr 2019 22:38:51 -0500 Subject: [PATCH 03/24] Modify all methods other than compute --- src/USER-MISC/pair_drip.cpp | 165 +++++++++++++++--------------------- src/USER-MISC/pair_drip.h | 10 +-- 2 files changed, 71 insertions(+), 104 deletions(-) diff --git a/src/USER-MISC/pair_drip.cpp b/src/USER-MISC/pair_drip.cpp index 4d0a941a67..c25acac3c3 100644 --- a/src/USER-MISC/pair_drip.cpp +++ b/src/USER-MISC/pair_drip.cpp @@ -54,9 +54,9 @@ PairDRIP::PairDRIP(LAMMPS *lmp) : Pair(lmp) nparams = maxparam = 0; params = NULL; elem2param = NULL; - cutDRIPsq = NULL; map = NULL; + cutmax = 0.0; nmax = 0; maxlocal = 0; DRIP_numneigh = NULL; @@ -68,9 +68,6 @@ PairDRIP::PairDRIP(LAMMPS *lmp) : Pair(lmp) dnormal = NULL; dnormdri = NULL; - // always compute energy offset - offset_flag = 1; - // set comm size needed by this Pair comm_forward = 39; tap_flag = 0; @@ -90,8 +87,6 @@ PairDRIP::~PairDRIP() if (allocated) { memory->destroy(setflag); memory->destroy(cutsq); - memory->destroy(cut); - memory->destroy(offset); } if (elements) @@ -99,7 +94,6 @@ PairDRIP::~PairDRIP() delete [] elements; memory->destroy(params); memory->destroy(elem2param); - memory->destroy(cutDRIPsq); if (allocated) delete [] map; } @@ -300,7 +294,7 @@ void PairDRIP::compute(int eflag, int vflag) if (eflag) { if (tap_flag) evdwl = Tap*Vkc; - else evdwl = Vkc - offset[itype][jtype]; + else evdwl = Vkc; } if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair,evdwl,0,fkcx,fkcy,fkcz,delx,dely,delz); @@ -641,44 +635,6 @@ void PairDRIP::calc_normal() } -/* ---------------------------------------------------------------------- - init specific to this pair style -------------------------------------------------------------------------- */ - -void PairDRIP::init_style() -{ - if (force->newton_pair == 0) - error->all(FLERR,"Pair style drip requires newton pair on"); - if (!atom->molecule_flag) - error->all(FLERR,"Pair style drip requires atom attribute molecule"); - - // need a full neighbor list, including neighbors of ghosts - - int irequest = neighbor->request(this,instance_me); - neighbor->requests[irequest]->half = 0; - neighbor->requests[irequest]->full = 1; - neighbor->requests[irequest]->ghost = 1; - - // local DRIP neighbor list - // create pages if first time or if neighbor pgsize/oneatom has changed - - int create = 0; - if (ipage == NULL) create = 1; - if (pgsize != neighbor->pgsize) create = 1; - if (oneatom != neighbor->oneatom) create = 1; - - if (create) { - delete [] ipage; - pgsize = neighbor->pgsize; - oneatom = neighbor->oneatom; - - int nmypage= comm->nthreads; - ipage = new MyPage[nmypage]; - for (int i = 0; i < nmypage; i++) - ipage[i].init(oneatom,pgsize,PGDELTA); - } -} - /* ---------------------------------------------------------------------- create neighbor list from main neighbor list for calculating the normals @@ -735,7 +691,11 @@ void PairDRIP::DRIP_neigh() delz = ztmp - x[j][2]; rsq = delx*delx + dely*dely + delz*delz; - if (rsq != 0 && rsq < cutDRIPsq[itype][jtype] && atom->molecule[i] == atom->molecule[j]) { + + int iparam_ij = elem2param[itype][jtype]; + double rcutsq = params[iparam_ij].rcutsq; + + if (rsq != 0 && rsq < rcutsq && atom->molecule[i] == atom->molecule[j]) { neighptr[n++] = j; } } @@ -749,6 +709,43 @@ void PairDRIP::DRIP_neigh() } } +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +void PairDRIP::init_style() +{ + if (force->newton_pair == 0) + error->all(FLERR,"Pair style drip requires newton pair on"); + if (!atom->molecule_flag) + error->all(FLERR,"Pair style drip requires atom attribute molecule"); + + // need a full neighbor list, including neighbors of ghosts + + int irequest = neighbor->request(this,instance_me); + neighbor->requests[irequest]->half = 0; + neighbor->requests[irequest]->full = 1; + neighbor->requests[irequest]->ghost = 1; + + // local DRIP neighbor list + // create pages if first time or if neighbor pgsize/oneatom has changed + + int create = 0; + if (ipage == NULL) create = 1; + if (pgsize != neighbor->pgsize) create = 1; + if (oneatom != neighbor->oneatom) create = 1; + + if (create) { + delete [] ipage; + pgsize = neighbor->pgsize; + oneatom = neighbor->oneatom; + + int nmypage= comm->nthreads; + ipage = new MyPage[nmypage]; + for (int i = 0; i < nmypage; i++) + ipage[i].init(oneatom,pgsize,PGDELTA); + } +} /* ---------------------------------------------------------------------- allocate all arrays @@ -759,14 +756,13 @@ void PairDRIP::allocate() allocated = 1; int n = atom->ntypes; + // MOVE init of setflag ot other places; se pair_sw memory->create(setflag,n+1,n+1,"pair:setflag"); for (int i = 1; i <= n; i++) for (int j = i; j <= n; j++) setflag[i][j] = 0; memory->create(cutsq,n+1,n+1,"pair:cutsq"); - memory->create(cut,n+1,n+1,"pair:cut"); - memory->create(offset,n+1,n+1,"pair:offset"); map = new int[atom->ntypes+1]; } @@ -776,21 +772,9 @@ void PairDRIP::allocate() void PairDRIP::settings(int narg, char **arg) { - if (narg < 1 || narg > 2) error->all(FLERR,"Illegal pair_style command"); + if (narg != 0) error->all(FLERR,"Illegal pair_style command"); if (strcmp(force->pair_style,"hybrid/overlay")!=0) error->all(FLERR,"ERROR: requires hybrid/overlay pair_style"); - - cut_global = force->numeric(FLERR,arg[0]); - if (narg == 2) tap_flag = force->numeric(FLERR,arg[1]); - - // reset cutoffs that have been explicitly set - - if (allocated) { - int i,j; - for (i = 1; i <= atom->ntypes; i++) - for (j = i; j <= atom->ntypes; j++) - if (setflag[i][j]) cut[i][j] = cut_global; - } } /* ---------------------------------------------------------------------- @@ -841,12 +825,9 @@ void PairDRIP::coeff(int narg, char **arg) read_file(arg[2]); - double cut_one = cut_global; - int count = 0; for (int i = ilo; i <= ihi; i++) { for (int j = MAX(jlo,i); j <= jhi; j++) { - cut[i][j] = cut_one; setflag[i][j] = 1; count++; } @@ -864,14 +845,7 @@ double PairDRIP::init_one(int i, int j) { if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set"); - if (offset_flag && (cut[i][j] > 0.0)) { - int iparam_ij = elem2param[map[i]][map[j]]; - Param& p = params[iparam_ij]; - offset[i][j] = -p.A*pow(p.z0/cut[i][j],6); - } else offset[i][j] = 0.0; - offset[j][i] = offset[i][j]; - - return cut[i][j]; + return cutmax; } /* ---------------------------------------------------------------------- @@ -880,7 +854,7 @@ double PairDRIP::init_one(int i, int j) void PairDRIP::read_file(char *filename) { - int params_per_line = 12; + int params_per_line = 14; char **words = new char*[params_per_line+1]; memory->sfree(params); params = NULL; @@ -973,37 +947,33 @@ void PairDRIP::read_file(char *filename) params[nparams].ielement = ielement; params[nparams].jelement = jelement; - params[nparams].z0 = atof(words[2]); - params[nparams].C0 = atof(words[3]); - params[nparams].C2 = atof(words[4]); - params[nparams].C4 = atof(words[5]); - params[nparams].C = atof(words[6]); - params[nparams].delta = atof(words[7]); - params[nparams].lambda = atof(words[8]); - params[nparams].A = atof(words[9]); - // S provides a convenient scaling of all energies - params[nparams].S = atof(words[10]); - params[nparams].rcut = atof(words[11]); + params[nparams].C0 = atof(words[2]); + params[nparams].C2 = atof(words[3]); + params[nparams].C4 = atof(words[4]); + params[nparams].C = atof(words[5]); + params[nparams].delta = atof(words[6]); + params[nparams].lambda = atof(words[7]); + params[nparams].A = atof(words[8]); + params[nparams].z0 = atof(words[9]); + params[nparams].B = atof(words[10]); + params[nparams].eta = atof(words[11]); + params[nparams].rhocut = atof(words[12]); + params[nparams].rcut = atof(words[13]); - // energies in meV further scaled by S - double meV = 1.0e-3*params[nparams].S; - params[nparams].C *= meV; - params[nparams].A *= meV; - params[nparams].C0 *= meV; - params[nparams].C2 *= meV; - params[nparams].C4 *= meV; + // convenient precomputations + params[nparams].rhocutsq = params[nparams].rhocut * params[nparams].rhocut; + params[nparams].rcutsq = params[nparams].rcut * params[nparams].rcut; + + // set max cutoff + if(params[nparams].rcut > cutmax) cutmax = params[nparams].rcut; - // precompute some quantities - params[nparams].delta2inv = pow(params[nparams].delta,-2); - params[nparams].z06 = pow(params[nparams].z0,6); nparams++; //if(nparams >= pow(atom->ntypes,3)) break; } + memory->destroy(elem2param); - memory->destroy(cutDRIPsq); memory->create(elem2param,nelements,nelements,"pair:elem2param"); - memory->create(cutDRIPsq,nelements,nelements,"pair:cutDRIPsq"); for (i = 0; i < nelements; i++) { for (j = 0; j < nelements; j++) { n = -1; @@ -1015,7 +985,6 @@ void PairDRIP::read_file(char *filename) } if (n < 0) error->all(FLERR,"Potential file is missing an entry"); elem2param[i][j] = n; - cutDRIPsq[i][j] = params[n].rcut*params[n].rcut; } } delete [] words; diff --git a/src/USER-MISC/pair_drip.h b/src/USER-MISC/pair_drip.h index 10750985c6..c6628a96de 100644 --- a/src/USER-MISC/pair_drip.h +++ b/src/USER-MISC/pair_drip.h @@ -41,6 +41,7 @@ class PairDRIP : public Pair { void unpack_forward_comm(int, int, double *); protected: + double cutmax; // max cutoff for all species int me; int maxlocal; // size of numneigh, firstneigh arrays int pgsize; // size of neighbor page @@ -52,9 +53,10 @@ class PairDRIP : public Pair { struct Param { - double z0,C0,C2,C4,C,delta,lambda,A,S; - double delta2inv,z06,rcut; int ielement,jelement; + double C0,C2,C4,C,delta,lambda,A,z0,B,eta,rhocut,rcut; + double rhocutsq, rcutsq; + double delta2inv,z06; }; Param *params; // parameter set for I-J interactions char **elements; // names of unique elements @@ -65,11 +67,7 @@ class PairDRIP : public Pair { int maxparam; // max # of parameter sets int nmax; // max # of atoms - double cut_global; double cut_normal; - double **cut; - double **cutDRIPsq; - double **offset; double **normal; double ***dnormdri; double ****dnormal; From 835fce7a5ef846acd5aea7d923e2fed350db8624 Mon Sep 17 00:00:00 2001 From: Mingjian Wen Date: Tue, 16 Apr 2019 10:51:20 -0500 Subject: [PATCH 04/24] Copy all function from KIM implementation to PairDRIP --- src/USER-MISC/pair_drip.cpp | 671 ++++++++++++++++++++++++++++++++++++ src/USER-MISC/pair_drip.h | 6 + 2 files changed, 677 insertions(+) diff --git a/src/USER-MISC/pair_drip.cpp b/src/USER-MISC/pair_drip.cpp index c25acac3c3..2323b9d694 100644 --- a/src/USER-MISC/pair_drip.cpp +++ b/src/USER-MISC/pair_drip.cpp @@ -42,6 +42,8 @@ using namespace LAMMPS_NS; #define MAXLINE 1024 #define DELTA 4 #define PGDELTA 1 +#define DIM 3 +#define HALF 0.5 /* ---------------------------------------------------------------------- */ @@ -68,6 +70,13 @@ PairDRIP::PairDRIP(LAMMPS *lmp) : Pair(lmp) dnormal = NULL; dnormdri = NULL; + + + + nearest3neigh = NULL; + + + // set comm size needed by this Pair comm_forward = 39; tap_flag = 0; @@ -95,7 +104,669 @@ PairDRIP::~PairDRIP() memory->destroy(params); memory->destroy(elem2param); if (allocated) delete [] map; + + + memory->destroy(nearest3neigh); + } + + +/* ---------------------------------------------------------------------- */ + +void PairDRIP::compute(int eflag, int vflag) +{ + + int i,j,ii,jj,inum,jnum,itype,jtype,k,l,kk,ll; + tagint itag,jtag; + double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair,fpair1,fpair2, r, rsq; + int *ilist,*jlist,*numneigh,**firstneigh; + + int nbi1, nbi2, nbi3; + double ni[DIM]; + double dni_dri[DIM][DIM], dni_drnb1[DIM][DIM]; + double dni_drnb2[DIM][DIM], dni_drnb3[DIM][DIM]; + + + evdwl = 0.0; + ev_init(eflag,vflag); + + double **x = atom->x; + double **f = atom->f; + int *type = atom->type; + tagint *tag = atom->tag; + int nlocal = atom->nlocal; + int newton_pair = force->newton_pair; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + + + + + double prodnorm1,prodnorm2,fkcx,fkcy,fkcz; + double rhosq1,rhosq2,exp0,exp1,exp2,r2inv,r6inv,r8inv,Tap,dTap,Vkc; + double frho1,frho2,sumC1,sumC2,sumC11,sumC22,sumCff,fsum,rdsq1,rdsq2; + int *DRIP_neighs_i,*DRIP_neighs_j; + + + double dprodnorm1[3] = {0.0, 0.0, 0.0}; + double dprodnorm2[3] = {0.0, 0.0, 0.0}; + double fp1[3] = {0.0, 0.0, 0.0}; + double fp2[3] = {0.0, 0.0, 0.0}; + double fprod1[3] = {0.0, 0.0, 0.0}; + double fprod2[3] = {0.0, 0.0, 0.0}; + double fk[3] = {0.0, 0.0, 0.0}; + double fl[3] = {0.0, 0.0, 0.0}; + double delkj[3] = {0.0, 0.0, 0.0}; + double delli[3] = {0.0, 0.0, 0.0}; + + + + + // find nearest 3 neighbors of each atom + nearest3neigh(); + + //TODO what does this comm do? + // communicate the normal vector and its derivatives + comm->forward_comm_pair(this); + + // loop over neighbors of my atoms + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + itag = tag[i]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + itype = map[type[i]]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + + // normal and its derivatives w.r.t. atom i and its 3 nearest neighs + calc_normal(i, nbi1, nbi2, nbi3, ni, dni_dri,dni_drnb1, dni_drnb2, dni_drnb3); + + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + jtype = map[type[j]]; + jtag = tag[j]; + +// // two-body interactions from full neighbor list, skip half of them +// if (itag > jtag) { +// if ((itag+jtag) % 2 == 0) continue; +// } else if (itag < jtag) { +// if ((itag+jtag) % 2 == 1) continue; +// } else { +// if (x[j][2] < ztmp) continue; +// if (x[j][2] == ztmp && x[j][1] < ytmp) continue; +// if (x[j][2] == ztmp && x[j][1] == ytmp && x[j][0] < xtmp) continue; +// } + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + int iparam_ij = elem2param[itype][jtype]; + Param& p = params[iparam_ij]; + double rcutsq = p.rcutsq; + + + // only include the interation between different layers + if (rsq>1e-20 && rsq < rcutsq && atom->molecule[i] != atom->molecule[j]) { + + double phi_attr = calc_attractive(vflag, i,j,p, delx, dely, delz, rsq); + + double phi_repul = calc_repulsive(vflag); + + + + } + } //loop over jj + } // loop over ii + +} + + +/* ---------------------------------------------------------------------- */ + +double PairDRIP::calc_attractive(int const i, int const j, Param& p, + double const rsq, double const * rvec) +{ + + double **f = atom->f; + + double const z0 = p.z0; + double const A = p.A; + double const cutoff = p.rcut; + double const r = sqrt(rsq); + + double roz0_sq = rsq / (z0 * z0); + double dtp; + double tp = tap(r, cutoff, dtp); + double r6 = A / (roz0_sq * roz0_sq * roz0_sq); + double dr6 = -6 * r6 / r; + double phi = -r6 * tp; + + double fpair = HALF * (r6 * dtp + dr6 * tp); + f[i][0] += rvec[0] * fpair / r; + f[i][1] += rvec[1] * fpair / r; + f[i][2] += rvec[2] * fpair / r; + f[j][0] -= rvec[0] * fpair / r; + f[j][1] -= rvec[1] * fpair / r; + f[j][2] -= rvec[2] * fpair / r; + + return phi; +} + + +/* ---------------------------------------------------------------------- */ + +double PairDRIP::calc_repulsive(int const i, int const j, Param& p, + double const rsq, double const * rvec, + int const nbi1, int const nbi2, int const nbi3, double const * ni, + double const * dni_dr[DIM], double const * dni_drnb1[DIM], + double const * dni_drnb2[DIM], double const * dni_drnb3[DIM]) +{ + double **f = atom->f; + double r = sqrt(rsq); + + // params + double C0 = p.C0; + double C2 = p.C2; + double C4 = p.C4; + double C = p.C; + double delta = p.delta; + double lambda = p.lambda; + double z0 = p.z0; + double cutoff = p.rcut; + + // nearest 3 neighbors of atom j + int nbj1 = nearest3neigh[j][0]; + int nbj2 = nearest3neigh[j][1]; + int nbj3 = nearest3neigh[j][2]; + + double[DIM] dgij_dri; + double[DIM] dgij_drj; + double[DIM] dgij_drk1; + double[DIM] dgij_drk2; + double[DIM] dgij_drk3; + double[DIM] dgij_drl1; + double[DIM] dgij_drl2; + double[DIM] dgij_drl3; + double[DIM] drhosqij_dri; + double[DIM] drhosqij_drj; + double[DIM] drhosqij_drnb1; + double[DIM] drhosqij_drnb2; + double[DIM] drhosqij_drnb3; + + + // derivative of rhosq w.r.t coordinates of atoms i, j, and the nearests 3 + // neighs of i + get_drhosqij(rvec, ni, dni_dri, dni_drnb1, dni_drnb2, dni_drnb3, drhosqij_dri, + drhosqij_drj, drhosqij_drnb1, drhosqij_drnb2, drhosqij_drnb3); + + // transverse decay function f(rho) and its derivative w.r.t. rhosq + double rhosqij; + double dtdij; + double tdij = td(C0, C2, C4, delta, rvec, r, ni, rhosqij, dtdij); + + // dihedral angle function and its derivateives + double dgij_drhosq; + double gij = dihedral(i, j, p, rhosqij, dgij_drhosq, dgij_dri, dgij_drj, + dgij_drk1, dgij_drk2, dgij_drk3, dgij_drl1, dgij_drl2, dgij_drl3); + + double V2 = C + tdij + gij; + + // tap part + double dtp; + double tp = tap(r, cutoff, dtp); + + /* exponential part */ + double V1 = exp(-lambda * (r - z0)); + double dV1 = -V1 * lambda; + + double phi = tp * V1 * V2; + + for (int k = 0; k < DIM; k++) { + + // forces due to derivatives of tap and V1 + double tmp = -HALF * (dtp * V1 + tp * dV1) * V2 * rvec[k] / r; + f[i][k] += tmp; + f[j][k] -= tmp; + + // the following incldue the transverse decay part tdij and the dihedral part gij + // derivative of V2 contribute to atoms i, j + f[i][k] += HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_dri[k] + dgij_dri[k]); + f[j][k] += HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drj[k] + dgij_drj[k]); + + // derivative of V2 contribute to neighs of atom i + f[nbi1][k] += HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drnb1[k] + dgij_drk1[k]); + f[nbi2][k] += HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drnb2[k] + dgij_drk2[k]); + f[nbi3][k] += HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drnb3[k] + dgij_drk3[k]); + + // derivative of V2 contribute to neighs of atom j + f[nbj1][k] += HALF * tp * V1 * dgij_drl1[k]; + f[nbj2][k] += HALF * tp * V1 * dgij_drl2[k]; + f[nbj3][k] += HALF * tp * V1 * dgij_drl3[k]; + } + + return phi; +} + + + +/* ---------------------------------------------------------------------- */ + +void PairDRIP::find_nearest_3_neigh() +{ + + int i,j,ii,jj,n,allnum,jnum,itype,jtype; + double xtmp,ytmp,ztmp,delx,dely,delz,rsq; + int *ilist,*jlist,*numneigh,**firstneigh; + int *neighptr; + + double **x = atom->x; + int *type = atom->type; + + + allnum = list->inum + list->gnum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + memory->destroy(nearest3neigh); + memory->create(nearest3neigh, allnum, 3, "DRIP:nearest3neigh"); + + // store all DRIP neighs of owned and ghost atoms + // scan full neighbor list of I + + ipage->reset(); + + for (ii = 0; ii < allnum; ii++) { + i = ilist[ii]; + + n = 0; + neighptr = ipage->vget(); + + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + itype = map[type[i]]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + + // init nb1 to be the 1st nearest neigh, nb3 the 3rd nearest + int nb1 = -1; + int nb2 = -1; + int nb3 = -1; + double nb1_rsq = 1.1e10; + double nb2_rsq = 2.0e10; + double nb3_rsq = 3.0e10; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + jtype = map[type[j]]; + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + + int iparam_ij = elem2param[itype][jtype]; + double rcutsq = params[iparam_ij].rcutsq; + + if (rsq > 1e-20 && rsq < rcutsq && atom->molecule[i] == atom->molecule[j]) { + + // find the 3 nearest neigh + if (rsq < nb1_rsq) { + nb3 = nb2; + nb2 = nb1; + nb1 = j; + nb3_rsq = nb2_rsq; + nb2_rsq = nb1_rsq; + nb1_rsq = rsq; + } + else if (rsq < nb2_rsq) { + nb3 = nb2; + nb2 = j; + nb3_rsq = nb2_rsq; + nb2_rsq = rsq; + } + else if (rsq < nb3_rsq) { + nb3 = j; + nb3_rsq = rsq; + } + + } + } // loop over jj + + // store neighbors to be used later to compute normal + if (nb1_rsq >= 1.0e10 || nb2_rsq >= 1.0e10 || nb3_rsq >= 1.0e10) { + error->one(FLERR,"No enough neighbors to construct normal."); + } else{ + nearest3neigh[i][0] = nb1; + nearest3neigh[i][1] = nb2; + nearest3neigh[i][2] = nb3; + } + + } // loop over ii +} + + +/* ---------------------------------------------------------------------- */ + +void PairDRIP::calc_normal(int const i, double ** const nearest3neigh, + int& k1, int& k2, int& k3, double * const normal, + double ** const dn_dri, double ** const dn_drk1, + double ** const dn_drk2, double ** const dn_drk3) +{ + + k1 = nearest3neigh[i][0]; + k2 = nearest3neigh[i][1]; + k3 = nearest3neigh[i][2]; + + // normal does not depend on i, setting to zero + for (int j = 0; j < DIM; j++) { + for (int k = 0; k < DIM; k++) { + dn_dri[j][k] = 0.0; + } + } + + // get normal and derives of normal w.r.t to its 3 nearest neighbors + double **x = atom->x; + deriv_cross(x[k1], x[k2], x[k3], normal, dn_drk1, dn_drk2, dn_drk3); +} + + +/* ---------------------------------------------------------------------- */ +void PairDRIP::get_drhosqij( + double const* const rij, + double const* const ni, + VectorOfSizeDIM const* const dni_dri, + VectorOfSizeDIM const* const dni_drn1, + VectorOfSizeDIM const* const dni_drn2, + VectorOfSizeDIM const* const dni_drn3, + double* const drhosq_dri, + double* const drhosq_drj, + double* const drhosq_drn1, + double* const drhosq_drn2, + double* const drhosq_drn3) const +{ + int k; + double ni_dot_rij = 0; + double dni_dri_dot_rij[DIM]; + double dni_drn1_dot_rij[DIM]; + double dni_drn2_dot_rij[DIM]; + double dni_drn3_dot_rij[DIM]; + + ni_dot_rij = dot(ni, rij); + mat_dot_vec(dni_dri, rij, dni_dri_dot_rij); + mat_dot_vec(dni_drn1, rij, dni_drn1_dot_rij); + mat_dot_vec(dni_drn2, rij, dni_drn2_dot_rij); + mat_dot_vec(dni_drn3, rij, dni_drn3_dot_rij); + + for (k = 0; k < DIM; k++) { + drhosq_dri[k] = -2 * rij[k] - 2 * ni_dot_rij * (-ni[k] + dni_dri_dot_rij[k]); + drhosq_drj[k] = 2 * rij[k] - 2 * ni_dot_rij * ni[k]; + drhosq_drn1[k] = -2 * ni_dot_rij * dni_drn1_dot_rij[k]; + drhosq_drn2[k] = -2 * ni_dot_rij * dni_drn2_dot_rij[k]; + drhosq_drn3[k] = -2 * ni_dot_rij * dni_drn3_dot_rij[k]; + } +} + + +/* ---------------------------------------------------------------------- */ +// Compute the normalized cross product of two vector rkl, rkm, and the +// derivates w.r.t rk, rl, rm. +// NOTE, the dcross_drk, dcross_drl, and dcross_drm is actually the transpose +// of the actual one. + +void PairDRIP::deriv_cross( double const* rk, double const* rl, double const* rm, + double* const cross, double ** const dcross_drk, + double ** const dcross_drl, double ** const dcross_drm) +{ + double x[DIM]; + double y[DIM]; + double p[DIM]; + double q; + double q_cubic; + double d_invq_d_x0; + double d_invq_d_x1; + double d_invq_d_x2; + double d_invq_d_y0; + double d_invq_d_y1; + double d_invq_d_y2; + + int i, j; + + + // get x = rkl and y = rkm + for (i = 0; i < DIM; i++) { + x[i] = rl[i] - rk[i]; + y[i] = rm[i] - rk[i]; + } + + // cross product + p[0] = x[1] * y[2] - x[2] * y[1]; + p[1] = x[2] * y[0] - x[0] * y[2]; + p[2] = x[0] * y[1] - x[1] * y[0]; + + q = sqrt(p[0] * p[0] + p[1] * p[1] + p[2] * p[2]); + + // normalized cross + cross[0] = p[0] / q; + cross[1] = p[1] / q; + cross[2] = p[2] / q; + + // compute derivatives + // derivative of inverse q (i.e. 1/q) w.r.t x and y + q_cubic = q * q * q; + d_invq_d_x0 = (+p[1] * y[2] - p[2] * y[1]) / q_cubic; + d_invq_d_x1 = (-p[0] * y[2] + p[2] * y[0]) / q_cubic; + d_invq_d_x2 = (p[0] * y[1] - p[1] * y[0]) / q_cubic; + d_invq_d_y0 = (-p[1] * x[2] + p[2] * x[1]) / q_cubic; + d_invq_d_y1 = (p[0] * x[2] - p[2] * x[0]) / q_cubic; + d_invq_d_y2 = (-p[0] * x[1] + p[1] * x[0]) / q_cubic; + + // dcross/drl transposed + dcross_drl[0][0] = p[0] * d_invq_d_x0; + dcross_drl[0][1] = -y[2] / q + p[1] * d_invq_d_x0; + dcross_drl[0][2] = y[1] / q + p[2] * d_invq_d_x0; + + dcross_drl[1][0] = y[2] / q + p[0] * d_invq_d_x1; + dcross_drl[1][1] = p[1] * d_invq_d_x1; + dcross_drl[1][2] = -y[0] / q + p[2] * d_invq_d_x1; + + dcross_drl[2][0] = -y[1] / q + p[0] * d_invq_d_x2; + dcross_drl[2][1] = y[0] / q + p[1] * d_invq_d_x2; + dcross_drl[2][2] = p[2] * d_invq_d_x2; + + // dcross/drm transposed + dcross_drm[0][0] = p[0] * d_invq_d_y0; + dcross_drm[0][1] = x[2] / q + p[1] * d_invq_d_y0; + dcross_drm[0][2] = -x[1] / q + p[2] * d_invq_d_y0; + + dcross_drm[1][0] = -x[2] / q + p[0] * d_invq_d_y1; + dcross_drm[1][1] = p[1] * d_invq_d_y1; + dcross_drm[1][2] = x[0] / q + p[2] * d_invq_d_y1; + + dcross_drm[2][0] = x[1] / q + p[0] * d_invq_d_y2; + dcross_drm[2][1] = -x[0] / q + p[1] * d_invq_d_y2; + dcross_drm[2][2] = p[2] * d_invq_d_y2; + + // dcross/drk transposed + for (i = 0; i < DIM; i++) { + for (j = 0; j < DIM; j++) { + dcross_drk[i][j] = -(dcross_drl[i][j] + dcross_drm[i][j]); + } + } + +} + +/* ---------------------------------------------------------------------- */ + + +// derivartive of transverse decay function f(rho) w.r.t rho +double PairDRIP::td(double C0, double C2, double C4, double delta, + double const* const rvec, double r, + const double* const n, + double& rho_sq, double& dtd) const +{ + double n_dot_r = dot(n, rvec); + + rho_sq = r * r - n_dot_r * n_dot_r; + + if (rho_sq < 0) { // in case n is [0, 0, 1] and rho_sq is negative due to numerical error + rho_sq = 0; + } + + double del_sq = delta * delta; + double rod_sq = rho_sq / del_sq; + double td = exp(-rod_sq) * (C0 + rod_sq * (C2 + rod_sq * C4)); + dtd = -td / del_sq + exp(-rod_sq) * (C2 + 2 * C4 * rod_sq) / del_sq; + + return td; +} + + +/* ---------------------------------------------------------------------- */ +// derivartive of dihedral angle func gij w.r.t rho, and atom positions +double PairDRIP::dihedral( + const int i, const int j, Param& p, double const rhosq, double& d_drhosq, + double* const d_dri, double* const d_drj, + double* const d_drk1, double* const d_drk2, double* const d_drk3, + double* const d_drl1, double* const d_drl2, double* const d_drl3) +{ + // get parameter + double B = p.B; + double eta = p.eta; + double cut_rhosq = p.rhocutsq; + + // local vars + double cos_kl[3][3]; // cos_omega_k1ijl1, cos_omega_k1ijl2 ... + double d_dcos_kl[3][3]; // deriv of dihedral w.r.t to cos_omega_kijl + double dcos_kl[3][3][4][DIM]; // 4 indicates k, i, j, l, e.g. dcoskl[0][1][0] means + // dcos_omega_k1ijl2 / drk + + + // if larger than cutoff of rho, return 0 + if (rhosq >= cut_rhosq) { + d_drhosq = 0; + for (int dim = 0; dim < DIM; dim++) { + d_dri[dim] = 0; + d_drj[dim] = 0; + d_drk1[dim] = 0; + d_drk2[dim] = 0; + d_drk3[dim] = 0; + d_drl1[dim] = 0; + d_drl2[dim] = 0; + d_drl3[dim] = 0; + } + double dihe = 0.0; + return dihe; + } + // 3 neighs of atoms i and j + int k[3]; + int l[3]; + for (int m = 0; m < 3; m++) { + k[m] = nearest3neigh[i][m]; + l[m] = nearest3neigh[j][m]; + } + + // cos_omega_kijl and the derivatives w.r.t coordinates + for (int m = 0; m < 3; m++) { + for (int n = 0; n < 3; n++) { + cos_kl[m][n] = deriv_cos_omega( + coordinates[k[m]], coordinates[i], coordinates[j], coordinates[l[n]], + dcos_kl[m][n][0], dcos_kl[m][n][1], dcos_kl[m][n][2], dcos_kl[m][n][3]); + } + } + + double epart1 = exp(-eta * cos_kl[0][0] * cos_kl[0][1] * cos_kl[0][2]); + double epart2 = exp(-eta * cos_kl[1][0] * cos_kl[1][1] * cos_kl[1][2]); + double epart3 = exp(-eta * cos_kl[2][0] * cos_kl[2][1] * cos_kl[2][2]); + double D2 = epart1 + epart2 + epart3; + + // cutoff function + double d_drhosq_tap; + double D0 = B * tap_rho(rhosq, cut_rhosq, d_drhosq_tap); + + // dihedral energy + double dihe = D0 * D2; + + // deriv of dihedral w.r.t rhosq + d_drhosq = B * d_drhosq_tap * D2; + + // deriv of dihedral w.r.t cos_omega_kijl + d_dcos_kl[0][0] = -D0 * epart1 * eta * cos_kl[0][1] * cos_kl[0][2]; + d_dcos_kl[0][1] = -D0 * epart1 * eta * cos_kl[0][0] * cos_kl[0][2]; + d_dcos_kl[0][2] = -D0 * epart1 * eta * cos_kl[0][0] * cos_kl[0][1]; + d_dcos_kl[1][0] = -D0 * epart2 * eta * cos_kl[1][1] * cos_kl[1][2]; + d_dcos_kl[1][1] = -D0 * epart2 * eta * cos_kl[1][0] * cos_kl[1][2]; + d_dcos_kl[1][2] = -D0 * epart2 * eta * cos_kl[1][0] * cos_kl[1][1]; + d_dcos_kl[2][0] = -D0 * epart3 * eta * cos_kl[2][1] * cos_kl[2][2]; + d_dcos_kl[2][1] = -D0 * epart3 * eta * cos_kl[2][0] * cos_kl[2][2]; + d_dcos_kl[2][2] = -D0 * epart3 * eta * cos_kl[2][0] * cos_kl[2][1]; + + // initialization to be zero and later add values + for (int dim = 0; dim < DIM; dim++) { + d_drk1[dim] = 0.; + d_drk2[dim] = 0.; + d_drk3[dim] = 0.; + d_dri[dim] = 0.; + d_drj[dim] = 0.; + d_drl1[dim] = 0.; + d_drl2[dim] = 0.; + d_drl3[dim] = 0.; + } + + for (int m = 0; m < 3; m++) { + for (int dim = 0; dim < 3; dim++) { + d_drk1[dim] += d_dcos_kl[0][m] * dcos_kl[0][m][0][dim]; + d_drk2[dim] += d_dcos_kl[1][m] * dcos_kl[1][m][0][dim]; + d_drk3[dim] += d_dcos_kl[2][m] * dcos_kl[2][m][0][dim]; + d_drl1[dim] += d_dcos_kl[m][0] * dcos_kl[m][0][3][dim]; + d_drl2[dim] += d_dcos_kl[m][1] * dcos_kl[m][1][3][dim]; + d_drl3[dim] += d_dcos_kl[m][2] * dcos_kl[m][2][3][dim]; + } + for (int n = 0; n < 3; n++) { + for (int dim = 0; dim < 3; dim++) { + d_dri[dim] += d_dcos_kl[m][n] * dcos_kl[m][n][1][dim]; + d_drj[dim] += d_dcos_kl[m][n] * dcos_kl[m][n][2][dim]; + } + } + } + + return dihe; +} + + + + + + + + + + + + + + + + + + + + + + + /* ---------------------------------------------------------------------- */ diff --git a/src/USER-MISC/pair_drip.h b/src/USER-MISC/pair_drip.h index c6628a96de..6c014dd9f1 100644 --- a/src/USER-MISC/pair_drip.h +++ b/src/USER-MISC/pair_drip.h @@ -77,6 +77,12 @@ class PairDRIP : public Pair { void DRIP_neigh(); + // PARAMS + int ** nearest3neigh; // nearest 3 neighbors of atoms + + + + /* ----Calculate the long-range cutoff term */ inline double calc_Tap(double r_ij, double Rcut) { double Tap,r; From 5fb164d5864a0d6edda6c7be79c67796569da631 Mon Sep 17 00:00:00 2001 From: Mingjian Wen Date: Tue, 16 Apr 2019 15:04:16 -0500 Subject: [PATCH 05/24] Get total energy correct --- src/USER-MISC/pair_drip.cpp | 2105 +++++++++++++---------------------- src/USER-MISC/pair_drip.h | 119 +- 2 files changed, 840 insertions(+), 1384 deletions(-) diff --git a/src/USER-MISC/pair_drip.cpp b/src/USER-MISC/pair_drip.cpp index 2323b9d694..dbc6b25fbd 100644 --- a/src/USER-MISC/pair_drip.cpp +++ b/src/USER-MISC/pair_drip.cpp @@ -42,7 +42,6 @@ using namespace LAMMPS_NS; #define MAXLINE 1024 #define DELTA 4 #define PGDELTA 1 -#define DIM 3 #define HALF 0.5 /* ---------------------------------------------------------------------- */ @@ -61,37 +60,20 @@ PairDRIP::PairDRIP(LAMMPS *lmp) : Pair(lmp) cutmax = 0.0; nmax = 0; maxlocal = 0; - DRIP_numneigh = NULL; - DRIP_firstneigh = NULL; ipage = NULL; pgsize = oneatom = 0; - normal = NULL; - dnormal = NULL; - dnormdri = NULL; - - - - nearest3neigh = NULL; - - // set comm size needed by this Pair comm_forward = 39; - tap_flag = 0; } /* ---------------------------------------------------------------------- */ PairDRIP::~PairDRIP() { - memory->destroy(DRIP_numneigh); - memory->sfree(DRIP_firstneigh); delete [] ipage; - memory->destroy(normal); - memory->destroy(dnormal); - memory->destroy(dnormdri); if (allocated) { memory->destroy(setflag); @@ -105,1279 +87,7 @@ PairDRIP::~PairDRIP() memory->destroy(elem2param); if (allocated) delete [] map; - memory->destroy(nearest3neigh); - -} - - -/* ---------------------------------------------------------------------- */ - -void PairDRIP::compute(int eflag, int vflag) -{ - - int i,j,ii,jj,inum,jnum,itype,jtype,k,l,kk,ll; - tagint itag,jtag; - double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair,fpair1,fpair2, r, rsq; - int *ilist,*jlist,*numneigh,**firstneigh; - - int nbi1, nbi2, nbi3; - double ni[DIM]; - double dni_dri[DIM][DIM], dni_drnb1[DIM][DIM]; - double dni_drnb2[DIM][DIM], dni_drnb3[DIM][DIM]; - - - evdwl = 0.0; - ev_init(eflag,vflag); - - double **x = atom->x; - double **f = atom->f; - int *type = atom->type; - tagint *tag = atom->tag; - int nlocal = atom->nlocal; - int newton_pair = force->newton_pair; - - inum = list->inum; - ilist = list->ilist; - numneigh = list->numneigh; - firstneigh = list->firstneigh; - - - - - - double prodnorm1,prodnorm2,fkcx,fkcy,fkcz; - double rhosq1,rhosq2,exp0,exp1,exp2,r2inv,r6inv,r8inv,Tap,dTap,Vkc; - double frho1,frho2,sumC1,sumC2,sumC11,sumC22,sumCff,fsum,rdsq1,rdsq2; - int *DRIP_neighs_i,*DRIP_neighs_j; - - - double dprodnorm1[3] = {0.0, 0.0, 0.0}; - double dprodnorm2[3] = {0.0, 0.0, 0.0}; - double fp1[3] = {0.0, 0.0, 0.0}; - double fp2[3] = {0.0, 0.0, 0.0}; - double fprod1[3] = {0.0, 0.0, 0.0}; - double fprod2[3] = {0.0, 0.0, 0.0}; - double fk[3] = {0.0, 0.0, 0.0}; - double fl[3] = {0.0, 0.0, 0.0}; - double delkj[3] = {0.0, 0.0, 0.0}; - double delli[3] = {0.0, 0.0, 0.0}; - - - - - // find nearest 3 neighbors of each atom - nearest3neigh(); - - //TODO what does this comm do? - // communicate the normal vector and its derivatives - comm->forward_comm_pair(this); - - // loop over neighbors of my atoms - for (ii = 0; ii < inum; ii++) { - i = ilist[ii]; - itag = tag[i]; - xtmp = x[i][0]; - ytmp = x[i][1]; - ztmp = x[i][2]; - itype = map[type[i]]; - jlist = firstneigh[i]; - jnum = numneigh[i]; - - - // normal and its derivatives w.r.t. atom i and its 3 nearest neighs - calc_normal(i, nbi1, nbi2, nbi3, ni, dni_dri,dni_drnb1, dni_drnb2, dni_drnb3); - - - for (jj = 0; jj < jnum; jj++) { - j = jlist[jj]; - j &= NEIGHMASK; - jtype = map[type[j]]; - jtag = tag[j]; - -// // two-body interactions from full neighbor list, skip half of them -// if (itag > jtag) { -// if ((itag+jtag) % 2 == 0) continue; -// } else if (itag < jtag) { -// if ((itag+jtag) % 2 == 1) continue; -// } else { -// if (x[j][2] < ztmp) continue; -// if (x[j][2] == ztmp && x[j][1] < ytmp) continue; -// if (x[j][2] == ztmp && x[j][1] == ytmp && x[j][0] < xtmp) continue; -// } - - delx = xtmp - x[j][0]; - dely = ytmp - x[j][1]; - delz = ztmp - x[j][2]; - rsq = delx*delx + dely*dely + delz*delz; - int iparam_ij = elem2param[itype][jtype]; - Param& p = params[iparam_ij]; - double rcutsq = p.rcutsq; - - - // only include the interation between different layers - if (rsq>1e-20 && rsq < rcutsq && atom->molecule[i] != atom->molecule[j]) { - - double phi_attr = calc_attractive(vflag, i,j,p, delx, dely, delz, rsq); - - double phi_repul = calc_repulsive(vflag); - - - - } - } //loop over jj - } // loop over ii - -} - - -/* ---------------------------------------------------------------------- */ - -double PairDRIP::calc_attractive(int const i, int const j, Param& p, - double const rsq, double const * rvec) -{ - - double **f = atom->f; - - double const z0 = p.z0; - double const A = p.A; - double const cutoff = p.rcut; - double const r = sqrt(rsq); - - double roz0_sq = rsq / (z0 * z0); - double dtp; - double tp = tap(r, cutoff, dtp); - double r6 = A / (roz0_sq * roz0_sq * roz0_sq); - double dr6 = -6 * r6 / r; - double phi = -r6 * tp; - - double fpair = HALF * (r6 * dtp + dr6 * tp); - f[i][0] += rvec[0] * fpair / r; - f[i][1] += rvec[1] * fpair / r; - f[i][2] += rvec[2] * fpair / r; - f[j][0] -= rvec[0] * fpair / r; - f[j][1] -= rvec[1] * fpair / r; - f[j][2] -= rvec[2] * fpair / r; - - return phi; -} - - -/* ---------------------------------------------------------------------- */ - -double PairDRIP::calc_repulsive(int const i, int const j, Param& p, - double const rsq, double const * rvec, - int const nbi1, int const nbi2, int const nbi3, double const * ni, - double const * dni_dr[DIM], double const * dni_drnb1[DIM], - double const * dni_drnb2[DIM], double const * dni_drnb3[DIM]) -{ - double **f = atom->f; - double r = sqrt(rsq); - - // params - double C0 = p.C0; - double C2 = p.C2; - double C4 = p.C4; - double C = p.C; - double delta = p.delta; - double lambda = p.lambda; - double z0 = p.z0; - double cutoff = p.rcut; - - // nearest 3 neighbors of atom j - int nbj1 = nearest3neigh[j][0]; - int nbj2 = nearest3neigh[j][1]; - int nbj3 = nearest3neigh[j][2]; - - double[DIM] dgij_dri; - double[DIM] dgij_drj; - double[DIM] dgij_drk1; - double[DIM] dgij_drk2; - double[DIM] dgij_drk3; - double[DIM] dgij_drl1; - double[DIM] dgij_drl2; - double[DIM] dgij_drl3; - double[DIM] drhosqij_dri; - double[DIM] drhosqij_drj; - double[DIM] drhosqij_drnb1; - double[DIM] drhosqij_drnb2; - double[DIM] drhosqij_drnb3; - - - // derivative of rhosq w.r.t coordinates of atoms i, j, and the nearests 3 - // neighs of i - get_drhosqij(rvec, ni, dni_dri, dni_drnb1, dni_drnb2, dni_drnb3, drhosqij_dri, - drhosqij_drj, drhosqij_drnb1, drhosqij_drnb2, drhosqij_drnb3); - - // transverse decay function f(rho) and its derivative w.r.t. rhosq - double rhosqij; - double dtdij; - double tdij = td(C0, C2, C4, delta, rvec, r, ni, rhosqij, dtdij); - - // dihedral angle function and its derivateives - double dgij_drhosq; - double gij = dihedral(i, j, p, rhosqij, dgij_drhosq, dgij_dri, dgij_drj, - dgij_drk1, dgij_drk2, dgij_drk3, dgij_drl1, dgij_drl2, dgij_drl3); - - double V2 = C + tdij + gij; - - // tap part - double dtp; - double tp = tap(r, cutoff, dtp); - - /* exponential part */ - double V1 = exp(-lambda * (r - z0)); - double dV1 = -V1 * lambda; - - double phi = tp * V1 * V2; - - for (int k = 0; k < DIM; k++) { - - // forces due to derivatives of tap and V1 - double tmp = -HALF * (dtp * V1 + tp * dV1) * V2 * rvec[k] / r; - f[i][k] += tmp; - f[j][k] -= tmp; - - // the following incldue the transverse decay part tdij and the dihedral part gij - // derivative of V2 contribute to atoms i, j - f[i][k] += HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_dri[k] + dgij_dri[k]); - f[j][k] += HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drj[k] + dgij_drj[k]); - - // derivative of V2 contribute to neighs of atom i - f[nbi1][k] += HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drnb1[k] + dgij_drk1[k]); - f[nbi2][k] += HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drnb2[k] + dgij_drk2[k]); - f[nbi3][k] += HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drnb3[k] + dgij_drk3[k]); - - // derivative of V2 contribute to neighs of atom j - f[nbj1][k] += HALF * tp * V1 * dgij_drl1[k]; - f[nbj2][k] += HALF * tp * V1 * dgij_drl2[k]; - f[nbj3][k] += HALF * tp * V1 * dgij_drl3[k]; - } - - return phi; -} - - - -/* ---------------------------------------------------------------------- */ - -void PairDRIP::find_nearest_3_neigh() -{ - - int i,j,ii,jj,n,allnum,jnum,itype,jtype; - double xtmp,ytmp,ztmp,delx,dely,delz,rsq; - int *ilist,*jlist,*numneigh,**firstneigh; - int *neighptr; - - double **x = atom->x; - int *type = atom->type; - - - allnum = list->inum + list->gnum; - ilist = list->ilist; - numneigh = list->numneigh; - firstneigh = list->firstneigh; - - memory->destroy(nearest3neigh); - memory->create(nearest3neigh, allnum, 3, "DRIP:nearest3neigh"); - - // store all DRIP neighs of owned and ghost atoms - // scan full neighbor list of I - - ipage->reset(); - - for (ii = 0; ii < allnum; ii++) { - i = ilist[ii]; - - n = 0; - neighptr = ipage->vget(); - - xtmp = x[i][0]; - ytmp = x[i][1]; - ztmp = x[i][2]; - itype = map[type[i]]; - jlist = firstneigh[i]; - jnum = numneigh[i]; - - - // init nb1 to be the 1st nearest neigh, nb3 the 3rd nearest - int nb1 = -1; - int nb2 = -1; - int nb3 = -1; - double nb1_rsq = 1.1e10; - double nb2_rsq = 2.0e10; - double nb3_rsq = 3.0e10; - - for (jj = 0; jj < jnum; jj++) { - j = jlist[jj]; - j &= NEIGHMASK; - jtype = map[type[j]]; - delx = xtmp - x[j][0]; - dely = ytmp - x[j][1]; - delz = ztmp - x[j][2]; - rsq = delx*delx + dely*dely + delz*delz; - - int iparam_ij = elem2param[itype][jtype]; - double rcutsq = params[iparam_ij].rcutsq; - - if (rsq > 1e-20 && rsq < rcutsq && atom->molecule[i] == atom->molecule[j]) { - - // find the 3 nearest neigh - if (rsq < nb1_rsq) { - nb3 = nb2; - nb2 = nb1; - nb1 = j; - nb3_rsq = nb2_rsq; - nb2_rsq = nb1_rsq; - nb1_rsq = rsq; - } - else if (rsq < nb2_rsq) { - nb3 = nb2; - nb2 = j; - nb3_rsq = nb2_rsq; - nb2_rsq = rsq; - } - else if (rsq < nb3_rsq) { - nb3 = j; - nb3_rsq = rsq; - } - - } - } // loop over jj - - // store neighbors to be used later to compute normal - if (nb1_rsq >= 1.0e10 || nb2_rsq >= 1.0e10 || nb3_rsq >= 1.0e10) { - error->one(FLERR,"No enough neighbors to construct normal."); - } else{ - nearest3neigh[i][0] = nb1; - nearest3neigh[i][1] = nb2; - nearest3neigh[i][2] = nb3; - } - - } // loop over ii -} - - -/* ---------------------------------------------------------------------- */ - -void PairDRIP::calc_normal(int const i, double ** const nearest3neigh, - int& k1, int& k2, int& k3, double * const normal, - double ** const dn_dri, double ** const dn_drk1, - double ** const dn_drk2, double ** const dn_drk3) -{ - - k1 = nearest3neigh[i][0]; - k2 = nearest3neigh[i][1]; - k3 = nearest3neigh[i][2]; - - // normal does not depend on i, setting to zero - for (int j = 0; j < DIM; j++) { - for (int k = 0; k < DIM; k++) { - dn_dri[j][k] = 0.0; - } - } - - // get normal and derives of normal w.r.t to its 3 nearest neighbors - double **x = atom->x; - deriv_cross(x[k1], x[k2], x[k3], normal, dn_drk1, dn_drk2, dn_drk3); -} - - -/* ---------------------------------------------------------------------- */ -void PairDRIP::get_drhosqij( - double const* const rij, - double const* const ni, - VectorOfSizeDIM const* const dni_dri, - VectorOfSizeDIM const* const dni_drn1, - VectorOfSizeDIM const* const dni_drn2, - VectorOfSizeDIM const* const dni_drn3, - double* const drhosq_dri, - double* const drhosq_drj, - double* const drhosq_drn1, - double* const drhosq_drn2, - double* const drhosq_drn3) const -{ - int k; - double ni_dot_rij = 0; - double dni_dri_dot_rij[DIM]; - double dni_drn1_dot_rij[DIM]; - double dni_drn2_dot_rij[DIM]; - double dni_drn3_dot_rij[DIM]; - - ni_dot_rij = dot(ni, rij); - mat_dot_vec(dni_dri, rij, dni_dri_dot_rij); - mat_dot_vec(dni_drn1, rij, dni_drn1_dot_rij); - mat_dot_vec(dni_drn2, rij, dni_drn2_dot_rij); - mat_dot_vec(dni_drn3, rij, dni_drn3_dot_rij); - - for (k = 0; k < DIM; k++) { - drhosq_dri[k] = -2 * rij[k] - 2 * ni_dot_rij * (-ni[k] + dni_dri_dot_rij[k]); - drhosq_drj[k] = 2 * rij[k] - 2 * ni_dot_rij * ni[k]; - drhosq_drn1[k] = -2 * ni_dot_rij * dni_drn1_dot_rij[k]; - drhosq_drn2[k] = -2 * ni_dot_rij * dni_drn2_dot_rij[k]; - drhosq_drn3[k] = -2 * ni_dot_rij * dni_drn3_dot_rij[k]; - } -} - - -/* ---------------------------------------------------------------------- */ -// Compute the normalized cross product of two vector rkl, rkm, and the -// derivates w.r.t rk, rl, rm. -// NOTE, the dcross_drk, dcross_drl, and dcross_drm is actually the transpose -// of the actual one. - -void PairDRIP::deriv_cross( double const* rk, double const* rl, double const* rm, - double* const cross, double ** const dcross_drk, - double ** const dcross_drl, double ** const dcross_drm) -{ - double x[DIM]; - double y[DIM]; - double p[DIM]; - double q; - double q_cubic; - double d_invq_d_x0; - double d_invq_d_x1; - double d_invq_d_x2; - double d_invq_d_y0; - double d_invq_d_y1; - double d_invq_d_y2; - - int i, j; - - - // get x = rkl and y = rkm - for (i = 0; i < DIM; i++) { - x[i] = rl[i] - rk[i]; - y[i] = rm[i] - rk[i]; - } - - // cross product - p[0] = x[1] * y[2] - x[2] * y[1]; - p[1] = x[2] * y[0] - x[0] * y[2]; - p[2] = x[0] * y[1] - x[1] * y[0]; - - q = sqrt(p[0] * p[0] + p[1] * p[1] + p[2] * p[2]); - - // normalized cross - cross[0] = p[0] / q; - cross[1] = p[1] / q; - cross[2] = p[2] / q; - - // compute derivatives - // derivative of inverse q (i.e. 1/q) w.r.t x and y - q_cubic = q * q * q; - d_invq_d_x0 = (+p[1] * y[2] - p[2] * y[1]) / q_cubic; - d_invq_d_x1 = (-p[0] * y[2] + p[2] * y[0]) / q_cubic; - d_invq_d_x2 = (p[0] * y[1] - p[1] * y[0]) / q_cubic; - d_invq_d_y0 = (-p[1] * x[2] + p[2] * x[1]) / q_cubic; - d_invq_d_y1 = (p[0] * x[2] - p[2] * x[0]) / q_cubic; - d_invq_d_y2 = (-p[0] * x[1] + p[1] * x[0]) / q_cubic; - - // dcross/drl transposed - dcross_drl[0][0] = p[0] * d_invq_d_x0; - dcross_drl[0][1] = -y[2] / q + p[1] * d_invq_d_x0; - dcross_drl[0][2] = y[1] / q + p[2] * d_invq_d_x0; - - dcross_drl[1][0] = y[2] / q + p[0] * d_invq_d_x1; - dcross_drl[1][1] = p[1] * d_invq_d_x1; - dcross_drl[1][2] = -y[0] / q + p[2] * d_invq_d_x1; - - dcross_drl[2][0] = -y[1] / q + p[0] * d_invq_d_x2; - dcross_drl[2][1] = y[0] / q + p[1] * d_invq_d_x2; - dcross_drl[2][2] = p[2] * d_invq_d_x2; - - // dcross/drm transposed - dcross_drm[0][0] = p[0] * d_invq_d_y0; - dcross_drm[0][1] = x[2] / q + p[1] * d_invq_d_y0; - dcross_drm[0][2] = -x[1] / q + p[2] * d_invq_d_y0; - - dcross_drm[1][0] = -x[2] / q + p[0] * d_invq_d_y1; - dcross_drm[1][1] = p[1] * d_invq_d_y1; - dcross_drm[1][2] = x[0] / q + p[2] * d_invq_d_y1; - - dcross_drm[2][0] = x[1] / q + p[0] * d_invq_d_y2; - dcross_drm[2][1] = -x[0] / q + p[1] * d_invq_d_y2; - dcross_drm[2][2] = p[2] * d_invq_d_y2; - - // dcross/drk transposed - for (i = 0; i < DIM; i++) { - for (j = 0; j < DIM; j++) { - dcross_drk[i][j] = -(dcross_drl[i][j] + dcross_drm[i][j]); - } - } - -} - -/* ---------------------------------------------------------------------- */ - - -// derivartive of transverse decay function f(rho) w.r.t rho -double PairDRIP::td(double C0, double C2, double C4, double delta, - double const* const rvec, double r, - const double* const n, - double& rho_sq, double& dtd) const -{ - double n_dot_r = dot(n, rvec); - - rho_sq = r * r - n_dot_r * n_dot_r; - - if (rho_sq < 0) { // in case n is [0, 0, 1] and rho_sq is negative due to numerical error - rho_sq = 0; - } - - double del_sq = delta * delta; - double rod_sq = rho_sq / del_sq; - double td = exp(-rod_sq) * (C0 + rod_sq * (C2 + rod_sq * C4)); - dtd = -td / del_sq + exp(-rod_sq) * (C2 + 2 * C4 * rod_sq) / del_sq; - - return td; -} - - -/* ---------------------------------------------------------------------- */ -// derivartive of dihedral angle func gij w.r.t rho, and atom positions -double PairDRIP::dihedral( - const int i, const int j, Param& p, double const rhosq, double& d_drhosq, - double* const d_dri, double* const d_drj, - double* const d_drk1, double* const d_drk2, double* const d_drk3, - double* const d_drl1, double* const d_drl2, double* const d_drl3) -{ - // get parameter - double B = p.B; - double eta = p.eta; - double cut_rhosq = p.rhocutsq; - - // local vars - double cos_kl[3][3]; // cos_omega_k1ijl1, cos_omega_k1ijl2 ... - double d_dcos_kl[3][3]; // deriv of dihedral w.r.t to cos_omega_kijl - double dcos_kl[3][3][4][DIM]; // 4 indicates k, i, j, l, e.g. dcoskl[0][1][0] means - // dcos_omega_k1ijl2 / drk - - - // if larger than cutoff of rho, return 0 - if (rhosq >= cut_rhosq) { - d_drhosq = 0; - for (int dim = 0; dim < DIM; dim++) { - d_dri[dim] = 0; - d_drj[dim] = 0; - d_drk1[dim] = 0; - d_drk2[dim] = 0; - d_drk3[dim] = 0; - d_drl1[dim] = 0; - d_drl2[dim] = 0; - d_drl3[dim] = 0; - } - double dihe = 0.0; - return dihe; - } - // 3 neighs of atoms i and j - int k[3]; - int l[3]; - for (int m = 0; m < 3; m++) { - k[m] = nearest3neigh[i][m]; - l[m] = nearest3neigh[j][m]; - } - - // cos_omega_kijl and the derivatives w.r.t coordinates - for (int m = 0; m < 3; m++) { - for (int n = 0; n < 3; n++) { - cos_kl[m][n] = deriv_cos_omega( - coordinates[k[m]], coordinates[i], coordinates[j], coordinates[l[n]], - dcos_kl[m][n][0], dcos_kl[m][n][1], dcos_kl[m][n][2], dcos_kl[m][n][3]); - } - } - - double epart1 = exp(-eta * cos_kl[0][0] * cos_kl[0][1] * cos_kl[0][2]); - double epart2 = exp(-eta * cos_kl[1][0] * cos_kl[1][1] * cos_kl[1][2]); - double epart3 = exp(-eta * cos_kl[2][0] * cos_kl[2][1] * cos_kl[2][2]); - double D2 = epart1 + epart2 + epart3; - - // cutoff function - double d_drhosq_tap; - double D0 = B * tap_rho(rhosq, cut_rhosq, d_drhosq_tap); - - // dihedral energy - double dihe = D0 * D2; - - // deriv of dihedral w.r.t rhosq - d_drhosq = B * d_drhosq_tap * D2; - - // deriv of dihedral w.r.t cos_omega_kijl - d_dcos_kl[0][0] = -D0 * epart1 * eta * cos_kl[0][1] * cos_kl[0][2]; - d_dcos_kl[0][1] = -D0 * epart1 * eta * cos_kl[0][0] * cos_kl[0][2]; - d_dcos_kl[0][2] = -D0 * epart1 * eta * cos_kl[0][0] * cos_kl[0][1]; - d_dcos_kl[1][0] = -D0 * epart2 * eta * cos_kl[1][1] * cos_kl[1][2]; - d_dcos_kl[1][1] = -D0 * epart2 * eta * cos_kl[1][0] * cos_kl[1][2]; - d_dcos_kl[1][2] = -D0 * epart2 * eta * cos_kl[1][0] * cos_kl[1][1]; - d_dcos_kl[2][0] = -D0 * epart3 * eta * cos_kl[2][1] * cos_kl[2][2]; - d_dcos_kl[2][1] = -D0 * epart3 * eta * cos_kl[2][0] * cos_kl[2][2]; - d_dcos_kl[2][2] = -D0 * epart3 * eta * cos_kl[2][0] * cos_kl[2][1]; - - // initialization to be zero and later add values - for (int dim = 0; dim < DIM; dim++) { - d_drk1[dim] = 0.; - d_drk2[dim] = 0.; - d_drk3[dim] = 0.; - d_dri[dim] = 0.; - d_drj[dim] = 0.; - d_drl1[dim] = 0.; - d_drl2[dim] = 0.; - d_drl3[dim] = 0.; - } - - for (int m = 0; m < 3; m++) { - for (int dim = 0; dim < 3; dim++) { - d_drk1[dim] += d_dcos_kl[0][m] * dcos_kl[0][m][0][dim]; - d_drk2[dim] += d_dcos_kl[1][m] * dcos_kl[1][m][0][dim]; - d_drk3[dim] += d_dcos_kl[2][m] * dcos_kl[2][m][0][dim]; - d_drl1[dim] += d_dcos_kl[m][0] * dcos_kl[m][0][3][dim]; - d_drl2[dim] += d_dcos_kl[m][1] * dcos_kl[m][1][3][dim]; - d_drl3[dim] += d_dcos_kl[m][2] * dcos_kl[m][2][3][dim]; - } - for (int n = 0; n < 3; n++) { - for (int dim = 0; dim < 3; dim++) { - d_dri[dim] += d_dcos_kl[m][n] * dcos_kl[m][n][1][dim]; - d_drj[dim] += d_dcos_kl[m][n] * dcos_kl[m][n][2][dim]; - } - } - } - - return dihe; -} - - - - - - - - - - - - - - - - - - - - - - - - -/* ---------------------------------------------------------------------- */ - -void PairDRIP::compute(int eflag, int vflag) -{ - int i,j,ii,jj,inum,jnum,itype,jtype,k,l,kk,ll; - tagint itag,jtag; - double prodnorm1,prodnorm2,fkcx,fkcy,fkcz; - double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair,fpair1,fpair2; - double rsq,r,rhosq1,rhosq2,exp0,exp1,exp2,r2inv,r6inv,r8inv,Tap,dTap,Vkc; - double frho1,frho2,sumC1,sumC2,sumC11,sumC22,sumCff,fsum,rdsq1,rdsq2; - int *ilist,*jlist,*numneigh,**firstneigh; - int *DRIP_neighs_i,*DRIP_neighs_j; - - evdwl = 0.0; - ev_init(eflag,vflag); - - double **x = atom->x; - double **f = atom->f; - int *type = atom->type; - tagint *tag = atom->tag; - int nlocal = atom->nlocal; - int newton_pair = force->newton_pair; - double dprodnorm1[3] = {0.0, 0.0, 0.0}; - double dprodnorm2[3] = {0.0, 0.0, 0.0}; - double fp1[3] = {0.0, 0.0, 0.0}; - double fp2[3] = {0.0, 0.0, 0.0}; - double fprod1[3] = {0.0, 0.0, 0.0}; - double fprod2[3] = {0.0, 0.0, 0.0}; - double fk[3] = {0.0, 0.0, 0.0}; - double fl[3] = {0.0, 0.0, 0.0}; - double delkj[3] = {0.0, 0.0, 0.0}; - double delli[3] = {0.0, 0.0, 0.0}; - - inum = list->inum; - ilist = list->ilist; - numneigh = list->numneigh; - firstneigh = list->firstneigh; - // Build full neighbor list - DRIP_neigh(); - // Calculate the normals - calc_normal(); - - // communicate the normal vector and its derivatives - comm->forward_comm_pair(this); - - // loop over neighbors of my atoms - for (ii = 0; ii < inum; ii++) { - i = ilist[ii]; - itag = tag[i]; - xtmp = x[i][0]; - ytmp = x[i][1]; - ztmp = x[i][2]; - itype = type[i]; - jlist = firstneigh[i]; - jnum = numneigh[i]; - - for (jj = 0; jj < jnum; jj++) { - j = jlist[jj]; - j &= NEIGHMASK; - jtype = type[j]; - jtag = tag[j]; - - // two-body interactions from full neighbor list, skip half of them - if (itag > jtag) { - if ((itag+jtag) % 2 == 0) continue; - } else if (itag < jtag) { - if ((itag+jtag) % 2 == 1) continue; - } else { - if (x[j][2] < ztmp) continue; - if (x[j][2] == ztmp && x[j][1] < ytmp) continue; - if (x[j][2] == ztmp && x[j][1] == ytmp && x[j][0] < xtmp) continue; - } - - delx = xtmp - x[j][0]; - dely = ytmp - x[j][1]; - delz = ztmp - x[j][2]; - rsq = delx*delx + dely*dely + delz*delz; - - // only include the interation between different layers - if (rsq < cutsq[itype][jtype] && atom->molecule[i] != atom->molecule[j]) { - - int iparam_ij = elem2param[map[itype]][map[jtype]]; - Param& p = params[iparam_ij]; - - r = sqrt(rsq); - r2inv = 1.0/rsq; - r6inv = r2inv*r2inv*r2inv; - r8inv = r2inv*r6inv; - // turn on/off taper function - if (tap_flag) { - Tap = calc_Tap(r,sqrt(cutsq[itype][jtype])); - dTap = calc_dTap(r,sqrt(cutsq[itype][jtype])); - } else {Tap = 1.0; dTap = 0.0;} - - // Calculate the transverse distance - // note that rho_ij does not equal to rho_ji except when normals are all along z - prodnorm1 = normal[i][0]*delx + normal[i][1]*dely + normal[i][2]*delz; - prodnorm2 = normal[j][0]*delx + normal[j][1]*dely + normal[j][2]*delz; - rhosq1 = rsq - prodnorm1*prodnorm1; // rho_ij - rhosq2 = rsq - prodnorm2*prodnorm2; // rho_ji - rdsq1 = rhosq1*p.delta2inv; // (rho_ij/delta)^2 - rdsq2 = rhosq2*p.delta2inv; // (rho_ji/delta)^2 - - // store exponents - exp0 = exp(-p.lambda*(r-p.z0)); - exp1 = exp(-rdsq1); - exp2 = exp(-rdsq2); - - sumC1 = p.C0 + p.C2*rdsq1 + p.C4*rdsq1*rdsq1; - sumC2 = p.C0 + p.C2*rdsq2 + p.C4*rdsq2*rdsq2; - sumC11 = (p.C2 + 2.0*p.C4*rdsq1)*p.delta2inv; - sumC22 = (p.C2 + 2.0*p.C4*rdsq2)*p.delta2inv; - frho1 = exp1*sumC1; - frho2 = exp2*sumC2; - sumCff = p.C + frho1 + frho2; - Vkc = -p.A*p.z06*r6inv + exp0*sumCff; - - // derivatives - fpair = -6.0*p.A*p.z06*r8inv + p.lambda*exp0/r*sumCff; - fpair1 = 2.0*exp0*exp1*(p.delta2inv*sumC1 - sumC11); - fpair2 = 2.0*exp0*exp2*(p.delta2inv*sumC2 - sumC22); - fsum = fpair + fpair1 + fpair2; - // derivatives of the product of rij and ni, the result is a vector - dprodnorm1[0] = dnormdri[0][0][i]*delx + dnormdri[1][0][i]*dely + dnormdri[2][0][i]*delz; - dprodnorm1[1] = dnormdri[0][1][i]*delx + dnormdri[1][1][i]*dely + dnormdri[2][1][i]*delz; - dprodnorm1[2] = dnormdri[0][2][i]*delx + dnormdri[1][2][i]*dely + dnormdri[2][2][i]*delz; - // derivatives of the product of rji and nj, the result is a vector - dprodnorm2[0] = dnormdri[0][0][j]*delx + dnormdri[1][0][j]*dely + dnormdri[2][0][j]*delz; - dprodnorm2[1] = dnormdri[0][1][j]*delx + dnormdri[1][1][j]*dely + dnormdri[2][1][j]*delz; - dprodnorm2[2] = dnormdri[0][2][j]*delx + dnormdri[1][2][j]*dely + dnormdri[2][2][j]*delz; - fp1[0] = prodnorm1*normal[i][0]*fpair1; - fp1[1] = prodnorm1*normal[i][1]*fpair1; - fp1[2] = prodnorm1*normal[i][2]*fpair1; - fp2[0] = prodnorm2*normal[j][0]*fpair2; - fp2[1] = prodnorm2*normal[j][1]*fpair2; - fp2[2] = prodnorm2*normal[j][2]*fpair2; - fprod1[0] = prodnorm1*dprodnorm1[0]*fpair1; - fprod1[1] = prodnorm1*dprodnorm1[1]*fpair1; - fprod1[2] = prodnorm1*dprodnorm1[2]*fpair1; - fprod2[0] = prodnorm2*dprodnorm2[0]*fpair2; - fprod2[1] = prodnorm2*dprodnorm2[1]*fpair2; - fprod2[2] = prodnorm2*dprodnorm2[2]*fpair2; - fkcx = (delx*fsum - fp1[0] - fp2[0])*Tap - Vkc*dTap*delx/r; - fkcy = (dely*fsum - fp1[1] - fp2[1])*Tap - Vkc*dTap*dely/r; - fkcz = (delz*fsum - fp1[2] - fp2[2])*Tap - Vkc*dTap*delz/r; - - f[i][0] += fkcx - fprod1[0]*Tap; - f[i][1] += fkcy - fprod1[1]*Tap; - f[i][2] += fkcz - fprod1[2]*Tap; - f[j][0] -= fkcx + fprod2[0]*Tap; - f[j][1] -= fkcy + fprod2[1]*Tap; - f[j][2] -= fkcz + fprod2[2]*Tap; - - // calculate the forces acted on the neighbors of atom i from atom j - DRIP_neighs_i = DRIP_firstneigh[i]; - for (kk = 0; kk < DRIP_numneigh[i]; kk++) { - k = DRIP_neighs_i[kk]; - if (k == i) continue; - // derivatives of the product of rij and ni respect to rk, k=0,1,2, where atom k is the neighbors of atom i - dprodnorm1[0] = dnormal[0][0][kk][i]*delx + dnormal[1][0][kk][i]*dely + dnormal[2][0][kk][i]*delz; - dprodnorm1[1] = dnormal[0][1][kk][i]*delx + dnormal[1][1][kk][i]*dely + dnormal[2][1][kk][i]*delz; - dprodnorm1[2] = dnormal[0][2][kk][i]*delx + dnormal[1][2][kk][i]*dely + dnormal[2][2][kk][i]*delz; - fk[0] = (-prodnorm1*dprodnorm1[0]*fpair1)*Tap; - fk[1] = (-prodnorm1*dprodnorm1[1]*fpair1)*Tap; - fk[2] = (-prodnorm1*dprodnorm1[2]*fpair1)*Tap; - f[k][0] += fk[0]; - f[k][1] += fk[1]; - f[k][2] += fk[2]; - delkj[0] = x[k][0] - x[j][0]; - delkj[1] = x[k][1] - x[j][1]; - delkj[2] = x[k][2] - x[j][2]; - if (evflag) ev_tally_xyz(k,j,nlocal,newton_pair,0.0,0.0,fk[0],fk[1],fk[2],delkj[0],delkj[1],delkj[2]); - } - - // calculate the forces acted on the neighbors of atom j from atom i - DRIP_neighs_j = DRIP_firstneigh[j]; - for (ll = 0; ll < DRIP_numneigh[j]; ll++) { - l = DRIP_neighs_j[ll]; - if (l == j) continue; - // derivatives of the product of rji and nj respect to rl, l=0,1,2, where atom l is the neighbors of atom j - dprodnorm2[0] = dnormal[0][0][ll][j]*delx + dnormal[1][0][ll][j]*dely + dnormal[2][0][ll][j]*delz; - dprodnorm2[1] = dnormal[0][1][ll][j]*delx + dnormal[1][1][ll][j]*dely + dnormal[2][1][ll][j]*delz; - dprodnorm2[2] = dnormal[0][2][ll][j]*delx + dnormal[1][2][ll][j]*dely + dnormal[2][2][ll][j]*delz; - fl[0] = (-prodnorm2*dprodnorm2[0]*fpair2)*Tap; - fl[1] = (-prodnorm2*dprodnorm2[1]*fpair2)*Tap; - fl[2] = (-prodnorm2*dprodnorm2[2]*fpair2)*Tap; - f[l][0] += fl[0]; - f[l][1] += fl[1]; - f[l][2] += fl[2]; - delli[0] = x[l][0] - x[i][0]; - delli[1] = x[l][1] - x[i][1]; - delli[2] = x[l][2] - x[i][2]; - if (evflag) ev_tally_xyz(l,i,nlocal,newton_pair,0.0,0.0,fl[0],fl[1],fl[2],delli[0],delli[1],delli[2]); - } - - if (eflag) { - if (tap_flag) evdwl = Tap*Vkc; - else evdwl = Vkc; - } - - if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair,evdwl,0,fkcx,fkcy,fkcz,delx,dely,delz); - } - } - } - if (vflag_fdotr) virial_fdotr_compute(); -} - -/* ---------------------------------------------------------------------- - Calculate the normals for each atom -------------------------------------------------------------------------- */ -void PairDRIP::calc_normal() -{ - int i,j,ii,jj,inum,jnum; - int cont,id,ip,m; - double nn,xtp,ytp,ztp,delx,dely,delz,nn2; - int *ilist,*jlist; - double pv12[3],pv31[3],pv23[3],n1[3],dni[3],dnn[3][3],vet[3][3],dpvdri[3][3]; - double dn1[3][3][3],dpv12[3][3][3],dpv23[3][3][3],dpv31[3][3][3]; - - double **x = atom->x; - - // grow normal array if necessary - - if (atom->nmax > nmax) { - memory->destroy(normal); - memory->destroy(dnormal); - memory->destroy(dnormdri); - nmax = atom->nmax; - memory->create(normal,nmax,3,"DRIP:normal"); - memory->create(dnormdri,3,3,nmax,"DRIP:dnormdri"); - memory->create(dnormal,3,3,3,nmax,"DRIP:dnormal"); - } - - inum = list->inum; - ilist = list->ilist; - //Calculate normals - for (ii = 0; ii < inum; ii++) { - i = ilist[ii]; - xtp = x[i][0]; - ytp = x[i][1]; - ztp = x[i][2]; - - // Initialize the arrays - for (id = 0; id < 3; id++){ - pv12[id] = 0.0; - pv31[id] = 0.0; - pv23[id] = 0.0; - n1[id] = 0.0; - dni[id] = 0.0; - normal[i][id] = 0.0; - for (ip = 0; ip < 3; ip++){ - vet[ip][id] = 0.0; - dnn[ip][id] = 0.0; - dpvdri[ip][id] = 0.0; - dnormdri[ip][id][i] = 0.0; - for (m = 0; m < 3; m++){ - dpv12[ip][id][m] = 0.0; - dpv31[ip][id][m] = 0.0; - dpv23[ip][id][m] = 0.0; - dn1[ip][id][m] = 0.0; - dnormal[ip][id][m][i] = 0.0; - } - } - } - - cont = 0; - jlist = DRIP_firstneigh[i]; - jnum = DRIP_numneigh[i]; - for (jj = 0; jj < jnum; jj++) { - j = jlist[jj]; - j &= NEIGHMASK; - - delx = x[j][0] - xtp; - dely = x[j][1] - ytp; - delz = x[j][2] - ztp; - vet[cont][0] = delx; - vet[cont][1] = dely; - vet[cont][2] = delz; - cont++; - } - - if (cont <= 1) { - normal[i][0] = 0.0; - normal[i][1] = 0.0; - normal[i][2] = 1.0; - // derivatives of normal vector is zero - for (id = 0; id < 3; id++){ - for (ip = 0; ip < 3; ip++){ - dnormdri[id][ip][i] = 0.0; - for (m = 0; m < 3; m++){ - dnormal[id][ip][m][i] = 0.0; - } - } - } - } - else if (cont == 2) { - // for the atoms at the edge who has only two neighbor atoms - pv12[0] = vet[0][1]*vet[1][2] - vet[1][1]*vet[0][2]; - pv12[1] = vet[0][2]*vet[1][0] - vet[1][2]*vet[0][0]; - pv12[2] = vet[0][0]*vet[1][1] - vet[1][0]*vet[0][1]; - dpvdri[0][0] = 0.0; - dpvdri[0][1] = vet[0][2]-vet[1][2]; - dpvdri[0][2] = vet[1][1]-vet[0][1]; - dpvdri[1][0] = vet[1][2]-vet[0][2]; - dpvdri[1][1] = 0.0; - dpvdri[1][2] = vet[0][0]-vet[1][0]; - dpvdri[2][0] = vet[0][1]-vet[1][1]; - dpvdri[2][1] = vet[1][0]-vet[0][0]; - dpvdri[2][2] = 0.0; - - // derivatives respect to the first neighbor, atom k - dpv12[0][0][0] = 0.0; - dpv12[0][1][0] = vet[1][2]; - dpv12[0][2][0] = -vet[1][1]; - dpv12[1][0][0] = -vet[1][2]; - dpv12[1][1][0] = 0.0; - dpv12[1][2][0] = vet[1][0]; - dpv12[2][0][0] = vet[1][1]; - dpv12[2][1][0] = -vet[1][0]; - dpv12[2][2][0] = 0.0; - - // derivatives respect to the second neighbor, atom l - dpv12[0][0][1] = 0.0; - dpv12[0][1][1] = -vet[0][2]; - dpv12[0][2][1] = vet[0][1]; - dpv12[1][0][1] = vet[0][2]; - dpv12[1][1][1] = 0.0; - dpv12[1][2][1] = -vet[0][0]; - dpv12[2][0][1] = -vet[0][1]; - dpv12[2][1][1] = vet[0][0]; - dpv12[2][2][1] = 0.0; - - // derivatives respect to the third neighbor, atom n - for (id = 0; id < 3; id++){ - for (ip = 0; ip < 3; ip++){ - dpv12[id][ip][2] = 0.0; - } - } - - n1[0] = pv12[0]; - n1[1] = pv12[1]; - n1[2] = pv12[2]; - // the magnitude of the normal vector - nn2 = n1[0]*n1[0] + n1[1]*n1[1] + n1[2]*n1[2]; - nn = sqrt(nn2); - if (nn == 0) error->one(FLERR,"The magnitude of the normal vector is zero"); - // the unit normal vector - normal[i][0] = n1[0]/nn; - normal[i][1] = n1[1]/nn; - normal[i][2] = n1[2]/nn; - // derivatives of nn, dnn:3x1 vector - dni[0] = (n1[0]*dpvdri[0][0] + n1[1]*dpvdri[1][0] + n1[2]*dpvdri[2][0])/nn; - dni[1] = (n1[0]*dpvdri[0][1] + n1[1]*dpvdri[1][1] + n1[2]*dpvdri[2][1])/nn; - dni[2] = (n1[0]*dpvdri[0][2] + n1[1]*dpvdri[1][2] + n1[2]*dpvdri[2][2])/nn; - // derivatives of unit vector ni respect to ri, the result is 3x3 matrix - for (id = 0; id < 3; id++){ - for (ip = 0; ip < 3; ip++){ - dnormdri[id][ip][i] = dpvdri[id][ip]/nn - n1[id]*dni[ip]/nn2; - } - } - - // derivatives of non-normalized normal vector, dn1:3x3x3 array - for (id = 0; id < 3; id++){ - for (ip = 0; ip < 3; ip++){ - for (m = 0; m < 3; m++){ - dn1[id][ip][m] = dpv12[id][ip][m]; - } - } - } - // derivatives of nn, dnn:3x3 vector - // dnn[id][m]: the derivative of nn respect to r[id][m], id,m=0,1,2 - // r[id][m]: the id's component of atom m - for (m = 0; m < 3; m++){ - for (id = 0; id < 3; id++){ - dnn[id][m] = (n1[0]*dn1[0][id][m] + n1[1]*dn1[1][id][m] + n1[2]*dn1[2][id][m])/nn; - } - } - // dnormal[id][ip][m][i]: the derivative of normal[id] respect to r[ip][m], id,ip=0,1,2 - // for atom m, which is a neighbor atom of atom i, m=0,jnum-1 - for (m = 0; m < 3; m++){ - for (id = 0; id < 3; id++){ - for (ip = 0; ip < 3; ip++){ - dnormal[id][ip][m][i] = dn1[id][ip][m]/nn - n1[id]*dnn[ip][m]/nn2; - } - } - } - } - - else if(cont == 3) { - // for the atoms at the edge who has only two neighbor atoms - pv12[0] = vet[0][1]*vet[1][2] - vet[1][1]*vet[0][2]; - pv12[1] = vet[0][2]*vet[1][0] - vet[1][2]*vet[0][0]; - pv12[2] = vet[0][0]*vet[1][1] - vet[1][0]*vet[0][1]; - // derivatives respect to the first neighbor, atom k - dpv12[0][0][0] = 0.0; - dpv12[0][1][0] = vet[1][2]; - dpv12[0][2][0] = -vet[1][1]; - dpv12[1][0][0] = -vet[1][2]; - dpv12[1][1][0] = 0.0; - dpv12[1][2][0] = vet[1][0]; - dpv12[2][0][0] = vet[1][1]; - dpv12[2][1][0] = -vet[1][0]; - dpv12[2][2][0] = 0.0; - // derivatives respect to the second neighbor, atom l - dpv12[0][0][1] = 0.0; - dpv12[0][1][1] = -vet[0][2]; - dpv12[0][2][1] = vet[0][1]; - dpv12[1][0][1] = vet[0][2]; - dpv12[1][1][1] = 0.0; - dpv12[1][2][1] = -vet[0][0]; - dpv12[2][0][1] = -vet[0][1]; - dpv12[2][1][1] = vet[0][0]; - dpv12[2][2][1] = 0.0; - - // derivatives respect to the third neighbor, atom n - for (id = 0; id < 3; id++){ - for (ip = 0; ip < 3; ip++){ - dpv12[id][ip][2] = 0.0; - } - } - - pv31[0] = vet[2][1]*vet[0][2] - vet[0][1]*vet[2][2]; - pv31[1] = vet[2][2]*vet[0][0] - vet[0][2]*vet[2][0]; - pv31[2] = vet[2][0]*vet[0][1] - vet[0][0]*vet[2][1]; - // derivatives respect to the first neighbor, atom k - dpv31[0][0][0] = 0.0; - dpv31[0][1][0] = -vet[2][2]; - dpv31[0][2][0] = vet[2][1]; - dpv31[1][0][0] = vet[2][2]; - dpv31[1][1][0] = 0.0; - dpv31[1][2][0] = -vet[2][0]; - dpv31[2][0][0] = -vet[2][1]; - dpv31[2][1][0] = vet[2][0]; - dpv31[2][2][0] = 0.0; - // derivatives respect to the third neighbor, atom n - dpv31[0][0][2] = 0.0; - dpv31[0][1][2] = vet[0][2]; - dpv31[0][2][2] = -vet[0][1]; - // derivatives of pv13[1] to rn - dpv31[1][0][2] = -vet[0][2]; - dpv31[1][1][2] = 0.0; - dpv31[1][2][2] = vet[0][0]; - // derivatives of pv13[2] to rn - dpv31[2][0][2] = vet[0][1]; - dpv31[2][1][2] = -vet[0][0]; - dpv31[2][2][2] = 0.0; - - // derivatives respect to the second neighbor, atom l - for (id = 0; id < 3; id++){ - for (ip = 0; ip < 3; ip++){ - dpv31[id][ip][1] = 0.0; - } - } - - pv23[0] = vet[1][1]*vet[2][2] - vet[2][1]*vet[1][2]; - pv23[1] = vet[1][2]*vet[2][0] - vet[2][2]*vet[1][0]; - pv23[2] = vet[1][0]*vet[2][1] - vet[2][0]*vet[1][1]; - // derivatives respect to the second neighbor, atom k - for (id = 0; id < 3; id++){ - for (ip = 0; ip < 3; ip++){ - dpv23[id][ip][0] = 0.0; - } - } - // derivatives respect to the second neighbor, atom l - dpv23[0][0][1] = 0.0; - dpv23[0][1][1] = vet[2][2]; - dpv23[0][2][1] = -vet[2][1]; - dpv23[1][0][1] = -vet[2][2]; - dpv23[1][1][1] = 0.0; - dpv23[1][2][1] = vet[2][0]; - dpv23[2][0][1] = vet[2][1]; - dpv23[2][1][1] = -vet[2][0]; - dpv23[2][2][1] = 0.0; - // derivatives respect to the third neighbor, atom n - dpv23[0][0][2] = 0.0; - dpv23[0][1][2] = -vet[1][2]; - dpv23[0][2][2] = vet[1][1]; - dpv23[1][0][2] = vet[1][2]; - dpv23[1][1][2] = 0.0; - dpv23[1][2][2] = -vet[1][0]; - dpv23[2][0][2] = -vet[1][1]; - dpv23[2][1][2] = vet[1][0]; - dpv23[2][2][2] = 0.0; - -//############################################################################################ - // average the normal vectors by using the 3 neighboring planes - n1[0] = (pv12[0] + pv31[0] + pv23[0])/cont; - n1[1] = (pv12[1] + pv31[1] + pv23[1])/cont; - n1[2] = (pv12[2] + pv31[2] + pv23[2])/cont; - // the magnitude of the normal vector - nn2 = n1[0]*n1[0] + n1[1]*n1[1] + n1[2]*n1[2]; - nn = sqrt(nn2); - if (nn == 0) error->one(FLERR,"The magnitude of the normal vector is zero"); - // the unit normal vector - normal[i][0] = n1[0]/nn; - normal[i][1] = n1[1]/nn; - normal[i][2] = n1[2]/nn; - - // for the central atoms, dnormdri is always zero - for (id = 0; id < 3; id++){ - for (ip = 0; ip < 3; ip++){ - dnormdri[id][ip][i] = 0.0; - } - } // end of derivatives of normals respect to atom i - - // derivatives of non-normalized normal vector, dn1:3x3x3 array - for (id = 0; id < 3; id++){ - for (ip = 0; ip < 3; ip++){ - for (m = 0; m < 3; m++){ - dn1[id][ip][m] = (dpv12[id][ip][m] + dpv23[id][ip][m] + dpv31[id][ip][m])/cont; - } - } - } - // derivatives of nn, dnn:3x3 vector - // dnn[id][m]: the derivative of nn respect to r[id][m], id,m=0,1,2 - // r[id][m]: the id's component of atom m - for (m = 0; m < 3; m++){ - for (id = 0; id < 3; id++){ - dnn[id][m] = (n1[0]*dn1[0][id][m] + n1[1]*dn1[1][id][m] + n1[2]*dn1[2][id][m])/nn; - } - } - // dnormal[id][ip][m][i]: the derivative of normal[id] respect to r[ip][m], id,ip=0,1,2 - // for atom m, which is a neighbor atom of atom i, m=0,jnum-1 - for (m = 0; m < 3; m++){ - for (id = 0; id < 3; id++){ - for (ip = 0; ip < 3; ip++){ - dnormal[id][ip][m][i] = dn1[id][ip][m]/nn - n1[id]*dnn[ip][m]/nn2; - } - } - } - } - else { - error->one(FLERR,"There are too many neighbors for calculating normals"); - } - } - -} - - -/* ---------------------------------------------------------------------- - create neighbor list from main neighbor list for calculating the normals -------------------------------------------------------------------------- */ - -void PairDRIP::DRIP_neigh() -{ - int i,j,ii,jj,n,allnum,jnum,itype,jtype; - double xtmp,ytmp,ztmp,delx,dely,delz,rsq; - int *ilist,*jlist,*numneigh,**firstneigh; - int *neighptr; - - double **x = atom->x; - int *type = atom->type; - - if (atom->nmax > maxlocal) { - maxlocal = atom->nmax; - memory->destroy(DRIP_numneigh); - memory->sfree(DRIP_firstneigh); - memory->create(DRIP_numneigh,maxlocal,"DRIP:numneigh"); - DRIP_firstneigh = (int **) memory->smalloc(maxlocal*sizeof(int *), - "DRIP:firstneigh"); - } - - allnum = list->inum + list->gnum; - ilist = list->ilist; - numneigh = list->numneigh; - firstneigh = list->firstneigh; - - // store all DRIP neighs of owned and ghost atoms - // scan full neighbor list of I - - ipage->reset(); - - for (ii = 0; ii < allnum; ii++) { - i = ilist[ii]; - - n = 0; - neighptr = ipage->vget(); - - xtmp = x[i][0]; - ytmp = x[i][1]; - ztmp = x[i][2]; - itype = map[type[i]]; - jlist = firstneigh[i]; - jnum = numneigh[i]; - - for (jj = 0; jj < jnum; jj++) { - j = jlist[jj]; - j &= NEIGHMASK; - jtype = map[type[j]]; - delx = xtmp - x[j][0]; - dely = ytmp - x[j][1]; - delz = ztmp - x[j][2]; - rsq = delx*delx + dely*dely + delz*delz; - - - int iparam_ij = elem2param[itype][jtype]; - double rcutsq = params[iparam_ij].rcutsq; - - if (rsq != 0 && rsq < rcutsq && atom->molecule[i] == atom->molecule[j]) { - neighptr[n++] = j; - } - } - - DRIP_firstneigh[i] = neighptr; - DRIP_numneigh[i] = n; - if (n > 3) error->one(FLERR,"There are too many neighbors for some atoms, please check your configuration"); - ipage->vgot(n); - if (ipage->status()) - error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); - } } /* ---------------------------------------------------------------------- @@ -1669,28 +379,29 @@ int PairDRIP::pack_forward_comm(int n, int *list, double *buf, int i,j,m,l,ip,id; m = 0; - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = normal[j][0]; - buf[m++] = normal[j][1]; - buf[m++] = normal[j][2]; - buf[m++] = dnormdri[0][0][j]; - buf[m++] = dnormdri[0][1][j]; - buf[m++] = dnormdri[0][2][j]; - buf[m++] = dnormdri[1][0][j]; - buf[m++] = dnormdri[1][1][j]; - buf[m++] = dnormdri[1][2][j]; - buf[m++] = dnormdri[2][0][j]; - buf[m++] = dnormdri[2][1][j]; - buf[m++] = dnormdri[2][2][j]; - for (l = 0; l < 3; l++){ - for (id = 0; id < 3; id++){ - for (ip = 0; ip < 3; ip++){ - buf[m++] = dnormal[id][ip][l][j]; - } - } - } - } +// for (i = 0; i < n; i++) { +// j = list[i]; +// buf[m++] = normal[j][0]; +// buf[m++] = normal[j][1]; +// buf[m++] = normal[j][2]; +// buf[m++] = dnormdri[0][0][j]; +// buf[m++] = dnormdri[0][1][j]; +// buf[m++] = dnormdri[0][2][j]; +// buf[m++] = dnormdri[1][0][j]; +// buf[m++] = dnormdri[1][1][j]; +// buf[m++] = dnormdri[1][2][j]; +// buf[m++] = dnormdri[2][0][j]; +// buf[m++] = dnormdri[2][1][j]; +// buf[m++] = dnormdri[2][2][j]; +// for (l = 0; l < 3; l++){ +// for (id = 0; id < 3; id++){ +// for (ip = 0; ip < 3; ip++){ +// buf[m++] = dnormal[id][ip][l][j]; +// } +// } +// } +// } + return m; } @@ -1700,29 +411,759 @@ void PairDRIP::unpack_forward_comm(int n, int first, double *buf) { int i,m,last,l,ip,id; - m = 0; - last = first + n; - for (i = first; i < last; i++) { - normal[i][0] = buf[m++]; - normal[i][1] = buf[m++]; - normal[i][2] = buf[m++]; - dnormdri[0][0][i] = buf[m++]; - dnormdri[0][1][i] = buf[m++]; - dnormdri[0][2][i] = buf[m++]; - dnormdri[1][0][i] = buf[m++]; - dnormdri[1][1][i] = buf[m++]; - dnormdri[1][2][i] = buf[m++]; - dnormdri[2][0][i] = buf[m++]; - dnormdri[2][1][i] = buf[m++]; - dnormdri[2][2][i] = buf[m++]; - for (l = 0; l < 3; l++){ - for (id = 0; id < 3; id++){ - for (ip = 0; ip < 3; ip++){ - dnormal[id][ip][l][i] = buf[m++]; - } +// m = 0; +// last = first + n; +// for (i = first; i < last; i++) { +// normal[i][0] = buf[m++]; +// normal[i][1] = buf[m++]; +// normal[i][2] = buf[m++]; +// dnormdri[0][0][i] = buf[m++]; +// dnormdri[0][1][i] = buf[m++]; +// dnormdri[0][2][i] = buf[m++]; +// dnormdri[1][0][i] = buf[m++]; +// dnormdri[1][1][i] = buf[m++]; +// dnormdri[1][2][i] = buf[m++]; +// dnormdri[2][0][i] = buf[m++]; +// dnormdri[2][1][i] = buf[m++]; +// dnormdri[2][2][i] = buf[m++]; +// for (l = 0; l < 3; l++){ +// for (id = 0; id < 3; id++){ +// for (ip = 0; ip < 3; ip++){ +// dnormal[id][ip][l][i] = buf[m++]; +// } +// } +// } +// } +// +} + + +/* ---------------------------------------------------------------------- */ + +void PairDRIP::compute(int eflag, int vflag) +{ + + int i,j,ii,jj,inum,jnum,itype,jtype,k,l,kk,ll; + tagint itag,jtag; + double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair,fpair1,fpair2, r, rsq; + int *ilist,*jlist,*numneigh,**firstneigh; + + int nbi1, nbi2, nbi3; + double ni[DIM]; + double dni_dri[DIM][DIM], dni_drnb1[DIM][DIM]; + double dni_drnb2[DIM][DIM], dni_drnb3[DIM][DIM]; + + + evdwl = 0.0; + ev_init(eflag,vflag); + + double **x = atom->x; + double **f = atom->f; + int *type = atom->type; + tagint *tag = atom->tag; + int nlocal = atom->nlocal; + int newton_pair = force->newton_pair; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + + // find nearest 3 neighbors of each atom + find_nearest3neigh(); + + //TODO what does this comm do? + // communicate the normal vector and its derivatives + comm->forward_comm_pair(this); + + // loop over neighbors of my atoms + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + itag = tag[i]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + itype = map[type[i]]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + + // normal and its derivatives w.r.t. atom i and its 3 nearest neighs + calc_normal(i, nbi1, nbi2, nbi3, ni, dni_dri,dni_drnb1, dni_drnb2, dni_drnb3); + + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + jtype = map[type[j]]; + jtag = tag[j]; + +// // two-body interactions from full neighbor list, skip half of them +// if (itag > jtag) { +// if ((itag+jtag) % 2 == 0) continue; +// } else if (itag < jtag) { +// if ((itag+jtag) % 2 == 1) continue; +// } else { +// if (x[j][2] < ztmp) continue; +// if (x[j][2] == ztmp && x[j][1] < ytmp) continue; +// if (x[j][2] == ztmp && x[j][1] == ytmp && x[j][0] < xtmp) continue; +// } + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + int iparam_ij = elem2param[itype][jtype]; + Param& p = params[iparam_ij]; + double rcutsq = p.rcutsq; + + + // only include the interation between different layers + if (rsq < rcutsq && atom->molecule[i] != atom->molecule[j]) { + + double rvec[DIM] = {delx, dely, delz}; + double phi_attr = calc_attractive(i,j,p, rsq, rvec); + double phi_repul = calc_repulsive(evflag, i, j, p, rsq, rvec, nbi1, nbi2, + nbi3, ni, dni_dri, dni_drnb1, dni_drnb2, dni_drnb3); + + + if (eflag) evdwl = HALF * (phi_repul + phi_attr); + + //if (evflag) ev_tally(i,j,nlocal,newton_pair, evdwl,0.0,fpair,delx,dely,delz); + + if (evflag) ev_tally(i,j,nlocal,newton_pair, evdwl,0.0,0,0,0,0); + + + + } + } //loop over jj + } // loop over ii + +} + + +/* ---------------------------------------------------------------------- */ + +double PairDRIP::calc_attractive(int const i, int const j, Param& p, + double const rsq, double const * rvec) +{ + + double **f = atom->f; + + double const z0 = p.z0; + double const A = p.A; + double const cutoff = p.rcut; + double const r = sqrt(rsq); + + double roz0_sq = rsq / (z0 * z0); + double dtp; + double tp = tap(r, cutoff, dtp); + double r6 = A / (roz0_sq * roz0_sq * roz0_sq); + double dr6 = -6 * r6 / r; + double phi = -r6 * tp; + + double fpair = HALF * (r6 * dtp + dr6 * tp); + f[i][0] += rvec[0] * fpair / r; + f[i][1] += rvec[1] * fpair / r; + f[i][2] += rvec[2] * fpair / r; + f[j][0] -= rvec[0] * fpair / r; + f[j][1] -= rvec[1] * fpair / r; + f[j][2] -= rvec[2] * fpair / r; + + return phi; +} + + +/* ---------------------------------------------------------------------- */ +double PairDRIP::calc_repulsive(int const evflag, int const i, int const j, + Param& p, double const rsq, double const * rvec, + int const nbi1, int const nbi2, int const nbi3, double const * ni, + V3 const * dni_dri, V3 const * dni_drnb1, V3 const * dni_drnb2, + V3 const * dni_drnb3) +{ + double **f = atom->f; + double r = sqrt(rsq); + + // params + double C0 = p.C0; + double C2 = p.C2; + double C4 = p.C4; + double C = p.C; + double delta = p.delta; + double lambda = p.lambda; + double z0 = p.z0; + double cutoff = p.rcut; + + // nearest 3 neighbors of atom j + int nbj1 = nearest3neigh[j][0]; + int nbj2 = nearest3neigh[j][1]; + int nbj3 = nearest3neigh[j][2]; + + V3 dgij_dri; + V3 dgij_drj; + V3 dgij_drk1; + V3 dgij_drk2; + V3 dgij_drk3; + V3 dgij_drl1; + V3 dgij_drl2; + V3 dgij_drl3; + + V3 drhosqij_dri; + V3 drhosqij_drj; + V3 drhosqij_drnb1; + V3 drhosqij_drnb2; + V3 drhosqij_drnb3; + + + // derivative of rhosq w.r.t coordinates of atoms i, j, and the nearests 3 + // neighs of i + get_drhosqij(rvec, ni, dni_dri, dni_drnb1, dni_drnb2, dni_drnb3, drhosqij_dri, + drhosqij_drj, drhosqij_drnb1, drhosqij_drnb2, drhosqij_drnb3); + + // transverse decay function f(rho) and its derivative w.r.t. rhosq + double rhosqij; + double dtdij; + double tdij = td(C0, C2, C4, delta, rvec, r, ni, rhosqij, dtdij); + + // dihedral angle function and its derivateives + double dgij_drhosq; + double gij = dihedral(i, j, p, rhosqij, dgij_drhosq, dgij_dri, dgij_drj, + dgij_drk1, dgij_drk2, dgij_drk3, dgij_drl1, dgij_drl2, dgij_drl3); + + double V2 = C + tdij + gij; + + // tap part + double dtp; + double tp = tap(r, cutoff, dtp); + + /* exponential part */ + double V1 = exp(-lambda * (r - z0)); + double dV1 = -V1 * lambda; + + double phi = tp * V1 * V2; + + for (int k = 0; k < DIM; k++) { + + // forces due to derivatives of tap and V1 + double tmp = -HALF * (dtp * V1 + tp * dV1) * V2 * rvec[k] / r; + f[i][k] += tmp; + f[j][k] -= tmp; + + // the following incldue the transverse decay part tdij and the dihedral part gij + // derivative of V2 contribute to atoms i, j + f[i][k] += HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_dri[k] + dgij_dri[k]); + f[j][k] += HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drj[k] + dgij_drj[k]); + + // derivative of V2 contribute to neighs of atom i + f[nbi1][k] += HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drnb1[k] + dgij_drk1[k]); + f[nbi2][k] += HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drnb2[k] + dgij_drk2[k]); + f[nbi3][k] += HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drnb3[k] + dgij_drk3[k]); + + // derivative of V2 contribute to neighs of atom j + f[nbj1][k] += HALF * tp * V1 * dgij_drl1[k]; + f[nbj2][k] += HALF * tp * V1 * dgij_drl2[k]; + f[nbj3][k] += HALF * tp * V1 * dgij_drl3[k]; + } + + return phi; +} + + + +/* ---------------------------------------------------------------------- */ + +void PairDRIP::find_nearest3neigh() +{ + + int i,j,ii,jj,n,allnum,jnum,itype,jtype; + double xtmp,ytmp,ztmp,delx,dely,delz,rsq; + int *ilist,*jlist,*numneigh,**firstneigh; + int *neighptr; + + double **x = atom->x; + int *type = atom->type; + + + allnum = list->inum + list->gnum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + memory->destroy(nearest3neigh); + memory->create(nearest3neigh, allnum, 3, "DRIP:nearest3neigh"); + + // store all DRIP neighs of owned and ghost atoms + // scan full neighbor list of I + + ipage->reset(); + + for (ii = 0; ii < allnum; ii++) { + i = ilist[ii]; + + n = 0; + neighptr = ipage->vget(); + + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + itype = map[type[i]]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + + // init nb1 to be the 1st nearest neigh, nb3 the 3rd nearest + int nb1 = -1; + int nb2 = -1; + int nb3 = -1; + double nb1_rsq = 1.1e10; + double nb2_rsq = 2.0e10; + double nb3_rsq = 3.0e10; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + jtype = map[type[j]]; + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + + int iparam_ij = elem2param[itype][jtype]; + double rcutsq = params[iparam_ij].rcutsq; + + if (rsq < rcutsq && atom->molecule[i] == atom->molecule[j]) { + + // find the 3 nearest neigh + if (rsq < nb1_rsq) { + nb3 = nb2; + nb2 = nb1; + nb1 = j; + nb3_rsq = nb2_rsq; + nb2_rsq = nb1_rsq; + nb1_rsq = rsq; + } + else if (rsq < nb2_rsq) { + nb3 = nb2; + nb2 = j; + nb3_rsq = nb2_rsq; + nb2_rsq = rsq; + } + else if (rsq < nb3_rsq) { + nb3 = j; + nb3_rsq = rsq; + } + + } + } // loop over jj + + // store neighbors to be used later to compute normal + if (nb1_rsq >= 1.0e10 || nb2_rsq >= 1.0e10 || nb3_rsq >= 1.0e10) { + error->one(FLERR,"No enough neighbors to construct normal."); + } else{ + nearest3neigh[i][0] = nb1; + nearest3neigh[i][1] = nb2; + nearest3neigh[i][2] = nb3; } + + } // loop over ii +} + + +/* ---------------------------------------------------------------------- */ + +void PairDRIP::calc_normal(int const i, int& k1, int& k2, int& k3, + double * const normal, V3 *const dn_dri, V3 *const dn_drk1, + V3 *const dn_drk2, V3 *const dn_drk3) +{ + + k1 = nearest3neigh[i][0]; + k2 = nearest3neigh[i][1]; + k3 = nearest3neigh[i][2]; + + // normal does not depend on i, setting to zero + for (int j = 0; j < DIM; j++) { + for (int k = 0; k < DIM; k++) { + dn_dri[j][k] = 0.0; + } + } + + // get normal and derives of normal w.r.t to its 3 nearest neighbors + double **x = atom->x; + deriv_cross(x[k1], x[k2], x[k3], normal, dn_drk1, dn_drk2, dn_drk3); +} + + +/* ---------------------------------------------------------------------- */ +void PairDRIP::get_drhosqij( double const* rij, double const* ni, + V3 const* dni_dri, V3 const* dni_drn1, + V3 const* dni_drn2, V3 const* dni_drn3, + double* const drhosq_dri, double* const drhosq_drj, + double* const drhosq_drn1, double* const drhosq_drn2, + double* const drhosq_drn3) +{ + int k; + double ni_dot_rij = 0; + double dni_dri_dot_rij[DIM]; + double dni_drn1_dot_rij[DIM]; + double dni_drn2_dot_rij[DIM]; + double dni_drn3_dot_rij[DIM]; + + ni_dot_rij = dot(ni, rij); + mat_dot_vec(dni_dri, rij, dni_dri_dot_rij); + mat_dot_vec(dni_drn1, rij, dni_drn1_dot_rij); + mat_dot_vec(dni_drn2, rij, dni_drn2_dot_rij); + mat_dot_vec(dni_drn3, rij, dni_drn3_dot_rij); + + for (k = 0; k < DIM; k++) { + drhosq_dri[k] = -2 * rij[k] - 2 * ni_dot_rij * (-ni[k] + dni_dri_dot_rij[k]); + drhosq_drj[k] = 2 * rij[k] - 2 * ni_dot_rij * ni[k]; + drhosq_drn1[k] = -2 * ni_dot_rij * dni_drn1_dot_rij[k]; + drhosq_drn2[k] = -2 * ni_dot_rij * dni_drn2_dot_rij[k]; + drhosq_drn3[k] = -2 * ni_dot_rij * dni_drn3_dot_rij[k]; } } + + /* ---------------------------------------------------------------------- */ + + +// derivartive of transverse decay function f(rho) w.r.t rho +double PairDRIP::td(double C0, double C2, double C4, double delta, + double const* const rvec, double r, + const double* const n, + double& rho_sq, double& dtd) +{ + double n_dot_r = dot(n, rvec); + + rho_sq = r * r - n_dot_r * n_dot_r; + + if (rho_sq < 0) { // in case n is [0, 0, 1] and rho_sq is negative due to numerical error + rho_sq = 0; + } + + double del_sq = delta * delta; + double rod_sq = rho_sq / del_sq; + double td = exp(-rod_sq) * (C0 + rod_sq * (C2 + rod_sq * C4)); + dtd = -td / del_sq + exp(-rod_sq) * (C2 + 2 * C4 * rod_sq) / del_sq; + + return td; +} + + +/* ---------------------------------------------------------------------- */ +// derivartive of dihedral angle func gij w.r.t rho, and atom positions +double PairDRIP::dihedral( + const int i, const int j, Param& p, double const rhosq, double& d_drhosq, + double* const d_dri, double* const d_drj, + double* const d_drk1, double* const d_drk2, double* const d_drk3, + double* const d_drl1, double* const d_drl2, double* const d_drl3) +{ + double **x = atom->x; + + // get parameter + double B = p.B; + double eta = p.eta; + double cut_rhosq = p.rhocutsq; + + // local vars + double cos_kl[3][3]; // cos_omega_k1ijl1, cos_omega_k1ijl2 ... + double d_dcos_kl[3][3]; // deriv of dihedral w.r.t to cos_omega_kijl + double dcos_kl[3][3][4][DIM]; // 4 indicates k, i, j, l, e.g. dcoskl[0][1][0] means + // dcos_omega_k1ijl2 / drk + + + // if larger than cutoff of rho, return 0 + if (rhosq >= cut_rhosq) { + d_drhosq = 0; + for (int dim = 0; dim < DIM; dim++) { + d_dri[dim] = 0; + d_drj[dim] = 0; + d_drk1[dim] = 0; + d_drk2[dim] = 0; + d_drk3[dim] = 0; + d_drl1[dim] = 0; + d_drl2[dim] = 0; + d_drl3[dim] = 0; + } + double dihe = 0.0; + return dihe; + } + // 3 neighs of atoms i and j + int k[3]; + int l[3]; + for (int m = 0; m < 3; m++) { + k[m] = nearest3neigh[i][m]; + l[m] = nearest3neigh[j][m]; + } + + // cos_omega_kijl and the derivatives w.r.t coordinates + for (int m = 0; m < 3; m++) { + for (int n = 0; n < 3; n++) { + cos_kl[m][n] = deriv_cos_omega( x[k[m]], x[i], x[j], x[l[n]], + dcos_kl[m][n][0], dcos_kl[m][n][1], dcos_kl[m][n][2], dcos_kl[m][n][3]); + } + } + + double epart1 = exp(-eta * cos_kl[0][0] * cos_kl[0][1] * cos_kl[0][2]); + double epart2 = exp(-eta * cos_kl[1][0] * cos_kl[1][1] * cos_kl[1][2]); + double epart3 = exp(-eta * cos_kl[2][0] * cos_kl[2][1] * cos_kl[2][2]); + double D2 = epart1 + epart2 + epart3; + + // cutoff function + double d_drhosq_tap; + double D0 = B * tap_rho(rhosq, cut_rhosq, d_drhosq_tap); + + // dihedral energy + double dihe = D0 * D2; + + // deriv of dihedral w.r.t rhosq + d_drhosq = B * d_drhosq_tap * D2; + + // deriv of dihedral w.r.t cos_omega_kijl + d_dcos_kl[0][0] = -D0 * epart1 * eta * cos_kl[0][1] * cos_kl[0][2]; + d_dcos_kl[0][1] = -D0 * epart1 * eta * cos_kl[0][0] * cos_kl[0][2]; + d_dcos_kl[0][2] = -D0 * epart1 * eta * cos_kl[0][0] * cos_kl[0][1]; + d_dcos_kl[1][0] = -D0 * epart2 * eta * cos_kl[1][1] * cos_kl[1][2]; + d_dcos_kl[1][1] = -D0 * epart2 * eta * cos_kl[1][0] * cos_kl[1][2]; + d_dcos_kl[1][2] = -D0 * epart2 * eta * cos_kl[1][0] * cos_kl[1][1]; + d_dcos_kl[2][0] = -D0 * epart3 * eta * cos_kl[2][1] * cos_kl[2][2]; + d_dcos_kl[2][1] = -D0 * epart3 * eta * cos_kl[2][0] * cos_kl[2][2]; + d_dcos_kl[2][2] = -D0 * epart3 * eta * cos_kl[2][0] * cos_kl[2][1]; + + // initialization to be zero and later add values + for (int dim = 0; dim < DIM; dim++) { + d_drk1[dim] = 0.; + d_drk2[dim] = 0.; + d_drk3[dim] = 0.; + d_dri[dim] = 0.; + d_drj[dim] = 0.; + d_drl1[dim] = 0.; + d_drl2[dim] = 0.; + d_drl3[dim] = 0.; + } + + for (int m = 0; m < 3; m++) { + for (int dim = 0; dim < 3; dim++) { + d_drk1[dim] += d_dcos_kl[0][m] * dcos_kl[0][m][0][dim]; + d_drk2[dim] += d_dcos_kl[1][m] * dcos_kl[1][m][0][dim]; + d_drk3[dim] += d_dcos_kl[2][m] * dcos_kl[2][m][0][dim]; + d_drl1[dim] += d_dcos_kl[m][0] * dcos_kl[m][0][3][dim]; + d_drl2[dim] += d_dcos_kl[m][1] * dcos_kl[m][1][3][dim]; + d_drl3[dim] += d_dcos_kl[m][2] * dcos_kl[m][2][3][dim]; + } + for (int n = 0; n < 3; n++) { + for (int dim = 0; dim < 3; dim++) { + d_dri[dim] += d_dcos_kl[m][n] * dcos_kl[m][n][1][dim]; + d_drj[dim] += d_dcos_kl[m][n] * dcos_kl[m][n][2][dim]; + } + } + } + + return dihe; +} + + +/* ---------------------------------------------------------------------- */ +// compute cos(omega_kijl) and the derivateives +double PairDRIP::deriv_cos_omega( double const* rk, double const* ri, + double const* rj, double const* rl, double* const dcos_drk, + double* const dcos_dri, double* const dcos_drj, double* const dcos_drl) +{ + double ejik[DIM]; + double eijl[DIM]; + double tmp1[DIM]; + double tmp2[DIM]; + double dejik_dri[DIM][DIM]; + double dejik_drj[DIM][DIM]; + double dejik_drk[DIM][DIM]; + double deijl_dri[DIM][DIM]; + double deijl_drj[DIM][DIM]; + double deijl_drl[DIM][DIM]; + + + // ejik and derivatives (Note the dejik_dri ... returned are actually the transpose) + deriv_cross(ri, rj, rk, ejik, dejik_dri, dejik_drj, dejik_drk); + + // flip sign because deriv_cross computes rij cross rik, here we need rji cross rik + for (int m = 0; m < DIM; m++) { + ejik[m] = -ejik[m]; + for (int n = 0; n < DIM; n++) { + dejik_dri[m][n] = -dejik_dri[m][n]; + dejik_drj[m][n] = -dejik_drj[m][n]; + dejik_drk[m][n] = -dejik_drk[m][n]; + } + } + + // eijl and derivatives + deriv_cross(rj, ri, rl, eijl, deijl_drj, deijl_dri, deijl_drl); + // flip sign + for (int m = 0; m < DIM; m++) { + eijl[m] = -eijl[m]; + for (int n = 0; n < DIM; n++) { + deijl_drj[m][n] = -deijl_drj[m][n]; + deijl_dri[m][n] = -deijl_dri[m][n]; + deijl_drl[m][n] = -deijl_drl[m][n]; + } + } + + // dcos_drk + mat_dot_vec(dejik_drk, eijl, dcos_drk); + // dcos_dri + mat_dot_vec(dejik_dri, eijl, tmp1); + mat_dot_vec(deijl_dri, ejik, tmp2); + for (int m = 0; m < DIM; m++) { + dcos_dri[m] = tmp1[m] + tmp2[m]; + } + // dcos_drj + mat_dot_vec(dejik_drj, eijl, tmp1); + mat_dot_vec(deijl_drj, ejik, tmp2); + for (int m = 0; m < DIM; m++) { + dcos_drj[m] = tmp1[m] + tmp2[m]; + } + // dcos drl + mat_dot_vec(deijl_drl, ejik, dcos_drl); + + // cos_oemga_kijl + double cos_omega = dot(ejik, eijl); + + return cos_omega; +} + + + + +/* ---------------------------------------------------------------------- */ +// tap cutoff function +double PairDRIP::tap(double r, double cutoff, double& dtap) +{ + double t; + double r_min = 0; + + if (r <= r_min) { + t = 1; + dtap = 0; + } + else { + double roc = (r - r_min) / (cutoff - r_min); + double roc_sq = roc * roc; + t = roc_sq * roc_sq * (-35.0 + 84.0 * roc + roc_sq * (-70.0 + 20.0 * roc)) + 1; + dtap = roc_sq * roc / (cutoff - r_min) + * (-140.0 + 420.0 * roc + roc_sq * (-420.0 + 140.0 * roc)); + } + + return t; +} + + +/* ---------------------------------------------------------------------- */ +// tap rho +double PairDRIP::tap_rho(double rhosq, double cut_rhosq, double& drhosq) +{ + double roc_sq; + double roc; + double t; + + roc_sq = rhosq / cut_rhosq; + roc = sqrt(roc_sq); + t = roc_sq * roc_sq * (-35.0 + 84.0 * roc + roc_sq * (-70.0 + 20.0 * roc)) + 1; + + // Note this dtap/drho_sq not dtap/drho + drhosq = roc_sq / cut_rhosq * (-70.0 + 210.0 * roc + roc_sq * (-210.0 + 70.0 * roc)); + + return t; +} + + +/* ---------------------------------------------------------------------- */ +// Compute the normalized cross product of two vector rkl, rkm, and the +// derivates w.r.t rk, rl, rm. +// NOTE, the dcross_drk, dcross_drl, and dcross_drm is actually the transpose +// of the actual one. + +void PairDRIP::deriv_cross( double const* rk, double const* rl, double const* rm, + double* const cross, V3 *const dcross_drk, + V3 *const dcross_drl, V3 *const dcross_drm) +{ + double x[DIM]; + double y[DIM]; + double p[DIM]; + double q; + double q_cubic; + double d_invq_d_x0; + double d_invq_d_x1; + double d_invq_d_x2; + double d_invq_d_y0; + double d_invq_d_y1; + double d_invq_d_y2; + + int i, j; + + + // get x = rkl and y = rkm + for (i = 0; i < DIM; i++) { + x[i] = rl[i] - rk[i]; + y[i] = rm[i] - rk[i]; + } + + // cross product + p[0] = x[1] * y[2] - x[2] * y[1]; + p[1] = x[2] * y[0] - x[0] * y[2]; + p[2] = x[0] * y[1] - x[1] * y[0]; + + q = sqrt(p[0] * p[0] + p[1] * p[1] + p[2] * p[2]); + + // normalized cross + cross[0] = p[0] / q; + cross[1] = p[1] / q; + cross[2] = p[2] / q; + + // compute derivatives + // derivative of inverse q (i.e. 1/q) w.r.t x and y + q_cubic = q * q * q; + d_invq_d_x0 = (+p[1] * y[2] - p[2] * y[1]) / q_cubic; + d_invq_d_x1 = (-p[0] * y[2] + p[2] * y[0]) / q_cubic; + d_invq_d_x2 = (p[0] * y[1] - p[1] * y[0]) / q_cubic; + d_invq_d_y0 = (-p[1] * x[2] + p[2] * x[1]) / q_cubic; + d_invq_d_y1 = (p[0] * x[2] - p[2] * x[0]) / q_cubic; + d_invq_d_y2 = (-p[0] * x[1] + p[1] * x[0]) / q_cubic; + + // dcross/drl transposed + dcross_drl[0][0] = p[0] * d_invq_d_x0; + dcross_drl[0][1] = -y[2] / q + p[1] * d_invq_d_x0; + dcross_drl[0][2] = y[1] / q + p[2] * d_invq_d_x0; + + dcross_drl[1][0] = y[2] / q + p[0] * d_invq_d_x1; + dcross_drl[1][1] = p[1] * d_invq_d_x1; + dcross_drl[1][2] = -y[0] / q + p[2] * d_invq_d_x1; + + dcross_drl[2][0] = -y[1] / q + p[0] * d_invq_d_x2; + dcross_drl[2][1] = y[0] / q + p[1] * d_invq_d_x2; + dcross_drl[2][2] = p[2] * d_invq_d_x2; + + // dcross/drm transposed + dcross_drm[0][0] = p[0] * d_invq_d_y0; + dcross_drm[0][1] = x[2] / q + p[1] * d_invq_d_y0; + dcross_drm[0][2] = -x[1] / q + p[2] * d_invq_d_y0; + + dcross_drm[1][0] = -x[2] / q + p[0] * d_invq_d_y1; + dcross_drm[1][1] = p[1] * d_invq_d_y1; + dcross_drm[1][2] = x[0] / q + p[2] * d_invq_d_y1; + + dcross_drm[2][0] = x[1] / q + p[0] * d_invq_d_y2; + dcross_drm[2][1] = -x[0] / q + p[1] * d_invq_d_y2; + dcross_drm[2][2] = p[2] * d_invq_d_y2; + + // dcross/drk transposed + for (i = 0; i < DIM; i++) { + for (j = 0; j < DIM; j++) { + dcross_drk[i][j] = -(dcross_drl[i][j] + dcross_drm[i][j]); + } + } + +} + + + diff --git a/src/USER-MISC/pair_drip.h b/src/USER-MISC/pair_drip.h index 6c014dd9f1..e7d892ab82 100644 --- a/src/USER-MISC/pair_drip.h +++ b/src/USER-MISC/pair_drip.h @@ -26,6 +26,10 @@ PairStyle(drip,PairDRIP) namespace LAMMPS_NS { +#define DIM 3 +typedef double V3[3]; + + class PairDRIP : public Pair { public: PairDRIP(class LAMMPS *); @@ -36,7 +40,6 @@ class PairDRIP : public Pair { void coeff(int, char **); double init_one(int, int); void init_style(); - void calc_normal(); int pack_forward_comm(int, int *, double *, int, int *); void unpack_forward_comm(int, int, double *); @@ -47,9 +50,6 @@ class PairDRIP : public Pair { int pgsize; // size of neighbor page int oneatom; // max # of neighbors for one atom MyPage *ipage; // neighbor list pages - int *DRIP_numneigh; // # of pair neighbors for each atom - int **DRIP_firstneigh; // ptr to 1st neighbor of each atom - int tap_flag; // flag to turn on/off taper function struct Param { @@ -58,70 +58,85 @@ class PairDRIP : public Pair { double rhocutsq, rcutsq; double delta2inv,z06; }; - Param *params; // parameter set for I-J interactions - char **elements; // names of unique elements - int **elem2param; // mapping from element pairs to parameters - int *map; // mapping from atom types to elements - int nelements; // # of unique elements - int nparams; // # of stored parameter sets - int maxparam; // max # of parameter sets - int nmax; // max # of atoms - - double cut_normal; - double **normal; - double ***dnormdri; - double ****dnormal; + Param *params; // parameter set for I-J interactions + char **elements; // names of unique elements + int **elem2param; // mapping from element pairs to parameters + int *map; // mapping from atom types to elements + int nelements; // # of unique elements + int nparams; // # of stored parameter sets + int maxparam; // max # of parameter sets + int nmax; // max # of atoms + int ** nearest3neigh; // nearest 3 neighbors of atoms void read_file( char * ); void allocate(); - void DRIP_neigh(); + + // DRIP specific functions + double calc_attractive(int const i, int const j, Param& p, + double const rsq, double const * rvec); + + double calc_repulsive(int const evflag, int const i, int const j, + Param& p, double const rsq, double const * rvec, + int const nbi1, int const nbi2, int const nbi3, double const * ni, + V3 const * dni_dri, V3 const * dni_drnb1, V3 const * dni_drnb2, + V3 const * dni_drnb3); - // PARAMS - int ** nearest3neigh; // nearest 3 neighbors of atoms + void find_nearest3neigh(); + + + void calc_normal(int const i, int& k1, int& k2, int& k3, + double * const normal, V3 *const dn_dri, V3 *const dn_drk1, + V3 *const dn_drk2, V3 *const dn_drk3); +void get_drhosqij( double const* rij, double const* ni, + V3 const* dni_dri, V3 const* dni_drn1, + V3 const* dni_drn2, V3 const* dni_drn3, + double* const drhosq_dri, double* const drhosq_drj, + double* const drhosq_drn1, double* const drhosq_drn2, + double* const drhosq_drn3); - /* ----Calculate the long-range cutoff term */ - inline double calc_Tap(double r_ij, double Rcut) { - double Tap,r; - double Tap_coeff[8] = {1.0,0.0,0.0,0.0,-35.0,84.0,-70.0,20.0}; - r = r_ij/Rcut; - if(r >= 1.0) {Tap = 0.0;} - else{ - Tap = Tap_coeff[7] * r + Tap_coeff[6]; - Tap = Tap * r + Tap_coeff[5]; - Tap = Tap * r + Tap_coeff[4]; - Tap = Tap * r + Tap_coeff[3]; - Tap = Tap * r + Tap_coeff[2]; - Tap = Tap * r + Tap_coeff[1]; - Tap = Tap * r + Tap_coeff[0]; - } + double td(double C0, double C2, double C4, double delta, + double const* const rvec, double r, + const double* const n, + double& rho_sq, double& dtd); - return(Tap); + double dihedral( + const int i, const int j, Param& p, double const rhosq, double& d_drhosq, + double* const d_dri, double* const d_drj, + double* const d_drk1, double* const d_drk2, double* const d_drk3, + double* const d_drl1, double* const d_drl2, double* const d_drl3); + + double deriv_cos_omega( double const* rk, double const* ri, + double const* rj, double const* rl, double* const dcos_drk, + double* const dcos_dri, double* const dcos_drj, double* const dcos_drl); + + double tap(double r, double cutoff, double& dtap); + + double tap_rho(double rhosq, double cut_rhosq, double& drhosq); + +void deriv_cross( double const* rk, double const* rl, double const* rm, + double* const cross, V3 *const dcross_drk, + V3 *const dcross_drl, V3 *const dcross_drm); + + + + inline double dot(double const* x, double const* y) { + return x[0] * y[0] + x[1] * y[1] + x[2] * y[2]; } - /* ----Calculate the derivatives of long-range cutoff term */ - inline double calc_dTap(double r_ij, double Rcut) { - double dTap,r; - double Tap_coeff[8] = {1.0,0.0,0.0,0.0,-35.0,84.0,-70.0,20.0}; - r = r_ij/Rcut; - if(r >= 1.0) {dTap = 0.0;} - else { - dTap = 7.0*Tap_coeff[7] * r + 6.0*Tap_coeff[6]; - dTap = dTap * r + 5.0*Tap_coeff[5]; - dTap = dTap * r + 4.0*Tap_coeff[4]; - dTap = dTap * r + 3.0*Tap_coeff[3]; - dTap = dTap * r + 2.0*Tap_coeff[2]; - dTap = dTap * r + Tap_coeff[1]; - dTap = dTap/Rcut; + inline void mat_dot_vec(V3 const* X, double const* y, double* const z) + { + for (int k = 0; k < 3; k++) { + z[k] = X[k][0] * y[0] + X[k][1] * y[1] + X[k][2] * y[2]; } - - return(dTap); } + + }; } From 82a87322ed8276b80b2b4b4ec39015adabc590a3 Mon Sep 17 00:00:00 2001 From: Mingjian Wen Date: Tue, 16 Apr 2019 16:54:17 -0500 Subject: [PATCH 06/24] Get the same forces as KIM implementation --- src/USER-MISC/pair_drip.cpp | 35 ++++++++++++++++------------------- 1 file changed, 16 insertions(+), 19 deletions(-) diff --git a/src/USER-MISC/pair_drip.cpp b/src/USER-MISC/pair_drip.cpp index dbc6b25fbd..3b84f5e9cd 100644 --- a/src/USER-MISC/pair_drip.cpp +++ b/src/USER-MISC/pair_drip.cpp @@ -510,9 +510,9 @@ void PairDRIP::compute(int eflag, int vflag) // if (x[j][2] == ztmp && x[j][1] == ytmp && x[j][0] < xtmp) continue; // } - delx = xtmp - x[j][0]; - dely = ytmp - x[j][1]; - delz = ztmp - x[j][2]; + delx = x[j][0] - xtmp; + dely = x[j][1] - ytmp; + delz = x[j][2] - ztmp; rsq = delx*delx + dely*dely + delz*delz; int iparam_ij = elem2param[itype][jtype]; Param& p = params[iparam_ij]; @@ -527,7 +527,6 @@ void PairDRIP::compute(int eflag, int vflag) double phi_repul = calc_repulsive(evflag, i, j, p, rsq, rvec, nbi1, nbi2, nbi3, ni, dni_dri, dni_drnb1, dni_drnb2, dni_drnb3); - if (eflag) evdwl = HALF * (phi_repul + phi_attr); //if (evflag) ev_tally(i,j,nlocal,newton_pair, evdwl,0.0,fpair,delx,dely,delz); @@ -535,8 +534,6 @@ void PairDRIP::compute(int eflag, int vflag) if (evflag) ev_tally(i,j,nlocal,newton_pair, evdwl,0.0,0,0,0,0); - - } } //loop over jj } // loop over ii @@ -564,7 +561,7 @@ double PairDRIP::calc_attractive(int const i, int const j, Param& p, double dr6 = -6 * r6 / r; double phi = -r6 * tp; - double fpair = HALF * (r6 * dtp + dr6 * tp); + double fpair = -HALF * (r6 * dtp + dr6 * tp); f[i][0] += rvec[0] * fpair / r; f[i][1] += rvec[1] * fpair / r; f[i][2] += rvec[2] * fpair / r; @@ -647,24 +644,24 @@ double PairDRIP::calc_repulsive(int const evflag, int const i, int const j, for (int k = 0; k < DIM; k++) { // forces due to derivatives of tap and V1 - double tmp = -HALF * (dtp * V1 + tp * dV1) * V2 * rvec[k] / r; + double tmp = HALF * (dtp * V1 + tp * dV1) * V2 * rvec[k] / r; f[i][k] += tmp; f[j][k] -= tmp; // the following incldue the transverse decay part tdij and the dihedral part gij // derivative of V2 contribute to atoms i, j - f[i][k] += HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_dri[k] + dgij_dri[k]); - f[j][k] += HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drj[k] + dgij_drj[k]); + f[i][k] -= HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_dri[k] + dgij_dri[k]); + f[j][k] -= HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drj[k] + dgij_drj[k]); // derivative of V2 contribute to neighs of atom i - f[nbi1][k] += HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drnb1[k] + dgij_drk1[k]); - f[nbi2][k] += HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drnb2[k] + dgij_drk2[k]); - f[nbi3][k] += HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drnb3[k] + dgij_drk3[k]); + f[nbi1][k] -= HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drnb1[k] + dgij_drk1[k]); + f[nbi2][k] -= HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drnb2[k] + dgij_drk2[k]); + f[nbi3][k] -= HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drnb3[k] + dgij_drk3[k]); // derivative of V2 contribute to neighs of atom j - f[nbj1][k] += HALF * tp * V1 * dgij_drl1[k]; - f[nbj2][k] += HALF * tp * V1 * dgij_drl2[k]; - f[nbj3][k] += HALF * tp * V1 * dgij_drl3[k]; + f[nbj1][k] -= HALF * tp * V1 * dgij_drl1[k]; + f[nbj2][k] -= HALF * tp * V1 * dgij_drl2[k]; + f[nbj3][k] -= HALF * tp * V1 * dgij_drl3[k]; } return phi; @@ -725,9 +722,9 @@ void PairDRIP::find_nearest3neigh() j = jlist[jj]; j &= NEIGHMASK; jtype = map[type[j]]; - delx = xtmp - x[j][0]; - dely = ytmp - x[j][1]; - delz = ztmp - x[j][2]; + delx = x[j][0] - xtmp; + dely = x[j][1] - ytmp; + delz = x[j][2] - ztmp; rsq = delx*delx + dely*dely + delz*delz; int iparam_ij = elem2param[itype][jtype]; From cb30414820ebb2cce6b1e975cec80a70178defc2 Mon Sep 17 00:00:00 2001 From: Mingjian Wen Date: Wed, 17 Apr 2019 10:05:05 -0500 Subject: [PATCH 07/24] Add contribution to virial and atom virial --- src/USER-MISC/pair_drip.cpp | 288 +++++++++++++++++++++++++----------- src/USER-MISC/pair_drip.h | 10 +- 2 files changed, 203 insertions(+), 95 deletions(-) diff --git a/src/USER-MISC/pair_drip.cpp b/src/USER-MISC/pair_drip.cpp index 3b84f5e9cd..f1894b6e97 100644 --- a/src/USER-MISC/pair_drip.cpp +++ b/src/USER-MISC/pair_drip.cpp @@ -65,8 +65,11 @@ PairDRIP::PairDRIP(LAMMPS *lmp) : Pair(lmp) nearest3neigh = NULL; + +//no_virial_fdotr_compute = 1; + // set comm size needed by this Pair - comm_forward = 39; + //comm_forward = 39; } /* ---------------------------------------------------------------------- */ @@ -108,6 +111,7 @@ void PairDRIP::init_style() neighbor->requests[irequest]->full = 1; neighbor->requests[irequest]->ghost = 1; + // TODO this can be deleted // local DRIP neighbor list // create pages if first time or if neighbor pgsize/oneatom has changed @@ -373,70 +377,70 @@ void PairDRIP::read_file(char *filename) /* ---------------------------------------------------------------------- */ -int PairDRIP::pack_forward_comm(int n, int *list, double *buf, - int /*pbc_flag*/, int * /*pbc*/) -{ - int i,j,m,l,ip,id; - - m = 0; -// for (i = 0; i < n; i++) { -// j = list[i]; -// buf[m++] = normal[j][0]; -// buf[m++] = normal[j][1]; -// buf[m++] = normal[j][2]; -// buf[m++] = dnormdri[0][0][j]; -// buf[m++] = dnormdri[0][1][j]; -// buf[m++] = dnormdri[0][2][j]; -// buf[m++] = dnormdri[1][0][j]; -// buf[m++] = dnormdri[1][1][j]; -// buf[m++] = dnormdri[1][2][j]; -// buf[m++] = dnormdri[2][0][j]; -// buf[m++] = dnormdri[2][1][j]; -// buf[m++] = dnormdri[2][2][j]; -// for (l = 0; l < 3; l++){ -// for (id = 0; id < 3; id++){ -// for (ip = 0; ip < 3; ip++){ -// buf[m++] = dnormal[id][ip][l][j]; -// } -// } -// } -// } - - return m; -} +//int PairDRIP::pack_forward_comm(int n, int *list, double *buf, +// int /*pbc_flag*/, int * /*pbc*/) +//{ +// int i,j,m,l,ip,id; +// +// m = 0; +//// for (i = 0; i < n; i++) { +//// j = list[i]; +//// buf[m++] = normal[j][0]; +//// buf[m++] = normal[j][1]; +//// buf[m++] = normal[j][2]; +//// buf[m++] = dnormdri[0][0][j]; +//// buf[m++] = dnormdri[0][1][j]; +//// buf[m++] = dnormdri[0][2][j]; +//// buf[m++] = dnormdri[1][0][j]; +//// buf[m++] = dnormdri[1][1][j]; +//// buf[m++] = dnormdri[1][2][j]; +//// buf[m++] = dnormdri[2][0][j]; +//// buf[m++] = dnormdri[2][1][j]; +//// buf[m++] = dnormdri[2][2][j]; +//// for (l = 0; l < 3; l++){ +//// for (id = 0; id < 3; id++){ +//// for (ip = 0; ip < 3; ip++){ +//// buf[m++] = dnormal[id][ip][l][j]; +//// } +//// } +//// } +//// } +// +// return m; +//} /* ---------------------------------------------------------------------- */ - -void PairDRIP::unpack_forward_comm(int n, int first, double *buf) -{ - int i,m,last,l,ip,id; - -// m = 0; -// last = first + n; -// for (i = first; i < last; i++) { -// normal[i][0] = buf[m++]; -// normal[i][1] = buf[m++]; -// normal[i][2] = buf[m++]; -// dnormdri[0][0][i] = buf[m++]; -// dnormdri[0][1][i] = buf[m++]; -// dnormdri[0][2][i] = buf[m++]; -// dnormdri[1][0][i] = buf[m++]; -// dnormdri[1][1][i] = buf[m++]; -// dnormdri[1][2][i] = buf[m++]; -// dnormdri[2][0][i] = buf[m++]; -// dnormdri[2][1][i] = buf[m++]; -// dnormdri[2][2][i] = buf[m++]; -// for (l = 0; l < 3; l++){ -// for (id = 0; id < 3; id++){ -// for (ip = 0; ip < 3; ip++){ -// dnormal[id][ip][l][i] = buf[m++]; -// } -// } -// } -// } // -} - +//void PairDRIP::unpack_forward_comm(int n, int first, double *buf) +//{ +// int i,m,last,l,ip,id; +// +//// m = 0; +//// last = first + n; +//// for (i = first; i < last; i++) { +//// normal[i][0] = buf[m++]; +//// normal[i][1] = buf[m++]; +//// normal[i][2] = buf[m++]; +//// dnormdri[0][0][i] = buf[m++]; +//// dnormdri[0][1][i] = buf[m++]; +//// dnormdri[0][2][i] = buf[m++]; +//// dnormdri[1][0][i] = buf[m++]; +//// dnormdri[1][1][i] = buf[m++]; +//// dnormdri[1][2][i] = buf[m++]; +//// dnormdri[2][0][i] = buf[m++]; +//// dnormdri[2][1][i] = buf[m++]; +//// dnormdri[2][2][i] = buf[m++]; +//// for (l = 0; l < 3; l++){ +//// for (id = 0; id < 3; id++){ +//// for (ip = 0; ip < 3; ip++){ +//// dnormal[id][ip][l][i] = buf[m++]; +//// } +//// } +//// } +//// } +//// +//} +// /* ---------------------------------------------------------------------- */ @@ -457,6 +461,9 @@ void PairDRIP::compute(int eflag, int vflag) evdwl = 0.0; ev_init(eflag,vflag); + // TODO + //vflag_global = 1; + double **x = atom->x; double **f = atom->f; int *type = atom->type; @@ -475,7 +482,7 @@ void PairDRIP::compute(int eflag, int vflag) //TODO what does this comm do? // communicate the normal vector and its derivatives - comm->forward_comm_pair(this); + // comm->forward_comm_pair(this); // loop over neighbors of my atoms for (ii = 0; ii < inum; ii++) { @@ -492,6 +499,7 @@ void PairDRIP::compute(int eflag, int vflag) // normal and its derivatives w.r.t. atom i and its 3 nearest neighs calc_normal(i, nbi1, nbi2, nbi3, ni, dni_dri,dni_drnb1, dni_drnb2, dni_drnb3); + double fi[DIM] = {0., 0., 0.}; for (jj = 0; jj < jnum; jj++) { j = jlist[jj]; @@ -522,10 +530,13 @@ void PairDRIP::compute(int eflag, int vflag) // only include the interation between different layers if (rsq < rcutsq && atom->molecule[i] != atom->molecule[j]) { + double fj[DIM] = {0., 0., 0.}; double rvec[DIM] = {delx, dely, delz}; - double phi_attr = calc_attractive(i,j,p, rsq, rvec); - double phi_repul = calc_repulsive(evflag, i, j, p, rsq, rvec, nbi1, nbi2, - nbi3, ni, dni_dri, dni_drnb1, dni_drnb2, dni_drnb3); + + double phi_attr = calc_attractive(i,j,p, rsq, rvec, fi, fj); + + double phi_repul = calc_repulsive(i, j, p, rsq, rvec, nbi1, nbi2, + nbi3, ni, dni_dri, dni_drnb1, dni_drnb2, dni_drnb3, fi, fj); if (eflag) evdwl = HALF * (phi_repul + phi_attr); @@ -534,21 +545,83 @@ void PairDRIP::compute(int eflag, int vflag) if (evflag) ev_tally(i,j,nlocal,newton_pair, evdwl,0.0,0,0,0,0); +// ev_tally_xyz(int i, int j, int nlocal, int newton_pair, +// double evdwl, double ecoul, +// double fx, double fy, double fz, +// double delx, double dely, double delz) + + +// void ev_tally_xyz_full(int i, double evdwl, double ecoul, +// double fx, double fy, double fz, +// double delx, double dely, double delz) + + f[j][0] += fj[0]; + f[j][1] += fj[1]; + f[j][2] += fj[2]; + + // *2 since v_tally has a 0.5 coeff + fj[0] *= 2; fj[1] *= 2; fj[2] *= 2; + if (vflag_atom) v_tally(j, fj, x[j]); + } } //loop over jj + + f[i][0] += fi[0]; + f[i][1] += fi[1]; + f[i][2] += fi[2]; + + // *2 since v_tally has a 0.5 coeff + fi[0] *= 2; fi[1] *= 2; fi[2] *= 2; + if (vflag_atom) v_tally(i, fi, x[i]); + } // loop over ii + +if (vflag_fdotr) + virial_fdotr_compute(); + + + + + +printf("@@@ evflags in compute\n"); +printf("@@@ eflag_either=%d\n", eflag_either); +printf("@@@ eflag_global=%d\n", eflag_global); +printf("@@@ eflag_atom=%d\n", eflag_atom); +printf("@@@ vflag_either=%d\n", vflag_either); +printf("@@@ vflag_global=%d\n", vflag_global); +printf("@@@ vflag_atom=%d\n", vflag_atom); +printf("@@@ vflag_fdotr=%d\n", vflag_fdotr); + + +printf("@@@@@@@@@@@@@@@@@@@@@@@ virial\n"); +printf("%f, %f, %f, %f, %f, %f\n", virial[0], virial[1], virial[2], virial[3], virial[4], virial[5]); +printf("@@@@@@@@@@@@@@@@@@@@@@@ virial fdotr\n"); +virial[0]= virial[1]= virial[2]= virial[3]= virial[4]= virial[5]=0.; +virial_fdotr_compute(); +printf("%f, %f, %f, %f, %f, %f\n", virial[0], virial[1], virial[2], virial[3], virial[4], virial[5]); + +printf("@@@@@@@@@@@@@@@@@@@@@@@ virial from atom virial\n"); + + int allnum = list->inum + list->gnum; + double v[6] = {0., 0., 0., 0., 0., 0.}; + for (int kk=0; kkf; - double const z0 = p.z0; double const A = p.A; double const cutoff = p.rcut; @@ -562,26 +635,26 @@ double PairDRIP::calc_attractive(int const i, int const j, Param& p, double phi = -r6 * tp; double fpair = -HALF * (r6 * dtp + dr6 * tp); - f[i][0] += rvec[0] * fpair / r; - f[i][1] += rvec[1] * fpair / r; - f[i][2] += rvec[2] * fpair / r; - f[j][0] -= rvec[0] * fpair / r; - f[j][1] -= rvec[1] * fpair / r; - f[j][2] -= rvec[2] * fpair / r; + fi[0] += rvec[0] * fpair / r; + fi[1] += rvec[1] * fpair / r; + fi[2] += rvec[2] * fpair / r; + fj[0] -= rvec[0] * fpair / r; + fj[1] -= rvec[1] * fpair / r; + fj[2] -= rvec[2] * fpair / r; return phi; } /* ---------------------------------------------------------------------- */ -double PairDRIP::calc_repulsive(int const evflag, int const i, int const j, +double PairDRIP::calc_repulsive(int const i, int const j, Param& p, double const rsq, double const * rvec, int const nbi1, int const nbi2, int const nbi3, double const * ni, V3 const * dni_dri, V3 const * dni_drnb1, V3 const * dni_drnb2, - V3 const * dni_drnb3) + V3 const * dni_drnb3, double * const fi, double * const fj) { double **f = atom->f; - double r = sqrt(rsq); + double **x = atom->x; // params double C0 = p.C0; @@ -598,6 +671,14 @@ double PairDRIP::calc_repulsive(int const evflag, int const i, int const j, int nbj2 = nearest3neigh[j][1]; int nbj3 = nearest3neigh[j][2]; + double r = sqrt(rsq); + + double fnbi1[DIM]; + double fnbi2[DIM]; + double fnbi3[DIM]; + double fnbj1[DIM]; + double fnbj2[DIM]; + double fnbj3[DIM]; V3 dgij_dri; V3 dgij_drj; V3 dgij_drk1; @@ -606,7 +687,6 @@ double PairDRIP::calc_repulsive(int const evflag, int const i, int const j, V3 dgij_drl1; V3 dgij_drl2; V3 dgij_drl3; - V3 drhosqij_dri; V3 drhosqij_drj; V3 drhosqij_drnb1; @@ -645,23 +725,51 @@ double PairDRIP::calc_repulsive(int const evflag, int const i, int const j, // forces due to derivatives of tap and V1 double tmp = HALF * (dtp * V1 + tp * dV1) * V2 * rvec[k] / r; - f[i][k] += tmp; - f[j][k] -= tmp; + fi[k] += tmp; + fj[k] -= tmp; // the following incldue the transverse decay part tdij and the dihedral part gij // derivative of V2 contribute to atoms i, j - f[i][k] -= HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_dri[k] + dgij_dri[k]); - f[j][k] -= HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drj[k] + dgij_drj[k]); + fi[k] -= HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_dri[k] + dgij_dri[k]); + fj[k] -= HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drj[k] + dgij_drj[k]); // derivative of V2 contribute to neighs of atom i - f[nbi1][k] -= HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drnb1[k] + dgij_drk1[k]); - f[nbi2][k] -= HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drnb2[k] + dgij_drk2[k]); - f[nbi3][k] -= HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drnb3[k] + dgij_drk3[k]); + fnbi1[k] =- HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drnb1[k] + dgij_drk1[k]); + fnbi2[k] =- HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drnb2[k] + dgij_drk2[k]); + fnbi3[k] =- HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drnb3[k] + dgij_drk3[k]); // derivative of V2 contribute to neighs of atom j - f[nbj1][k] -= HALF * tp * V1 * dgij_drl1[k]; - f[nbj2][k] -= HALF * tp * V1 * dgij_drl2[k]; - f[nbj3][k] -= HALF * tp * V1 * dgij_drl3[k]; + fnbj1[k] =- HALF * tp * V1 * dgij_drl1[k]; + fnbj2[k] =- HALF * tp * V1 * dgij_drl2[k]; + fnbj3[k] =- HALF * tp * V1 * dgij_drl3[k]; + } + + for (int k = 0; k < DIM; k++) { + f[nbi1][k] += fnbi1[k]; + f[nbi2][k] += fnbi2[k]; + f[nbi3][k] += fnbi3[k]; + f[nbj1][k] += fnbj1[k]; + f[nbj2][k] += fnbj2[k]; + f[nbj3][k] += fnbj3[k]; + } + + if (vflag_atom) { + + // *2 since v_tally has a 0.5 coeff + for (int k = 0; k < DIM; k++) { + fnbi1[k]*=2; + fnbi2[k]*=2; + fnbi3[k]*=2; + fnbj1[k]*=2; + fnbj2[k]*=2; + fnbj3[k]*=2; + } + v_tally(nbi1, fnbi1, x[nbi1]); + v_tally(nbi2, fnbi2, x[nbi2]); + v_tally(nbi3, fnbi3, x[nbi3]); + v_tally(nbj1, fnbj1, x[nbj1]); + v_tally(nbj2, fnbj2, x[nbj2]); + v_tally(nbj3, fnbj3, x[nbj3]); } return phi; diff --git a/src/USER-MISC/pair_drip.h b/src/USER-MISC/pair_drip.h index e7d892ab82..cfc54080a0 100644 --- a/src/USER-MISC/pair_drip.h +++ b/src/USER-MISC/pair_drip.h @@ -40,8 +40,8 @@ class PairDRIP : public Pair { void coeff(int, char **); double init_one(int, int); void init_style(); - int pack_forward_comm(int, int *, double *, int, int *); - void unpack_forward_comm(int, int, double *); +// int pack_forward_comm(int, int *, double *, int, int *); +// void unpack_forward_comm(int, int, double *); protected: double cutmax; // max cutoff for all species @@ -73,13 +73,13 @@ class PairDRIP : public Pair { // DRIP specific functions double calc_attractive(int const i, int const j, Param& p, - double const rsq, double const * rvec); + double const rsq, double const * rvec, double * const fi, double * const fj); - double calc_repulsive(int const evflag, int const i, int const j, + double calc_repulsive(int const i, int const j, Param& p, double const rsq, double const * rvec, int const nbi1, int const nbi2, int const nbi3, double const * ni, V3 const * dni_dri, V3 const * dni_drnb1, V3 const * dni_drnb2, - V3 const * dni_drnb3); + V3 const * dni_drnb3, double * const fi, double * const fj); void find_nearest3neigh(); From d6f3a955990fae1a09b20548cae6e1a0227601c2 Mon Sep 17 00:00:00 2001 From: Mingjian Wen Date: Wed, 17 Apr 2019 10:53:45 -0500 Subject: [PATCH 08/24] Remove unused variables and methods --- src/USER-MISC/pair_drip.cpp | 183 +++++------------------------------- src/USER-MISC/pair_drip.h | 40 ++++---- 2 files changed, 41 insertions(+), 182 deletions(-) diff --git a/src/USER-MISC/pair_drip.cpp b/src/USER-MISC/pair_drip.cpp index f1894b6e97..39c48eb56a 100644 --- a/src/USER-MISC/pair_drip.cpp +++ b/src/USER-MISC/pair_drip.cpp @@ -56,27 +56,21 @@ PairDRIP::PairDRIP(LAMMPS *lmp) : Pair(lmp) params = NULL; elem2param = NULL; map = NULL; - cutmax = 0.0; - nmax = 0; - maxlocal = 0; - ipage = NULL; - pgsize = oneatom = 0; + +//j nmax = 0; +//j maxlocal = 0; +//j ipage = NULL; +//j pgsize = oneatom = 0; nearest3neigh = NULL; - - -//no_virial_fdotr_compute = 1; - - // set comm size needed by this Pair - //comm_forward = 39; } /* ---------------------------------------------------------------------- */ PairDRIP::~PairDRIP() { - delete [] ipage; +// delete [] ipage; if (allocated) { memory->destroy(setflag); @@ -110,26 +104,6 @@ void PairDRIP::init_style() neighbor->requests[irequest]->half = 0; neighbor->requests[irequest]->full = 1; neighbor->requests[irequest]->ghost = 1; - - // TODO this can be deleted - // local DRIP neighbor list - // create pages if first time or if neighbor pgsize/oneatom has changed - - int create = 0; - if (ipage == NULL) create = 1; - if (pgsize != neighbor->pgsize) create = 1; - if (oneatom != neighbor->oneatom) create = 1; - - if (create) { - delete [] ipage; - pgsize = neighbor->pgsize; - oneatom = neighbor->oneatom; - - int nmypage= comm->nthreads; - ipage = new MyPage[nmypage]; - for (int i = 0; i < nmypage; i++) - ipage[i].init(oneatom,pgsize,PGDELTA); - } } /* ---------------------------------------------------------------------- @@ -377,73 +351,6 @@ void PairDRIP::read_file(char *filename) /* ---------------------------------------------------------------------- */ -//int PairDRIP::pack_forward_comm(int n, int *list, double *buf, -// int /*pbc_flag*/, int * /*pbc*/) -//{ -// int i,j,m,l,ip,id; -// -// m = 0; -//// for (i = 0; i < n; i++) { -//// j = list[i]; -//// buf[m++] = normal[j][0]; -//// buf[m++] = normal[j][1]; -//// buf[m++] = normal[j][2]; -//// buf[m++] = dnormdri[0][0][j]; -//// buf[m++] = dnormdri[0][1][j]; -//// buf[m++] = dnormdri[0][2][j]; -//// buf[m++] = dnormdri[1][0][j]; -//// buf[m++] = dnormdri[1][1][j]; -//// buf[m++] = dnormdri[1][2][j]; -//// buf[m++] = dnormdri[2][0][j]; -//// buf[m++] = dnormdri[2][1][j]; -//// buf[m++] = dnormdri[2][2][j]; -//// for (l = 0; l < 3; l++){ -//// for (id = 0; id < 3; id++){ -//// for (ip = 0; ip < 3; ip++){ -//// buf[m++] = dnormal[id][ip][l][j]; -//// } -//// } -//// } -//// } -// -// return m; -//} - -/* ---------------------------------------------------------------------- */ -// -//void PairDRIP::unpack_forward_comm(int n, int first, double *buf) -//{ -// int i,m,last,l,ip,id; -// -//// m = 0; -//// last = first + n; -//// for (i = first; i < last; i++) { -//// normal[i][0] = buf[m++]; -//// normal[i][1] = buf[m++]; -//// normal[i][2] = buf[m++]; -//// dnormdri[0][0][i] = buf[m++]; -//// dnormdri[0][1][i] = buf[m++]; -//// dnormdri[0][2][i] = buf[m++]; -//// dnormdri[1][0][i] = buf[m++]; -//// dnormdri[1][1][i] = buf[m++]; -//// dnormdri[1][2][i] = buf[m++]; -//// dnormdri[2][0][i] = buf[m++]; -//// dnormdri[2][1][i] = buf[m++]; -//// dnormdri[2][2][i] = buf[m++]; -//// for (l = 0; l < 3; l++){ -//// for (id = 0; id < 3; id++){ -//// for (ip = 0; ip < 3; ip++){ -//// dnormal[id][ip][l][i] = buf[m++]; -//// } -//// } -//// } -//// } -//// -//} -// - -/* ---------------------------------------------------------------------- */ - void PairDRIP::compute(int eflag, int vflag) { @@ -452,7 +359,6 @@ void PairDRIP::compute(int eflag, int vflag) double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair,fpair1,fpair2, r, rsq; int *ilist,*jlist,*numneigh,**firstneigh; - int nbi1, nbi2, nbi3; double ni[DIM]; double dni_dri[DIM][DIM], dni_drnb1[DIM][DIM]; double dni_drnb2[DIM][DIM], dni_drnb3[DIM][DIM]; @@ -461,9 +367,6 @@ void PairDRIP::compute(int eflag, int vflag) evdwl = 0.0; ev_init(eflag,vflag); - // TODO - //vflag_global = 1; - double **x = atom->x; double **f = atom->f; int *type = atom->type; @@ -476,14 +379,8 @@ void PairDRIP::compute(int eflag, int vflag) numneigh = list->numneigh; firstneigh = list->firstneigh; - - // find nearest 3 neighbors of each atom find_nearest3neigh(); - //TODO what does this comm do? - // communicate the normal vector and its derivatives - // comm->forward_comm_pair(this); - // loop over neighbors of my atoms for (ii = 0; ii < inum; ii++) { i = ilist[ii]; @@ -497,7 +394,7 @@ void PairDRIP::compute(int eflag, int vflag) // normal and its derivatives w.r.t. atom i and its 3 nearest neighs - calc_normal(i, nbi1, nbi2, nbi3, ni, dni_dri,dni_drnb1, dni_drnb2, dni_drnb3); + calc_normal(i, ni, dni_dri,dni_drnb1, dni_drnb2, dni_drnb3); double fi[DIM] = {0., 0., 0.}; @@ -507,17 +404,6 @@ void PairDRIP::compute(int eflag, int vflag) jtype = map[type[j]]; jtag = tag[j]; -// // two-body interactions from full neighbor list, skip half of them -// if (itag > jtag) { -// if ((itag+jtag) % 2 == 0) continue; -// } else if (itag < jtag) { -// if ((itag+jtag) % 2 == 1) continue; -// } else { -// if (x[j][2] < ztmp) continue; -// if (x[j][2] == ztmp && x[j][1] < ytmp) continue; -// if (x[j][2] == ztmp && x[j][1] == ytmp && x[j][0] < xtmp) continue; -// } - delx = x[j][0] - xtmp; dely = x[j][1] - ytmp; delz = x[j][2] - ztmp; @@ -535,26 +421,12 @@ void PairDRIP::compute(int eflag, int vflag) double phi_attr = calc_attractive(i,j,p, rsq, rvec, fi, fj); - double phi_repul = calc_repulsive(i, j, p, rsq, rvec, nbi1, nbi2, - nbi3, ni, dni_dri, dni_drnb1, dni_drnb2, dni_drnb3, fi, fj); + double phi_repul = calc_repulsive(i, j, p, rsq, rvec, + ni, dni_dri, dni_drnb1, dni_drnb2, dni_drnb3, fi, fj); if (eflag) evdwl = HALF * (phi_repul + phi_attr); - - //if (evflag) ev_tally(i,j,nlocal,newton_pair, evdwl,0.0,fpair,delx,dely,delz); - if (evflag) ev_tally(i,j,nlocal,newton_pair, evdwl,0.0,0,0,0,0); - -// ev_tally_xyz(int i, int j, int nlocal, int newton_pair, -// double evdwl, double ecoul, -// double fx, double fy, double fz, -// double delx, double dely, double delz) - - -// void ev_tally_xyz_full(int i, double evdwl, double ecoul, -// double fx, double fy, double fz, -// double delx, double dely, double delz) - f[j][0] += fj[0]; f[j][1] += fj[1]; f[j][2] += fj[2]; @@ -582,8 +454,6 @@ if (vflag_fdotr) - - printf("@@@ evflags in compute\n"); printf("@@@ eflag_either=%d\n", eflag_either); printf("@@@ eflag_global=%d\n", eflag_global); @@ -649,9 +519,9 @@ double PairDRIP::calc_attractive(int const i, int const j, Param& p, /* ---------------------------------------------------------------------- */ double PairDRIP::calc_repulsive(int const i, int const j, Param& p, double const rsq, double const * rvec, - int const nbi1, int const nbi2, int const nbi3, double const * ni, - V3 const * dni_dri, V3 const * dni_drnb1, V3 const * dni_drnb2, - V3 const * dni_drnb3, double * const fi, double * const fj) + double const * ni, V3 const * dni_dri, V3 const * dni_drnb1, + V3 const * dni_drnb2, V3 const * dni_drnb3, + double * const fi, double * const fj) { double **f = atom->f; double **x = atom->x; @@ -666,7 +536,10 @@ double PairDRIP::calc_repulsive(int const i, int const j, double z0 = p.z0; double cutoff = p.rcut; - // nearest 3 neighbors of atom j + // nearest 3 neighbors of atoms i and j + int nbi1 = nearest3neigh[i][0]; + int nbi2 = nearest3neigh[i][1]; + int nbi3 = nearest3neigh[i][2]; int nbj1 = nearest3neigh[j][0]; int nbj2 = nearest3neigh[j][1]; int nbj3 = nearest3neigh[j][2]; @@ -733,12 +606,12 @@ double PairDRIP::calc_repulsive(int const i, int const j, fi[k] -= HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_dri[k] + dgij_dri[k]); fj[k] -= HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drj[k] + dgij_drj[k]); - // derivative of V2 contribute to neighs of atom i + // derivative of V2 contribute to nearest 3 neighs of atom i fnbi1[k] =- HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drnb1[k] + dgij_drk1[k]); fnbi2[k] =- HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drnb2[k] + dgij_drk2[k]); fnbi3[k] =- HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drnb3[k] + dgij_drk3[k]); - // derivative of V2 contribute to neighs of atom j + // derivative of V2 contribute to nearest 3 neighs of atom j fnbj1[k] =- HALF * tp * V1 * dgij_drl1[k]; fnbj2[k] =- HALF * tp * V1 * dgij_drl2[k]; fnbj3[k] =- HALF * tp * V1 * dgij_drl3[k]; @@ -785,7 +658,7 @@ void PairDRIP::find_nearest3neigh() int i,j,ii,jj,n,allnum,jnum,itype,jtype; double xtmp,ytmp,ztmp,delx,dely,delz,rsq; int *ilist,*jlist,*numneigh,**firstneigh; - int *neighptr; + //int *neighptr; double **x = atom->x; int *type = atom->type; @@ -799,17 +672,10 @@ void PairDRIP::find_nearest3neigh() memory->destroy(nearest3neigh); memory->create(nearest3neigh, allnum, 3, "DRIP:nearest3neigh"); - // store all DRIP neighs of owned and ghost atoms - // scan full neighbor list of I - - ipage->reset(); - for (ii = 0; ii < allnum; ii++) { i = ilist[ii]; n = 0; - neighptr = ipage->vget(); - xtmp = x[i][0]; ytmp = x[i][1]; ztmp = x[i][2]; @@ -878,14 +744,13 @@ void PairDRIP::find_nearest3neigh() /* ---------------------------------------------------------------------- */ -void PairDRIP::calc_normal(int const i, int& k1, int& k2, int& k3, - double * const normal, V3 *const dn_dri, V3 *const dn_drk1, - V3 *const dn_drk2, V3 *const dn_drk3) +void PairDRIP::calc_normal(int const i, double * const normal, + V3 *const dn_dri, V3 *const dn_drk1, V3 *const dn_drk2, V3 *const dn_drk3) { - k1 = nearest3neigh[i][0]; - k2 = nearest3neigh[i][1]; - k3 = nearest3neigh[i][2]; + int k1 = nearest3neigh[i][0]; + int k2 = nearest3neigh[i][1]; + int k3 = nearest3neigh[i][2]; // normal does not depend on i, setting to zero for (int j = 0; j < DIM; j++) { diff --git a/src/USER-MISC/pair_drip.h b/src/USER-MISC/pair_drip.h index cfc54080a0..13f3391355 100644 --- a/src/USER-MISC/pair_drip.h +++ b/src/USER-MISC/pair_drip.h @@ -40,18 +40,8 @@ class PairDRIP : public Pair { void coeff(int, char **); double init_one(int, int); void init_style(); -// int pack_forward_comm(int, int *, double *, int, int *); -// void unpack_forward_comm(int, int, double *); protected: - double cutmax; // max cutoff for all species - int me; - int maxlocal; // size of numneigh, firstneigh arrays - int pgsize; // size of neighbor page - int oneatom; // max # of neighbors for one atom - MyPage *ipage; // neighbor list pages - - struct Param { int ielement,jelement; double C0,C2,C4,C,delta,lambda,A,z0,B,eta,rhocut,rcut; @@ -65,10 +55,10 @@ class PairDRIP : public Pair { int nelements; // # of unique elements int nparams; // # of stored parameter sets int maxparam; // max # of parameter sets - int nmax; // max # of atoms + double cutmax; // max cutoff for all species int ** nearest3neigh; // nearest 3 neighbors of atoms - void read_file( char * ); + void read_file(char * ); void allocate(); // DRIP specific functions @@ -77,17 +67,16 @@ class PairDRIP : public Pair { double calc_repulsive(int const i, int const j, Param& p, double const rsq, double const * rvec, - int const nbi1, int const nbi2, int const nbi3, double const * ni, - V3 const * dni_dri, V3 const * dni_drnb1, V3 const * dni_drnb2, - V3 const * dni_drnb3, double * const fi, double * const fj); + double const * ni, V3 const * dni_dri, + V3 const * dni_drnb1, V3 const * dni_drnb2, V3 const * dni_drnb3, + double * const fi, double * const fj); void find_nearest3neigh(); - void calc_normal(int const i, int& k1, int& k2, int& k3, - double * const normal, V3 *const dn_dri, V3 *const dn_drk1, - V3 *const dn_drk2, V3 *const dn_drk3); + void calc_normal(int const i, double * const normal, + V3 *const dn_dri, V3 *const dn_drk1, V3 *const dn_drk2, V3 *const dn_drk3); @@ -122,15 +111,13 @@ void deriv_cross( double const* rk, double const* rl, double const* rm, double* const cross, V3 *const dcross_drk, V3 *const dcross_drl, V3 *const dcross_drm); - - + // inline functions inline double dot(double const* x, double const* y) { return x[0] * y[0] + x[1] * y[1] + x[2] * y[2]; } - inline void mat_dot_vec(V3 const* X, double const* y, double* const z) - { + inline void mat_dot_vec(V3 const* X, double const* y, double* const z) { for (int k = 0; k < 3; k++) { z[k] = X[k][0] * y[0] + X[k][1] * y[1] + X[k][2] * y[2]; } @@ -161,5 +148,12 @@ 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: No enough neighbors to construct normal +Cannot find three neighbors within cutoff of the target atom. +Check the configuration. + + + + +*/ From 16bb8a1439fba129139061be0e7ebaf313c21bb5 Mon Sep 17 00:00:00 2001 From: Mingjian Wen Date: Wed, 17 Apr 2019 16:58:18 -0500 Subject: [PATCH 09/24] Clean up comments --- src/USER-MISC/pair_drip.cpp | 174 ++++++++++++------------------------ src/USER-MISC/pair_drip.h | 82 +++++++++-------- 2 files changed, 101 insertions(+), 155 deletions(-) diff --git a/src/USER-MISC/pair_drip.cpp b/src/USER-MISC/pair_drip.cpp index 39c48eb56a..11721f048e 100644 --- a/src/USER-MISC/pair_drip.cpp +++ b/src/USER-MISC/pair_drip.cpp @@ -41,49 +41,41 @@ using namespace LAMMPS_NS; #define MAXLINE 1024 #define DELTA 4 -#define PGDELTA 1 #define HALF 0.5 /* ---------------------------------------------------------------------- */ PairDRIP::PairDRIP(LAMMPS *lmp) : Pair(lmp) { - // initialize element to parameter maps single_enable = 0; - nelements = 0; - elements = NULL; - nparams = maxparam = 0; + restartinfo = 0; + params = NULL; + nearest3neigh = NULL; + elements = NULL; elem2param = NULL; map = NULL; + nelements = 0; cutmax = 0.0; - -//j nmax = 0; -//j maxlocal = 0; -//j ipage = NULL; -//j pgsize = oneatom = 0; - - nearest3neigh = NULL; } /* ---------------------------------------------------------------------- */ PairDRIP::~PairDRIP() { -// delete [] ipage; - if (allocated) { memory->destroy(setflag); memory->destroy(cutsq); + delete [] map; } - if (elements) + if (elements != NULL) { for (int i = 0; i < nelements; i++) delete [] elements[i]; - delete [] elements; + delete [] elements; + elements = NULL; + } memory->destroy(params); memory->destroy(elem2param); - if (allocated) delete [] map; - memory->destroy(nearest3neigh); } @@ -99,7 +91,6 @@ void PairDRIP::init_style() error->all(FLERR,"Pair style drip requires atom attribute molecule"); // need a full neighbor list, including neighbors of ghosts - int irequest = neighbor->request(this,instance_me); neighbor->requests[irequest]->half = 0; neighbor->requests[irequest]->full = 1; @@ -181,7 +172,6 @@ void PairDRIP::coeff(int narg, char **arg) } } - read_file(arg[2]); int count = 0; @@ -216,8 +206,8 @@ void PairDRIP::read_file(char *filename) int params_per_line = 14; char **words = new char*[params_per_line+1]; memory->sfree(params); - params = NULL; - nparams = maxparam = 0; + int nparams = 0; + int maxparam = 0; // open file on proc 0 @@ -326,9 +316,7 @@ void PairDRIP::read_file(char *filename) // set max cutoff if(params[nparams].rcut > cutmax) cutmax = params[nparams].rcut; - nparams++; - //if(nparams >= pow(atom->ntypes,3)) break; } memory->destroy(elem2param); @@ -353,18 +341,15 @@ void PairDRIP::read_file(char *filename) void PairDRIP::compute(int eflag, int vflag) { - int i,j,ii,jj,inum,jnum,itype,jtype,k,l,kk,ll; tagint itag,jtag; - double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair,fpair1,fpair2, r, rsq; + double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair,r,rsq; int *ilist,*jlist,*numneigh,**firstneigh; double ni[DIM]; double dni_dri[DIM][DIM], dni_drnb1[DIM][DIM]; double dni_drnb2[DIM][DIM], dni_drnb3[DIM][DIM]; - - evdwl = 0.0; ev_init(eflag,vflag); double **x = atom->x; @@ -381,7 +366,6 @@ void PairDRIP::compute(int eflag, int vflag) find_nearest3neigh(); - // loop over neighbors of my atoms for (ii = 0; ii < inum; ii++) { i = ilist[ii]; itag = tag[i]; @@ -392,8 +376,7 @@ void PairDRIP::compute(int eflag, int vflag) jlist = firstneigh[i]; jnum = numneigh[i]; - - // normal and its derivatives w.r.t. atom i and its 3 nearest neighs + // normal and its derivatives w.r.t. atom i and its 3 nearest neighbors calc_normal(i, ni, dni_dri,dni_drnb1, dni_drnb2, dni_drnb3); double fi[DIM] = {0., 0., 0.}; @@ -412,7 +395,6 @@ void PairDRIP::compute(int eflag, int vflag) Param& p = params[iparam_ij]; double rcutsq = p.rcutsq; - // only include the interation between different layers if (rsq < rcutsq && atom->molecule[i] != atom->molecule[j]) { @@ -425,13 +407,14 @@ void PairDRIP::compute(int eflag, int vflag) ni, dni_dri, dni_drnb1, dni_drnb2, dni_drnb3, fi, fj); if (eflag) evdwl = HALF * (phi_repul + phi_attr); + else evdwl = 0.0; if (evflag) ev_tally(i,j,nlocal,newton_pair, evdwl,0.0,0,0,0,0); f[j][0] += fj[0]; f[j][1] += fj[1]; f[j][2] += fj[2]; - // *2 since v_tally has a 0.5 coeff + // multiply 2 since v_tally has a 0.5 coeff fj[0] *= 2; fj[1] *= 2; fj[2] *= 2; if (vflag_atom) v_tally(j, fj, x[j]); @@ -442,7 +425,7 @@ void PairDRIP::compute(int eflag, int vflag) f[i][1] += fi[1]; f[i][2] += fi[2]; - // *2 since v_tally has a 0.5 coeff + // multiply 2 since v_tally has a 0.5 coeff fi[0] *= 2; fi[1] *= 2; fi[2] *= 2; if (vflag_atom) v_tally(i, fi, x[i]); @@ -452,45 +435,15 @@ void PairDRIP::compute(int eflag, int vflag) if (vflag_fdotr) virial_fdotr_compute(); - - -printf("@@@ evflags in compute\n"); -printf("@@@ eflag_either=%d\n", eflag_either); -printf("@@@ eflag_global=%d\n", eflag_global); -printf("@@@ eflag_atom=%d\n", eflag_atom); -printf("@@@ vflag_either=%d\n", vflag_either); -printf("@@@ vflag_global=%d\n", vflag_global); -printf("@@@ vflag_atom=%d\n", vflag_atom); -printf("@@@ vflag_fdotr=%d\n", vflag_fdotr); - - -printf("@@@@@@@@@@@@@@@@@@@@@@@ virial\n"); -printf("%f, %f, %f, %f, %f, %f\n", virial[0], virial[1], virial[2], virial[3], virial[4], virial[5]); -printf("@@@@@@@@@@@@@@@@@@@@@@@ virial fdotr\n"); -virial[0]= virial[1]= virial[2]= virial[3]= virial[4]= virial[5]=0.; -virial_fdotr_compute(); -printf("%f, %f, %f, %f, %f, %f\n", virial[0], virial[1], virial[2], virial[3], virial[4], virial[5]); - -printf("@@@@@@@@@@@@@@@@@@@@@@@ virial from atom virial\n"); - - int allnum = list->inum + list->gnum; - double v[6] = {0., 0., 0., 0., 0., 0.}; - for (int kk=0; kkf; double **x = atom->x; - // params double C0 = p.C0; double C2 = p.C2; double C4 = p.C4; @@ -544,8 +498,6 @@ double PairDRIP::calc_repulsive(int const i, int const j, int nbj2 = nearest3neigh[j][1]; int nbj3 = nearest3neigh[j][2]; - double r = sqrt(rsq); - double fnbi1[DIM]; double fnbi2[DIM]; double fnbi3[DIM]; @@ -566,9 +518,9 @@ double PairDRIP::calc_repulsive(int const i, int const j, V3 drhosqij_drnb2; V3 drhosqij_drnb3; + double r = sqrt(rsq); - // derivative of rhosq w.r.t coordinates of atoms i, j, and the nearests 3 - // neighs of i + // derivative of rhosq w.r.t. atoms i j and the nearests 3 neighs of i get_drhosqij(rvec, ni, dni_dri, dni_drnb1, dni_drnb2, dni_drnb3, drhosqij_dri, drhosqij_drj, drhosqij_drnb1, drhosqij_drnb2, drhosqij_drnb3); @@ -588,10 +540,11 @@ double PairDRIP::calc_repulsive(int const i, int const j, double dtp; double tp = tap(r, cutoff, dtp); - /* exponential part */ + // exponential part double V1 = exp(-lambda * (r - z0)); double dV1 = -V1 * lambda; + // total energy double phi = tp * V1 * V2; for (int k = 0; k < DIM; k++) { @@ -601,16 +554,15 @@ double PairDRIP::calc_repulsive(int const i, int const j, fi[k] += tmp; fj[k] -= tmp; - // the following incldue the transverse decay part tdij and the dihedral part gij + // contributions from the transverse decay part tdij and the dihedral part gij + // derivative of V2 contribute to atoms i, j fi[k] -= HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_dri[k] + dgij_dri[k]); fj[k] -= HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drj[k] + dgij_drj[k]); - // derivative of V2 contribute to nearest 3 neighs of atom i fnbi1[k] =- HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drnb1[k] + dgij_drk1[k]); fnbi2[k] =- HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drnb2[k] + dgij_drk2[k]); fnbi3[k] =- HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drnb3[k] + dgij_drk3[k]); - // derivative of V2 contribute to nearest 3 neighs of atom j fnbj1[k] =- HALF * tp * V1 * dgij_drl1[k]; fnbj2[k] =- HALF * tp * V1 * dgij_drl2[k]; @@ -627,8 +579,7 @@ double PairDRIP::calc_repulsive(int const i, int const j, } if (vflag_atom) { - - // *2 since v_tally has a 0.5 coeff + // multiply since v_tally has a 0.5 coeff for (int k = 0; k < DIM; k++) { fnbi1[k]*=2; fnbi2[k]*=2; @@ -649,16 +600,13 @@ double PairDRIP::calc_repulsive(int const i, int const j, } - /* ---------------------------------------------------------------------- */ void PairDRIP::find_nearest3neigh() { - int i,j,ii,jj,n,allnum,jnum,itype,jtype; double xtmp,ytmp,ztmp,delx,dely,delz,rsq; int *ilist,*jlist,*numneigh,**firstneigh; - //int *neighptr; double **x = atom->x; int *type = atom->type; @@ -683,12 +631,11 @@ void PairDRIP::find_nearest3neigh() jlist = firstneigh[i]; jnum = numneigh[i]; - // init nb1 to be the 1st nearest neigh, nb3 the 3rd nearest int nb1 = -1; int nb2 = -1; int nb3 = -1; - double nb1_rsq = 1.1e10; + double nb1_rsq = 1.0e10 + 1; double nb2_rsq = 2.0e10; double nb3_rsq = 3.0e10; @@ -741,13 +688,11 @@ void PairDRIP::find_nearest3neigh() } // loop over ii } - /* ---------------------------------------------------------------------- */ void PairDRIP::calc_normal(int const i, double * const normal, V3 *const dn_dri, V3 *const dn_drk1, V3 *const dn_drk2, V3 *const dn_drk3) { - int k1 = nearest3neigh[i][0]; int k2 = nearest3neigh[i][1]; int k3 = nearest3neigh[i][2]; @@ -764,9 +709,9 @@ void PairDRIP::calc_normal(int const i, double * const normal, deriv_cross(x[k1], x[k2], x[k3], normal, dn_drk1, dn_drk2, dn_drk3); } - /* ---------------------------------------------------------------------- */ -void PairDRIP::get_drhosqij( double const* rij, double const* ni, + +void PairDRIP::get_drhosqij(double const* rij, double const* ni, V3 const* dni_dri, V3 const* dni_drn1, V3 const* dni_drn2, V3 const* dni_drn3, double* const drhosq_dri, double* const drhosq_drj, @@ -795,12 +740,10 @@ void PairDRIP::get_drhosqij( double const* rij, double const* ni, } } +/* ---------------------------------------------------------------------- + derivartive of transverse decay function f(rho) w.r.t. rho +------------------------------------------------------------------------- */ - -/* ---------------------------------------------------------------------- */ - - -// derivartive of transverse decay function f(rho) w.r.t rho double PairDRIP::td(double C0, double C2, double C4, double delta, double const* const rvec, double r, const double* const n, @@ -810,7 +753,8 @@ double PairDRIP::td(double C0, double C2, double C4, double delta, rho_sq = r * r - n_dot_r * n_dot_r; - if (rho_sq < 0) { // in case n is [0, 0, 1] and rho_sq is negative due to numerical error + // in case n is [0, 0, 1] and rho_sq is negative due to numerical error + if (rho_sq < 0) { rho_sq = 0; } @@ -822,9 +766,10 @@ double PairDRIP::td(double C0, double C2, double C4, double delta, return td; } +/* ---------------------------------------------------------------------- + derivartive of dihedral angle func gij w.r.t rho, and atom positions +------------------------------------------------------------------------- */ -/* ---------------------------------------------------------------------- */ -// derivartive of dihedral angle func gij w.r.t rho, and atom positions double PairDRIP::dihedral( const int i, const int j, Param& p, double const rhosq, double& d_drhosq, double* const d_dri, double* const d_drj, @@ -935,9 +880,10 @@ double PairDRIP::dihedral( return dihe; } +/* ---------------------------------------------------------------------- + compute cos(omega_kijl) and the derivateives +------------------------------------------------------------------------- */ -/* ---------------------------------------------------------------------- */ -// compute cos(omega_kijl) and the derivateives double PairDRIP::deriv_cos_omega( double const* rk, double const* ri, double const* rj, double const* rl, double* const dcos_drk, double* const dcos_dri, double* const dcos_drj, double* const dcos_drl) @@ -954,10 +900,12 @@ double PairDRIP::deriv_cos_omega( double const* rk, double const* ri, double deijl_drl[DIM][DIM]; - // ejik and derivatives (Note the dejik_dri ... returned are actually the transpose) + // ejik and derivatives + // Note the returned dejik_dri ... are actually the transpose deriv_cross(ri, rj, rk, ejik, dejik_dri, dejik_drj, dejik_drk); - // flip sign because deriv_cross computes rij cross rik, here we need rji cross rik + // flip sign + // deriv_cross computes rij cross rik, here we need rji cross rik for (int m = 0; m < DIM; m++) { ejik[m] = -ejik[m]; for (int n = 0; n < DIM; n++) { @@ -1002,11 +950,8 @@ double PairDRIP::deriv_cos_omega( double const* rk, double const* ri, return cos_omega; } - - - /* ---------------------------------------------------------------------- */ -// tap cutoff function + double PairDRIP::tap(double r, double cutoff, double& dtap) { double t; @@ -1027,9 +972,8 @@ double PairDRIP::tap(double r, double cutoff, double& dtap) return t; } - /* ---------------------------------------------------------------------- */ -// tap rho + double PairDRIP::tap_rho(double rhosq, double cut_rhosq, double& drhosq) { double roc_sq; @@ -1047,11 +991,12 @@ double PairDRIP::tap_rho(double rhosq, double cut_rhosq, double& drhosq) } -/* ---------------------------------------------------------------------- */ -// Compute the normalized cross product of two vector rkl, rkm, and the -// derivates w.r.t rk, rl, rm. -// NOTE, the dcross_drk, dcross_drl, and dcross_drm is actually the transpose -// of the actual one. +/* ---------------------------------------------------------------------- + Compute the normalized cross product of two vector rkl, rkm, and the + derivates w.r.t rk, rl, rm. + NOTE, the returned dcross_drk, dcross_drl, and dcross_drm are actually the + transpose. +------------------------------------------------------------------------- */ void PairDRIP::deriv_cross( double const* rk, double const* rl, double const* rm, double* const cross, V3 *const dcross_drk, @@ -1134,6 +1079,3 @@ void PairDRIP::deriv_cross( double const* rk, double const* rl, double const* rm } } - - - diff --git a/src/USER-MISC/pair_drip.h b/src/USER-MISC/pair_drip.h index 13f3391355..c4a130d226 100644 --- a/src/USER-MISC/pair_drip.h +++ b/src/USER-MISC/pair_drip.h @@ -11,6 +11,17 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + Contributing author: Mingjian Wen (University of Minnesota) + e-mail: wenxx151@umn.edu + based on "pair_style kolmogorov/crespi/full" by Wengen Ouyang + + This implements the DRIP model as described in + M. Wen, S. Carr, S. Fang, E. Kaxiras, and E. B. Tadmor, Phys. Rev. B, 98, + 235404 (2018). +------------------------------------------------------------------------- */ + + #ifdef PAIR_CLASS PairStyle(drip,PairDRIP) @@ -46,70 +57,67 @@ class PairDRIP : public Pair { int ielement,jelement; double C0,C2,C4,C,delta,lambda,A,z0,B,eta,rhocut,rcut; double rhocutsq, rcutsq; - double delta2inv,z06; }; Param *params; // parameter set for I-J interactions + int ** nearest3neigh; // nearest 3 neighbors of atoms char **elements; // names of unique elements int **elem2param; // mapping from element pairs to parameters int *map; // mapping from atom types to elements int nelements; // # of unique elements - int nparams; // # of stored parameter sets - int maxparam; // max # of parameter sets double cutmax; // max cutoff for all species - int ** nearest3neigh; // nearest 3 neighbors of atoms void read_file(char * ); void allocate(); // DRIP specific functions - double calc_attractive(int const i, int const j, Param& p, - double const rsq, double const * rvec, double * const fi, double * const fj); + double calc_attractive(int const, int const, Param&, double const, + double const *, double * const, double * const); - double calc_repulsive(int const i, int const j, - Param& p, double const rsq, double const * rvec, - double const * ni, V3 const * dni_dri, - V3 const * dni_drnb1, V3 const * dni_drnb2, V3 const * dni_drnb3, - double * const fi, double * const fj); + double calc_repulsive(int const , int const , + Param& , double const , double const * , + double const * , V3 const * , + V3 const * , V3 const * , V3 const * , + double * const , double * const ); void find_nearest3neigh(); - void calc_normal(int const i, double * const normal, - V3 *const dn_dri, V3 *const dn_drk1, V3 *const dn_drk2, V3 *const dn_drk3); + void calc_normal(int const , double * const , + V3 *const , V3 *const , V3 *const , V3 *const ); -void get_drhosqij( double const* rij, double const* ni, - V3 const* dni_dri, V3 const* dni_drn1, - V3 const* dni_drn2, V3 const* dni_drn3, - double* const drhosq_dri, double* const drhosq_drj, - double* const drhosq_drn1, double* const drhosq_drn2, - double* const drhosq_drn3); +void get_drhosqij( double const* , double const* , + V3 const* , V3 const* , + V3 const* , V3 const* , + double* const , double* const , + double* const , double* const , + double* const ); - double td(double C0, double C2, double C4, double delta, - double const* const rvec, double r, - const double* const n, - double& rho_sq, double& dtd); + double td(double , double , double , double , + double const* const , double , + const double* const , + double& , double& ); double dihedral( - const int i, const int j, Param& p, double const rhosq, double& d_drhosq, - double* const d_dri, double* const d_drj, - double* const d_drk1, double* const d_drk2, double* const d_drk3, - double* const d_drl1, double* const d_drl2, double* const d_drl3); + const int , const int , Param& , double const , double& , + double* const , double* const , + double* const , double* const , double* const , + double* const , double* const , double* const ); - double deriv_cos_omega( double const* rk, double const* ri, - double const* rj, double const* rl, double* const dcos_drk, - double* const dcos_dri, double* const dcos_drj, double* const dcos_drl); + double deriv_cos_omega( double const* , double const* , + double const* , double const* , double* const , + double* const , double* const , double* const ); - double tap(double r, double cutoff, double& dtap); + double tap(double , double , double& ); - double tap_rho(double rhosq, double cut_rhosq, double& drhosq); + double tap_rho(double , double , double& ); -void deriv_cross( double const* rk, double const* rl, double const* rm, - double* const cross, V3 *const dcross_drk, - V3 *const dcross_drl, V3 *const dcross_drm); +void deriv_cross( double const* , double const* , double const* , + double* const , V3 *const , + V3 *const , V3 *const ); // inline functions inline double dot(double const* x, double const* y) { @@ -123,7 +131,6 @@ void deriv_cross( double const* rk, double const* rl, double const* rm, } } - }; } @@ -153,7 +160,4 @@ E: No enough neighbors to construct normal Cannot find three neighbors within cutoff of the target atom. Check the configuration. - - - */ From f27ed871f9a39333f544bc3c52cb086e2464547b Mon Sep 17 00:00:00 2001 From: Mingjian Wen Date: Wed, 17 Apr 2019 18:11:31 -0500 Subject: [PATCH 10/24] Uncrustify code --- src/USER-MISC/pair_drip.cpp | 115 +++++++++++++++++------------------- src/USER-MISC/pair_drip.h | 88 ++++++++++++--------------- 2 files changed, 90 insertions(+), 113 deletions(-) diff --git a/src/USER-MISC/pair_drip.cpp b/src/USER-MISC/pair_drip.cpp index 11721f048e..e7b20e96a7 100644 --- a/src/USER-MISC/pair_drip.cpp +++ b/src/USER-MISC/pair_drip.cpp @@ -438,12 +438,11 @@ if (vflag_fdotr) } /* ---------------------------------------------------------------------- - Attractive part, i.e. the r^(-6) part + Attractive part, i.e. the r^(-6) part ------------------------------------------------------------------------- */ double PairDRIP::calc_attractive(int const i, int const j, Param& p, - double const rsq, double const * rvec, - double * const fi, double * const fj) + double const rsq, double const *rvec, double *const fi, double *const fj) { double const z0 = p.z0; double const A = p.A; @@ -458,6 +457,7 @@ double PairDRIP::calc_attractive(int const i, int const j, Param& p, double phi = -r6 * tp; double fpair = -HALF * (r6 * dtp + dr6 * tp); + fi[0] += rvec[0] * fpair / r; fi[1] += rvec[1] * fpair / r; fi[2] += rvec[2] * fpair / r; @@ -469,14 +469,13 @@ double PairDRIP::calc_attractive(int const i, int const j, Param& p, } /* ---------------------------------------------------------------------- - Repulsive part that depends on transverse distance and dihedral angle + Repulsive part that depends on transverse distance and dihedral angle ------------------------------------------------------------------------- */ -double PairDRIP::calc_repulsive(int const i, int const j, - Param& p, double const rsq, double const * rvec, - double const * ni, V3 const * dni_dri, V3 const * dni_drnb1, - V3 const * dni_drnb2, V3 const * dni_drnb3, - double * const fi, double * const fj) +double PairDRIP::calc_repulsive(int const i, int const j, Param& p, + double const rsq, double const *rvec, double const *ni, + V3 const *dni_dri, V3 const *dni_drnb1, V3 const *dni_drnb2, + V3 const *dni_drnb3, double *const fi, double *const fj) { double **f = atom->f; double **x = atom->x; @@ -548,7 +547,6 @@ double PairDRIP::calc_repulsive(int const i, int const j, double phi = tp * V1 * V2; for (int k = 0; k < DIM; k++) { - // forces due to derivatives of tap and V1 double tmp = HALF * (dtp * V1 + tp * dV1) * V2 * rvec[k] / r; fi[k] += tmp; @@ -560,13 +558,13 @@ double PairDRIP::calc_repulsive(int const i, int const j, fi[k] -= HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_dri[k] + dgij_dri[k]); fj[k] -= HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drj[k] + dgij_drj[k]); // derivative of V2 contribute to nearest 3 neighs of atom i - fnbi1[k] =- HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drnb1[k] + dgij_drk1[k]); - fnbi2[k] =- HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drnb2[k] + dgij_drk2[k]); - fnbi3[k] =- HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drnb3[k] + dgij_drk3[k]); + fnbi1[k] = -HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drnb1[k] + dgij_drk1[k]); + fnbi2[k] = -HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drnb2[k] + dgij_drk2[k]); + fnbi3[k] = -HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drnb3[k] + dgij_drk3[k]); // derivative of V2 contribute to nearest 3 neighs of atom j - fnbj1[k] =- HALF * tp * V1 * dgij_drl1[k]; - fnbj2[k] =- HALF * tp * V1 * dgij_drl2[k]; - fnbj3[k] =- HALF * tp * V1 * dgij_drl3[k]; + fnbj1[k] = -HALF * tp * V1 * dgij_drl1[k]; + fnbj2[k] = -HALF * tp * V1 * dgij_drl2[k]; + fnbj3[k] = -HALF * tp * V1 * dgij_drl3[k]; } for (int k = 0; k < DIM; k++) { @@ -581,12 +579,12 @@ double PairDRIP::calc_repulsive(int const i, int const j, if (vflag_atom) { // multiply since v_tally has a 0.5 coeff for (int k = 0; k < DIM; k++) { - fnbi1[k]*=2; - fnbi2[k]*=2; - fnbi3[k]*=2; - fnbj1[k]*=2; - fnbj2[k]*=2; - fnbj3[k]*=2; + fnbi1[k] *= 2; + fnbi2[k] *= 2; + fnbi3[k] *= 2; + fnbj1[k] *= 2; + fnbj2[k] *= 2; + fnbj3[k] *= 2; } v_tally(nbi1, fnbi1, x[nbi1]); v_tally(nbi2, fnbi2, x[nbi2]); @@ -599,14 +597,13 @@ double PairDRIP::calc_repulsive(int const i, int const j, return phi; } - /* ---------------------------------------------------------------------- */ void PairDRIP::find_nearest3neigh() { - int i,j,ii,jj,n,allnum,jnum,itype,jtype; - double xtmp,ytmp,ztmp,delx,dely,delz,rsq; - int *ilist,*jlist,*numneigh,**firstneigh; + int i, j, ii, jj, n, allnum, jnum, itype, jtype; + double xtmp, ytmp, ztmp, delx, dely, delz, rsq; + int *ilist, *jlist, *numneigh, **firstneigh; double **x = atom->x; int *type = atom->type; @@ -646,13 +643,12 @@ void PairDRIP::find_nearest3neigh() delx = x[j][0] - xtmp; dely = x[j][1] - ytmp; delz = x[j][2] - ztmp; - rsq = delx*delx + dely*dely + delz*delz; + rsq = delx * delx + dely * dely + delz * delz; int iparam_ij = elem2param[itype][jtype]; double rcutsq = params[iparam_ij].rcutsq; if (rsq < rcutsq && atom->molecule[i] == atom->molecule[j]) { - // find the 3 nearest neigh if (rsq < nb1_rsq) { nb3 = nb2; @@ -678,20 +674,20 @@ void PairDRIP::find_nearest3neigh() // store neighbors to be used later to compute normal if (nb1_rsq >= 1.0e10 || nb2_rsq >= 1.0e10 || nb3_rsq >= 1.0e10) { - error->one(FLERR,"No enough neighbors to construct normal."); - } else{ + error->one(FLERR, "No enough neighbors to construct normal."); + } + else{ nearest3neigh[i][0] = nb1; nearest3neigh[i][1] = nb2; nearest3neigh[i][2] = nb3; } - } // loop over ii } /* ---------------------------------------------------------------------- */ -void PairDRIP::calc_normal(int const i, double * const normal, - V3 *const dn_dri, V3 *const dn_drk1, V3 *const dn_drk2, V3 *const dn_drk3) +void PairDRIP::calc_normal(int const i, double *const normal, + V3 *const dn_dri, V3 *const dn_drk1, V3 *const dn_drk2, V3 *const dn_drk3) { int k1 = nearest3neigh[i][0]; int k2 = nearest3neigh[i][1]; @@ -711,12 +707,10 @@ void PairDRIP::calc_normal(int const i, double * const normal, /* ---------------------------------------------------------------------- */ -void PairDRIP::get_drhosqij(double const* rij, double const* ni, - V3 const* dni_dri, V3 const* dni_drn1, - V3 const* dni_drn2, V3 const* dni_drn3, - double* const drhosq_dri, double* const drhosq_drj, - double* const drhosq_drn1, double* const drhosq_drn2, - double* const drhosq_drn3) +void PairDRIP::get_drhosqij(double const *rij, double const *ni, + V3 const *dni_dri, V3 const *dni_drn1, V3 const *dni_drn2, V3 const *dni_drn3, + double *const drhosq_dri, double *const drhosq_drj, double *const drhosq_drn1, + double *const drhosq_drn2, double *const drhosq_drn3) { int k; double ni_dot_rij = 0; @@ -741,12 +735,11 @@ void PairDRIP::get_drhosqij(double const* rij, double const* ni, } /* ---------------------------------------------------------------------- - derivartive of transverse decay function f(rho) w.r.t. rho + derivartive of transverse decay function f(rho) w.r.t. rho ------------------------------------------------------------------------- */ double PairDRIP::td(double C0, double C2, double C4, double delta, - double const* const rvec, double r, - const double* const n, + double const *const rvec, double r, const double *const n, double& rho_sq, double& dtd) { double n_dot_r = dot(n, rvec); @@ -767,14 +760,14 @@ double PairDRIP::td(double C0, double C2, double C4, double delta, } /* ---------------------------------------------------------------------- - derivartive of dihedral angle func gij w.r.t rho, and atom positions + derivartive of dihedral angle func gij w.r.t rho, and atom positions ------------------------------------------------------------------------- */ -double PairDRIP::dihedral( - const int i, const int j, Param& p, double const rhosq, double& d_drhosq, - double* const d_dri, double* const d_drj, - double* const d_drk1, double* const d_drk2, double* const d_drk3, - double* const d_drl1, double* const d_drl2, double* const d_drl3) +double PairDRIP::dihedral(const int i, const int j, Param& p, + double const rhosq, double& d_drhosq, + double *const d_dri, double *const d_drj, + double *const d_drk1, double *const d_drk2, double *const d_drk3, + double *const d_drl1, double *const d_drl2, double *const d_drl3) { double **x = atom->x; @@ -817,7 +810,7 @@ double PairDRIP::dihedral( // cos_omega_kijl and the derivatives w.r.t coordinates for (int m = 0; m < 3; m++) { for (int n = 0; n < 3; n++) { - cos_kl[m][n] = deriv_cos_omega( x[k[m]], x[i], x[j], x[l[n]], + cos_kl[m][n] = deriv_cos_omega(x[k[m]], x[i], x[j], x[l[n]], dcos_kl[m][n][0], dcos_kl[m][n][1], dcos_kl[m][n][2], dcos_kl[m][n][3]); } } @@ -881,12 +874,12 @@ double PairDRIP::dihedral( } /* ---------------------------------------------------------------------- - compute cos(omega_kijl) and the derivateives + compute cos(omega_kijl) and the derivateives ------------------------------------------------------------------------- */ -double PairDRIP::deriv_cos_omega( double const* rk, double const* ri, - double const* rj, double const* rl, double* const dcos_drk, - double* const dcos_dri, double* const dcos_drj, double* const dcos_drl) +double PairDRIP::deriv_cos_omega(double const *rk, double const *ri, + double const *rj, double const *rl, double *const dcos_drk, + double *const dcos_dri, double *const dcos_drj, double *const dcos_drl) { double ejik[DIM]; double eijl[DIM]; @@ -990,17 +983,16 @@ double PairDRIP::tap_rho(double rhosq, double cut_rhosq, double& drhosq) return t; } - /* ---------------------------------------------------------------------- - Compute the normalized cross product of two vector rkl, rkm, and the - derivates w.r.t rk, rl, rm. - NOTE, the returned dcross_drk, dcross_drl, and dcross_drm are actually the - transpose. + Compute the normalized cross product of two vector rkl, rkm, and the + derivates w.r.t rk, rl, rm. + NOTE, the returned dcross_drk, dcross_drl, and dcross_drm are actually the + transpose. ------------------------------------------------------------------------- */ -void PairDRIP::deriv_cross( double const* rk, double const* rl, double const* rm, - double* const cross, V3 *const dcross_drk, - V3 *const dcross_drl, V3 *const dcross_drm) +void PairDRIP::deriv_cross(double const *rk, double const *rl, + double const *rm, double *const cross, + V3 *const dcross_drk, V3 *const dcross_drl, V3 *const dcross_drm) { double x[DIM]; double y[DIM]; @@ -1077,5 +1069,4 @@ void PairDRIP::deriv_cross( double const* rk, double const* rl, double const* rm dcross_drk[i][j] = -(dcross_drl[i][j] + dcross_drm[i][j]); } } - } diff --git a/src/USER-MISC/pair_drip.h b/src/USER-MISC/pair_drip.h index c4a130d226..f31f8f07b8 100644 --- a/src/USER-MISC/pair_drip.h +++ b/src/USER-MISC/pair_drip.h @@ -24,7 +24,7 @@ #ifdef PAIR_CLASS -PairStyle(drip,PairDRIP) +PairStyle(drip, PairDRIP) #else @@ -38,11 +38,11 @@ PairStyle(drip,PairDRIP) namespace LAMMPS_NS { #define DIM 3 -typedef double V3[3]; +typedef double V3[3]; class PairDRIP : public Pair { - public: +public: PairDRIP(class LAMMPS *); virtual ~PairDRIP(); @@ -52,87 +52,73 @@ class PairDRIP : public Pair { double init_one(int, int); void init_style(); - protected: - struct Param { - int ielement,jelement; - double C0,C2,C4,C,delta,lambda,A,z0,B,eta,rhocut,rcut; +protected: + struct Param + { + int ielement, jelement; + double C0, C2, C4, C, delta, lambda, A, z0, B, eta, rhocut, rcut; double rhocutsq, rcutsq; }; Param *params; // parameter set for I-J interactions - int ** nearest3neigh; // nearest 3 neighbors of atoms + int **nearest3neigh; // nearest 3 neighbors of atoms char **elements; // names of unique elements int **elem2param; // mapping from element pairs to parameters int *map; // mapping from atom types to elements int nelements; // # of unique elements double cutmax; // max cutoff for all species - void read_file(char * ); + void read_file(char *); void allocate(); // DRIP specific functions double calc_attractive(int const, int const, Param&, double const, - double const *, double * const, double * const); - - double calc_repulsive(int const , int const , - Param& , double const , double const * , - double const * , V3 const * , - V3 const * , V3 const * , V3 const * , - double * const , double * const ); + double const *, double *const, double *const); + double calc_repulsive(int const, int const, Param&, double const, + double const *, double const *, V3 const *, V3 const *, V3 const *, + V3 const *, double *const, double *const); void find_nearest3neigh(); + void calc_normal(int const, double *const, V3 *const, V3 *const, V3 *const, + V3 *const); - void calc_normal(int const , double * const , - V3 *const , V3 *const , V3 *const , V3 *const ); + void get_drhosqij(double const *, double const *, V3 const *, V3 const *, + V3 const *, V3 const *, double *const, double *const, double *const, + double *const, double *const); + double td(double, double, double, double, double const *const, double, + const double *const, double&, double&); + double dihedral(const int, const int, Param&, double const, double&, + double *const, double *const, double *const, double *const, double *const, + double *const, double *const, double *const); -void get_drhosqij( double const* , double const* , - V3 const* , V3 const* , - V3 const* , V3 const* , - double* const , double* const , - double* const , double* const , - double* const ); + double deriv_cos_omega(double const *, double const *, double const *, + double const *, double *const, double *const, double *const, + double *const); + double tap(double, double, double&); - double td(double , double , double , double , - double const* const , double , - const double* const , - double& , double& ); + double tap_rho(double, double, double&); - double dihedral( - const int , const int , Param& , double const , double& , - double* const , double* const , - double* const , double* const , double* const , - double* const , double* const , double* const ); - - double deriv_cos_omega( double const* , double const* , - double const* , double const* , double* const , - double* const , double* const , double* const ); - - double tap(double , double , double& ); - - double tap_rho(double , double , double& ); - -void deriv_cross( double const* , double const* , double const* , - double* const , V3 *const , - V3 *const , V3 *const ); + void deriv_cross(double const *, double const *, double const *, + double *const, V3 *const, V3 *const, V3 *const); // inline functions - inline double dot(double const* x, double const* y) { - return x[0] * y[0] + x[1] * y[1] + x[2] * y[2]; + inline double dot(double const *x, double const *y) + { + return x[0]*y[0]+x[1]*y[1]+x[2]*y[2]; } - - inline void mat_dot_vec(V3 const* X, double const* y, double* const z) { + inline void mat_dot_vec(V3 const *X, double const *y, double *const z) + { for (int k = 0; k < 3; k++) { - z[k] = X[k][0] * y[0] + X[k][1] * y[1] + X[k][2] * y[2]; + z[k] = X[k][0]*y[0]+X[k][1]*y[1]+X[k][2]*y[2]; } } }; - } #endif From 4621af4b9d78f7cd7e6dbe40910a596cdfd93379 Mon Sep 17 00:00:00 2001 From: Mingjian Wen Date: Wed, 17 Apr 2019 21:34:55 -0500 Subject: [PATCH 11/24] Modify to accept NULL for pair_coeff --- src/USER-MISC/pair_drip.cpp | 50 +++++++++++++++++++++++-------------- 1 file changed, 31 insertions(+), 19 deletions(-) diff --git a/src/USER-MISC/pair_drip.cpp b/src/USER-MISC/pair_drip.cpp index e7b20e96a7..c79f623a47 100644 --- a/src/USER-MISC/pair_drip.cpp +++ b/src/USER-MISC/pair_drip.cpp @@ -49,6 +49,7 @@ PairDRIP::PairDRIP(LAMMPS *lmp) : Pair(lmp) { single_enable = 0; restartinfo = 0; + manybody_flag = 1; params = NULL; nearest3neigh = NULL; @@ -106,14 +107,9 @@ void PairDRIP::allocate() allocated = 1; int n = atom->ntypes; - // MOVE init of setflag ot other places; se pair_sw memory->create(setflag,n+1,n+1,"pair:setflag"); - for (int i = 1; i <= n; i++) - for (int j = i; j <= n; j++) - setflag[i][j] = 0; - memory->create(cutsq,n+1,n+1,"pair:cutsq"); - map = new int[atom->ntypes+1]; + map = new int[n+1]; } /* ---------------------------------------------------------------------- @@ -135,13 +131,14 @@ void PairDRIP::coeff(int narg, char **arg) { int i,j,n; - if (narg != 3 + atom->ntypes) - error->all(FLERR,"Incorrect args for pair coefficients"); if (!allocated) allocate(); - int ilo,ihi,jlo,jhi; - force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); - force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); + if (narg != 3 + atom->ntypes) + error->all(FLERR,"Incorrect args for pair coefficients"); + + // insure I,J args are * * + if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0) + error->all(FLERR,"Incorrect args for pair coefficients"); // read args that map atom types to elements in potential file // map[i] = which element the Ith atom type is, -1 if NULL @@ -174,13 +171,20 @@ void PairDRIP::coeff(int narg, char **arg) read_file(arg[2]); + + // clear setflag since coeff() called once with I,J = * * + n = atom->ntypes; + for (i = 1; i <= n; i++) + for (j = i; j <= n; j++) + setflag[i][j] = 0; + int count = 0; - for (int i = ilo; i <= ihi; i++) { - for (int j = MAX(jlo,i); j <= jhi; j++) { - setflag[i][j] = 1; - count++; - } - } + for (i = 1; i <= n; i++) + for (j = i; j <= n; j++) + if (map[i] >= 0 && map[j] >= 0) { + setflag[i][j] = 1; + count++; + } if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients"); } @@ -601,7 +605,7 @@ double PairDRIP::calc_repulsive(int const i, int const j, Param& p, void PairDRIP::find_nearest3neigh() { - int i, j, ii, jj, n, allnum, jnum, itype, jtype; + int i, j, ii, jj, n, allnum, jnum, itype, jtype, size; double xtmp, ytmp, ztmp, delx, dely, delz, rsq; int *ilist, *jlist, *numneigh, **firstneigh; @@ -614,12 +618,19 @@ void PairDRIP::find_nearest3neigh() numneigh = list->numneigh; firstneigh = list->firstneigh; + size = allnum; memory->destroy(nearest3neigh); - memory->create(nearest3neigh, allnum, 3, "DRIP:nearest3neigh"); + memory->create(nearest3neigh, size, 3, "pair:nearest3neigh"); for (ii = 0; ii < allnum; ii++) { i = ilist[ii]; + // If "NULL" used in pair_coeff, i could be larger than allnum + if (i >= size) { + size = i+1; + memory->grow(nearest3neigh, size, 3, "pair:nearest3neigh"); + } + n = 0; xtmp = x[i][0]; ytmp = x[i][1]; @@ -682,6 +693,7 @@ void PairDRIP::find_nearest3neigh() nearest3neigh[i][2] = nb3; } } // loop over ii + } /* ---------------------------------------------------------------------- */ From e700ccd4dfea396b24a035c351f045eff820ac6c Mon Sep 17 00:00:00 2001 From: Mingjian Wen Date: Wed, 17 Apr 2019 22:11:24 -0500 Subject: [PATCH 12/24] Update header --- src/USER-MISC/pair_drip.cpp | 5 ++--- src/USER-MISC/pair_drip.h | 5 ++--- 2 files changed, 4 insertions(+), 6 deletions(-) diff --git a/src/USER-MISC/pair_drip.cpp b/src/USER-MISC/pair_drip.cpp index c79f623a47..df7f39e8cc 100644 --- a/src/USER-MISC/pair_drip.cpp +++ b/src/USER-MISC/pair_drip.cpp @@ -14,11 +14,10 @@ /* ---------------------------------------------------------------------- Contributing author: Mingjian Wen (University of Minnesota) e-mail: wenxx151@umn.edu - based on "pair_style kolmogorov/crespi/full" by Wengen Ouyang This implements the DRIP model as described in - M. Wen, S. Carr, S. Fang, E. Kaxiras, and E. B. Tadmor, Phys. Rev. B, 98, - 235404 (2018). + M. Wen, S. Carr, S. Fang, E. Kaxiras, and E. B. Tadmor, + Phys. Rev. B, 98, 235404 (2018). ------------------------------------------------------------------------- */ #include diff --git a/src/USER-MISC/pair_drip.h b/src/USER-MISC/pair_drip.h index f31f8f07b8..b229f1aced 100644 --- a/src/USER-MISC/pair_drip.h +++ b/src/USER-MISC/pair_drip.h @@ -14,11 +14,10 @@ /* ---------------------------------------------------------------------- Contributing author: Mingjian Wen (University of Minnesota) e-mail: wenxx151@umn.edu - based on "pair_style kolmogorov/crespi/full" by Wengen Ouyang This implements the DRIP model as described in - M. Wen, S. Carr, S. Fang, E. Kaxiras, and E. B. Tadmor, Phys. Rev. B, 98, - 235404 (2018). + M. Wen, S. Carr, S. Fang, E. Kaxiras, and E. B. Tadmor, + Phys. Rev. B, 98, 235404 (2018). ------------------------------------------------------------------------- */ From d3c5d7e4232c3c82e1d3b930543e2fcbcfa99dad Mon Sep 17 00:00:00 2001 From: Mingjian Wen Date: Fri, 19 Apr 2019 13:56:26 -0500 Subject: [PATCH 13/24] Add documentation --- doc/src/Eqs/pair_drip.jpg | Bin 0 -> 63713 bytes doc/src/Eqs/pair_drip.tex | 15 ++++ doc/src/pair_drip.txt | 139 ++++++++++++++++++++++++++++++++++++++ doc/src/pairs.txt | 1 + src/USER-MISC/README | 1 + 5 files changed, 156 insertions(+) create mode 100644 doc/src/Eqs/pair_drip.jpg create mode 100644 doc/src/Eqs/pair_drip.tex create mode 100644 doc/src/pair_drip.txt diff --git a/doc/src/Eqs/pair_drip.jpg b/doc/src/Eqs/pair_drip.jpg new file mode 100644 index 0000000000000000000000000000000000000000..726bb32cb84c3952fb121870464754a317331f37 GIT binary patch literal 63713 zcmeFZcU03)mp>kwhzKZEr7FD(f=H35h%^xa=_LvR0#c-xKoF!i0Rcq;Y0`<5fYgXI z0g>K<5E7d7gc1U2zxa9f+2?FIXLo<+yMOH2os&s!<~{Gp+?o5Hd*^lUgfc@}1f0{q 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b/doc/src/Eqs/pair_drip.tex new file mode 100644 index 0000000000..3b7a3ea991 --- /dev/null +++ b/doc/src/Eqs/pair_drip.tex @@ -0,0 +1,15 @@ +\documentclass[12pt]{article} +\usepackage{amsmath} +\usepackage{bm} + +\begin{document} + +\begin{eqnarray*} +E &=& \frac{1}{2} \sum_{i} \sum_{j\notin\text{layer}\,i} (\phi_{ij} + \phi_{ji}) \\ +\phi_{ij} &=& f_\text{c}(x_r) \left[ e^{-\lambda(r_{ij} - z_0 )} \left[C+f(\rho_{ij})+ g(\rho_{ij}, \{\alpha_{ij}^{(m)}\}) \right]- A\left (\frac{z_0}{r_{ij}} \right)^6 \right] \\ +\end{eqnarray*} + + + + +\end{document} \ No newline at end of file diff --git a/doc/src/pair_drip.txt b/doc/src/pair_drip.txt new file mode 100644 index 0000000000..fada61a329 --- /dev/null +++ b/doc/src/pair_drip.txt @@ -0,0 +1,139 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Commands_all.html) + +:line + +pair_style drip command :h3 + +[Syntax:] + +pair_style hybrid/overlay drip \[styles ...\] :pre + +styles = other styles to be overlayed with drip (optional) :ul + +[Examples:] + +pair_style hybrid/overlay drip +pair_coeff * * none +pair_coeff * * drip C.drip C :pre + +pair_style hybrid/overlay drip rebo +pair_coeff * * drip C.drip C +pair_coeff * * rebo CH.airebo C :pre + +pair_style hybrid/overlay drip rebo +pair_coeff * * drip C.drip C NULL +pair_coeff * * rebo CH.airebo C H :pre + + +[Description:] + +Style {drip} computes the interlayer interactions of layered materials using +the dihedral-angle-corrected registry-dependent (DRIP) potential as described +in "(Wen)"_#Wen1, which is based on the "(Kolmogorov)"_#Kolmogorov1 potential +and provides an improvded prediction for forces. +The total potential energy of a system is + +:c,image(Eqs/pair_drip.jpg) + +where the {r^-6} term models the attractive London dispersion, +the exponential term is designed to capture the registry effect due to +overlapping {pi} bonds, and {fc} is a cutoff function. + + +This potential (DRIP) only provides the interlayer interactions between +graphene layers. So, to perform a realistic simulation, it should be used in +combination with an intralayer potential such as "REBO"_pair_airebo.html and +"Tersoff"_pair_tersoff.html. +To keep the intralayer interactions unaffected, we should avoid applying DRIP +to contribute energy to intralayer interactions. This can be achieved by +assigning different molecular IDs to atoms in different layers, and DRIP is +implemented such that only atoms with different molecular ID can interact with +each other. For this purpose, "atom style"_atom_style.html "molecular" or +"full" has to be used. + +On the other way around, "REBO"_pair_airebo.html ("Tersoff"_pair_tersoff.html +or any other potential used to provide the intralayer interactions) should not +interfere with the interlayer interactions described by DRIP. This is typically +automatically achieved using the commands provided in the {Examples} section +above, since the cutoff distance for carbon-carbon interaction in the intralayer +potentials (e.g. 2 Angstrom for "REBO"_pair_airebo.html) is much smaller than +the equilibrium layer distance of graphene layers (about 3.4 Angstrom). +If you want, you can enforce this by assigning different atom types to atoms in +different layers, and apply an intralayer potential to one atom type. +See "pair_hybrid"_pair_hybrid.html for details. + +:line + +The "pair_coeff"_pair_coeff.html command for DRIP takes {4+N} arguments, where +{N} is the number of LAMMPS atom types. The fist three arguments must be fixed +to be {* * drip}, the fourth argument is the path to the DRIP parameter file, +and the remaining N arguments specifying the mapping between element in the +parameter file and atom types. For example, if your LAMMPS simulation has 3 atom +types and you want all of them to be C, you would use the following pair_coeff +command: + +pair_coeff * * drip C.drip C C C :pre + +If a mapping value is specified as NULL, the mapping is not performed. This +could be useful when DRIP is used to model part of the system where other +element exists. Suppose you have a hydrocarbon system, with C of atom type 1 +and H of atom type 2, you can use the following command to inform DRIP not to +model H atoms: + +pair_style hybrid/overlay drip rebo +pair_coeff * * drip C.drip C NULL +pair_coeff * * rebo CH.airebo C H :pre + +NOTE: The parameter file developed in "(Wen)"_#Wen1 is provided with LAMMPS (see +the "potentials" directory). + + + +:line + +[Mixing, shift, table, tail correction, and restart info]: + +This pair style does not support the pair_modify mix, shift, table, +and tail options. + +This pair style does not write their information to binary restart files, since +it is stored in potential files. Thus, you need to re-specify the pair_style and +pair_coeff commands in an input script that reads a restart file. + +[Restrictions:] + +This pair style is part of the USER-MISC package. It is only enabled if LAMMPS +was built with that package. See the "Build package"_Build_package.html doc +page for more info. + +This pair potential requires the "newton"_newton.html setting to be "on" for +pair interactions. + + +The {C.drip} parameter file provided with LAMMPS (see the "potentials" +directory) is parameterized for metal "units"_units.html. You can use the DRIP +potential with any LAMMPS units, but you would need to create your own cutstom +parameter file with coefficients listed in the appropriate units, if your +simulation doesn't use "metal" units. + + +[Related commands:] + +"pair_style lebedeva_z"_pair_lebedeva_z.html, +"pair_style kolmogorov/crespi/z"_pair_kolmogorov_crespi_z.html, +"pair_style kolmogorov/crespi/full"_pair_kolmogorov_crespi_full.html, +"pair_style ilp/graphene/hbn"_pair_ilp_graphene_hbn.html. + + +:line + +:link(Wen1) +[(Wen)] M. Wen, S. Carr, S. Fang, E. Kaxiras, and E. B. Tadmor, Phys. Rev. B, 98, 235404 (2018) + +:link(Kolmogorov1) +[(Kolmogorov)] A. N. Kolmogorov, V. H. Crespi, Phys. Rev. B 71, 235415 (2005) + diff --git a/doc/src/pairs.txt b/doc/src/pairs.txt index 30dcc8fd4b..fc9ad974bc 100644 --- a/doc/src/pairs.txt +++ b/doc/src/pairs.txt @@ -31,6 +31,7 @@ Pair Styles :h1 pair_dipole pair_dpd pair_dpd_fdt + pair_drip pair_dsmc pair_eam pair_edip diff --git a/src/USER-MISC/README b/src/USER-MISC/README index 9adc817986..a9d8f8a4a7 100644 --- a/src/USER-MISC/README +++ b/src/USER-MISC/README @@ -70,6 +70,7 @@ pair_style buck/mdf, Paolo Raiteri, p.raiteri at curtin.edu.au, 2 Dec 15 pair_style coul/diel, Axel Kohlmeyer, akohlmey at gmail.com, 1 Dec 11 pair_style coul/shield, Wengen Ouyang (Tel Aviv University), w.g.ouyang at gmail dot com, 30 Mar 18 pair_style dipole/sf, Mario Orsi, orsimario at gmail.com, 8 Aug 11 +pair_style drip, Mingjian Wen, University of Minnesota, wenxx151 at umn.edu, 17 Apr 19 pair_style edip, Luca Ferraro, luca.ferraro at caspur.it, 15 Sep 11 pair_style extep, Jaap Kroes (Radboud U), jaapkroes at gmail dot com, 28 Nov 17 pair_style gauss/cut, Axel Kohlmeyer, akohlmey at gmail.com, 1 Dec 11 From ba7882c1ff82a0da4722595334cadd6afb11c5c9 Mon Sep 17 00:00:00 2001 From: Mingjian Wen Date: Fri, 19 Apr 2019 14:17:57 -0500 Subject: [PATCH 14/24] Add parameter file and example --- examples/USER/misc/drip/C.drip | 15 + examples/USER/misc/drip/CH.airebo | 37595 ++++++++++++++++ examples/USER/misc/drip/README.txt | 6 + examples/USER/misc/drip/data.C | 416 + examples/USER/misc/drip/data.CH | 562 + examples/USER/misc/drip/in.CH_drip | 30 + examples/USER/misc/drip/in.C_drip | 29 + .../misc/drip/log.19Apr2019.g++.in.CH_drip | 109 + .../misc/drip/log.19Apr2019.g++.in.C_drip | 108 + potentials/C.drip | 15 + 10 files changed, 38885 insertions(+) create mode 100644 examples/USER/misc/drip/C.drip create mode 100644 examples/USER/misc/drip/CH.airebo create mode 100644 examples/USER/misc/drip/README.txt create mode 100644 examples/USER/misc/drip/data.C create mode 100644 examples/USER/misc/drip/data.CH create mode 100644 examples/USER/misc/drip/in.CH_drip create mode 100644 examples/USER/misc/drip/in.C_drip create mode 100644 examples/USER/misc/drip/log.19Apr2019.g++.in.CH_drip create mode 100644 examples/USER/misc/drip/log.19Apr2019.g++.in.C_drip create mode 100644 potentials/C.drip diff --git a/examples/USER/misc/drip/C.drip b/examples/USER/misc/drip/C.drip new file mode 100644 index 0000000000..43d5ca4208 --- /dev/null +++ b/examples/USER/misc/drip/C.drip @@ -0,0 +1,15 @@ +# DATE: 2019-04-19 CONTRIBUTOR: Mingjian Wen, wenxx151@umn.edu +# +# Parameters of the Dihedral-angle-corrected registry-dependent interlayer (DRIP) +# potential for multilayer graphene structures. +# +# Cite as M. Wen, S. Carr, S. Fang, E. Kaxiras, and E. B. Tadmor, Phys. Rev. B, 98, 235404 (2018). + + +# C0 C2 C4 C delta lambda A z0 B eta rho_cut r_cut +C C 1.1598e-02 1.2981e-02 3.2515e-02 7.8151e-03 8.3679e-01 2.7158 2.2216e-02 3.34 7.6799e-03 1.1432 1.562 12.0 + + +# C0, C2, C4, C, A, and B in [eV] +# delta, z0, eta, rho_cut, and r_cut in [Angstrom] +# lambda in [1/Angstrom] diff --git a/examples/USER/misc/drip/CH.airebo b/examples/USER/misc/drip/CH.airebo new file mode 100644 index 0000000000..c89077194f --- /dev/null +++ b/examples/USER/misc/drip/CH.airebo @@ -0,0 +1,37595 @@ +# DATE: 2011-10-25 CONTRIBUTOR: Ase Henry, ase@gatech.edu CITATION: Stuart, Tutein and Harrison, J Chem Phys, 112, 6472-6486 (2000) +# AIREBO Brenner/Stuart potential +# Cite as S. J. Stuart, A. B. Tutein, J. A. Harrison, +# "A reactive potential for hydrocarbons with intermolecular interactions", +# J. Chem. Phys. 112 (2000) 6472-6486. + +1.7 rcmin_CC +1.3 rcmin_CH +1.1 rcmin_HH +2.0 rcmax_CC +1.8 rcmax_CH +1.7 rcmax_HH +2.0 rcmaxp_CC +1.6 rcmaxp_CH +1.7 rcmaxp_HH +0.1 smin +2.0 Nmin +3.0 Nmax +3.2 NCmin +3.7 NCmax +0.3134602960832605 Q_CC +0.3407757282257080 Q_CH +0.370 Q_HH +4.746539060659529 alpha_CC +4.102549828548784 alpha_CH +3.536 alpha_HH +10953.54416216992 A_CC +149.940987228812 A_CH +31.6731 A_HH +12388.79197798375 BIJc_CC1 +17.56740646508968 BIJc_CC2 +30.71493208065162 BIJc_CC3 +32.35518665873256 BIJc_CH1 +0.0 BIJc_CH2 +0.0 BIJc_CH3 +28.2297 BIJc_HH1 +0.0 BIJc_HH2 +0.0 BIJc_HH3 +4.720452312717397 Beta_CC1 +1.433213249951261 Beta_CC2 +1.382691250599169 Beta_CC3 +1.434458059249837 Beta_CH1 +0.0 Beta_CH2 +0.0 Beta_CH3 +1.708 Beta_HH1 +1.0 Beta_HH2 +1.0 Beta_HH3 +0.0 rho_CC +1.09 rho_CH +0.7415887 rho_HH +3.4 rcLJmin_CC +3.025 rcLJmin_CH +2.65 rcLJmin_HH +3.816370964 rcLJmax_CC +3.395447696 rcLJmax_CH +2.974524428 rcLJmax_HH +0.77 bLJmin_CC +0.75 bLJmin_CH +0.32 bLJmin_HH +0.81 bLJmax_CC +0.9 bLJmax_CH +0.42 bLJmax_HH +0.002843732471143 epsilon_CC +0.002064935027177 epsilon_CH +0.001499422575693 epsilon_HH +3.4 sigma_CC +3.025 sigma_CH +2.65 sigma_HH +0.3078851086 epsilonT_CCCC +0.1786600912 epsilonT_CCCH +0.1249753356 epsilonT_HCCH + +# gC1 and gC2 + +5 +-1.0 +-0.6666666667 +-0.5 +-0.3333333333 +1.0 + + 0.2816950000 + 1.0627430000 + 2.1363075000 + 2.5334145000 + 1.5544035000 + 0.3862485000 + 0.2827390000 + 1.0718770000 + 2.1681365000 + 2.5885710000 + 1.6019100000 + 0.4025160000 + 0.6900250000 + 5.4601600000 + 23.0108000000 + 54.9086400000 + 68.6124000000 + 34.7051520000 + 0.2718560918 + 0.4892740137 + -0.4328177539 + -0.5616817383 + 1.2708702246 + -0.0375008379 + + 0.2816950000 + 1.0627430000 + 2.1363075000 + 2.5334145000 + 1.5544035000 + 0.3862485000 + 0.2827390000 + 1.0718770000 + 2.1681365000 + 2.5885710000 + 1.6019100000 + 0.4025160000 + 0.6900250000 + 5.4601600000 + 23.0108000000 + 54.9086400000 + 68.6124000000 + 34.7051520000 + 0.3754514434 + 1.4072691309 + 2.2551320117 + 2.0288747461 + 1.4269207324 + 0.5063519355 + +# gH + +4 +-1.0 +-0.8333333333 +-0.5 +1.0 + + 270.4568000026 + 1549.6358000143 + 3781.7719000316 + 4582.1544000348 + 2721.4308000191 + 630.6336000042 + 16.9534406250 + -21.0823875000 + -102.4683000000 + -210.6432299999 + -229.8471299999 + -94.9946400000 + 19.0650249321 + 2.0177562840 + -2.5664219198 + 3.2913322346 + -2.6535615062 + 0.8376699753 + +# pCC + +4 +0.0 +4.0 +0.0 +4.0 + + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + -0.0986400000 + 0.0657600000 + 0.0000000000 + 0.0000000000 + 0.0657600000 + -0.0438400000 + -0.0025000000 + 0.0060000000 + -0.0045000000 + 0.0010000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.2339100000 + -0.6402960000 + 0.4802220000 + -0.1067160000 + -0.1559400000 + 0.4268640000 + -0.3201480000 + 0.0711440000 + 0.4650000000 + -0.5985000000 + 0.2493750000 + 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b/examples/USER/misc/drip/README.txt new file mode 100644 index 0000000000..26a8e3dd00 --- /dev/null +++ b/examples/USER/misc/drip/README.txt @@ -0,0 +1,6 @@ +in.C_drip: + Use DRIP and REBO to relax a bilayer graphene. + +in.CH_drip: + Use DRIP and REBO to relax a bilayer graphene with additional hydrogen atoms + on top of it. diff --git a/examples/USER/misc/drip/data.C b/examples/USER/misc/drip/data.C new file mode 100644 index 0000000000..18ff6af645 --- /dev/null +++ b/examples/USER/misc/drip/data.C @@ -0,0 +1,416 @@ +LAMMPS data file + +400 atoms +1 atom types + +0.0 2.465000000000000e+01 xlo xhi +0.0 2.134752620328641e+01 ylo yhi +0.0 3.000000000000000e+01 zlo zhi +1.232500000000000e+01 0.000000000000000e+00 0.000000000000000e+00 xy xz yz + +Masses + +1 12.011 + +Atoms # molecular + +1 1 1 0.000000000000000e+00 0.000000000000000e+00 1.498097531971289e+01 +2 1 1 9.859999999999999e+00 1.707802096262913e+01 1.489139792549795e+01 +3 1 1 2.588250000000000e+01 6.404257860985923e+00 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8.627500000000000e+00 4.981089447433495e+00 2.000000000000000e+01 +461 2 2 1.355750000000000e+01 4.981089447433495e+00 2.000000000000000e+01 +462 2 2 1.479000000000000e+01 5.692673654209710e+00 2.000000000000000e+01 +463 2 2 1.602250000000000e+01 4.981089447433495e+00 2.000000000000000e+01 +464 2 2 1.725500000000000e+01 5.692673654209710e+00 2.000000000000000e+01 +465 2 2 1.848750000000000e+01 4.981089447433495e+00 2.000000000000000e+01 +466 2 2 2.341750000000000e+01 4.981089447433495e+00 2.000000000000000e+01 +467 2 2 2.465000000000000e+01 5.692673654209710e+00 2.000000000000000e+01 +468 2 2 6.162500000000000e+00 7.827426274538350e+00 2.000000000000000e+01 +469 2 2 7.395000000000000e+00 7.115842067762138e+00 2.000000000000000e+01 +470 2 2 1.848750000000000e+01 3.557921033881068e+00 2.000000000000000e+01 +471 2 2 1.725500000000000e+01 2.846336827104855e+00 2.000000000000000e+01 +472 2 2 1.602250000000000e+01 3.557921033881068e+00 2.000000000000000e+01 +473 2 2 1.479000000000000e+01 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+500 2 2 1.355750000000000e+01 1.209693151519563e+01 2.000000000000000e+01 +501 2 2 1.479000000000000e+01 1.138534730841942e+01 2.000000000000000e+01 +502 2 2 1.602250000000000e+01 1.209693151519563e+01 2.000000000000000e+01 +503 2 2 2.095250000000000e+01 1.209693151519563e+01 2.000000000000000e+01 +504 2 2 2.218500000000000e+01 1.138534730841942e+01 2.000000000000000e+01 +505 2 2 2.341750000000000e+01 1.209693151519563e+01 2.000000000000000e+01 +506 2 2 2.465000000000000e+01 1.138534730841942e+01 2.000000000000000e+01 +507 2 2 2.588250000000000e+01 1.209693151519563e+01 2.000000000000000e+01 +508 2 2 2.711500000000000e+01 1.138534730841942e+01 2.000000000000000e+01 +509 2 2 2.834750000000000e+01 1.209693151519563e+01 2.000000000000000e+01 +510 2 2 2.958000000000000e+01 1.138534730841942e+01 2.000000000000000e+01 +511 2 2 3.081250000000000e+01 1.209693151519563e+01 2.000000000000000e+01 +512 2 2 8.627500000000000e+00 1.352009992874806e+01 2.000000000000000e+01 +513 2 2 9.859999999999999e+00 1.423168413552428e+01 2.000000000000000e+01 +514 2 2 1.109250000000000e+01 1.352009992874806e+01 2.000000000000000e+01 +515 2 2 1.602250000000000e+01 1.352009992874806e+01 2.000000000000000e+01 +516 2 2 1.725500000000000e+01 1.423168413552428e+01 2.000000000000000e+01 +517 2 2 1.848750000000000e+01 1.352009992874806e+01 2.000000000000000e+01 +518 2 2 1.972000000000000e+01 1.423168413552428e+01 2.000000000000000e+01 +519 2 2 7.395000000000000e+00 1.138534730841942e+01 2.000000000000000e+01 +520 2 2 3.451000000000000e+01 1.992435778973398e+01 2.000000000000000e+01 +521 2 2 2.834750000000000e+01 9.250594688090777e+00 2.000000000000000e+01 +522 2 2 2.711499999999999e+01 9.962178894866991e+00 2.000000000000000e+01 +523 2 2 1.355750000000000e+01 7.827426274538350e+00 2.000000000000000e+01 +524 2 2 1.479000000000000e+01 7.115842067762138e+00 2.000000000000000e+01 +525 2 2 1.972000000000000e+01 7.115842067762138e+00 2.000000000000000e+01 +526 2 2 2.095250000000000e+01 7.827426274538350e+00 2.000000000000000e+01 +527 2 2 2.218500000000000e+01 7.115842067762138e+00 2.000000000000000e+01 +528 2 2 2.341750000000000e+01 7.827426274538350e+00 2.000000000000000e+01 +529 2 2 2.465000000000000e+01 7.115842067762138e+00 2.000000000000000e+01 +530 2 2 2.588250000000000e+01 7.827426274538350e+00 2.000000000000000e+01 +531 2 2 2.711500000000000e+01 7.115842067762138e+00 2.000000000000000e+01 +532 2 2 2.834750000000000e+01 7.827426274538350e+00 2.000000000000000e+01 +533 2 2 6.162499999999999e+00 9.250594688090777e+00 2.000000000000000e+01 +534 2 2 1.109250000000000e+01 7.827426274538350e+00 2.000000000000000e+01 +535 2 2 1.232500000000000e+01 9.962178894866991e+00 2.000000000000000e+01 +536 2 2 1.355750000000000e+01 9.250594688090777e+00 2.000000000000000e+01 +537 2 2 1.479000000000000e+01 9.962178894866991e+00 2.000000000000000e+01 +538 2 2 1.602250000000000e+01 9.250594688090777e+00 2.000000000000000e+01 +539 2 2 1.725500000000000e+01 9.962178894866991e+00 2.000000000000000e+01 +540 2 2 1.848750000000000e+01 9.250594688090777e+00 2.000000000000000e+01 +541 2 2 2.341750000000000e+01 9.250594688090777e+00 2.000000000000000e+01 +542 2 2 2.465000000000000e+01 9.962178894866991e+00 2.000000000000000e+01 +543 2 2 2.588250000000000e+01 9.250594688090777e+00 2.000000000000000e+01 +544 2 2 8.627500000000000e+00 9.250594688090777e+00 2.000000000000000e+01 +545 2 2 3.574249999999999e+01 2.063594199651019e+01 2.000000000000000e+01 diff --git a/examples/USER/misc/drip/in.CH_drip b/examples/USER/misc/drip/in.CH_drip new file mode 100644 index 0000000000..e7acd98bab --- /dev/null +++ b/examples/USER/misc/drip/in.CH_drip @@ -0,0 +1,30 @@ +# Define unit set and class of atomic model +units metal +atom_style molecular + +# BC +boundary p p s + +# read config +read_data data.CH + + +# potential +pair_style hybrid/overlay drip rebo +pair_coeff * * drip C.drip C NULL # only applies to species 1, i.e. C +pair_coeff * * rebo CH.airebo C H # species 1 is C and species 2 is H + + +compute peratom all pe/atom + +# set what thermodynamic information to print to log +thermo 10 # print every 1 timestep + +# set what information to write to dump file +dump id all custom 1 lammps.dump id type x y z fx fy fz c_peratom +dump_modify id every 10 format line "%d %d %13.5e %13.5e %13.5e %13.5e %13.5e %13.5e %13.5e" +dump_modify id sort id + +# minimize energy +minimize 1.0e-15 1.0e-15 100 100 + diff --git a/examples/USER/misc/drip/in.C_drip b/examples/USER/misc/drip/in.C_drip new file mode 100644 index 0000000000..5c277300ab --- /dev/null +++ b/examples/USER/misc/drip/in.C_drip @@ -0,0 +1,29 @@ +# Define unit set and class of atomic model +units metal +atom_style molecular + +# BC +boundary p p s + +# read config +read_data data.C + + +# potential +pair_style hybrid/overlay drip rebo +pair_coeff * * drip C.drip C +pair_coeff * * rebo CH.airebo C + +compute peratom all pe/atom + +# set what thermodynamic information to print to log +thermo 10 # print every 1 timestep + +# set what information to write to dump file +dump id all custom 1 lammps.dump id type x y z fx fy fz c_peratom +dump_modify id every 10 format line "%d %d %13.5e %13.5e %13.5e %13.5e %13.5e %13.5e %13.5e" +dump_modify id sort id + +# minimize energy +minimize 1.0e-15 1.0e-15 100 100 + diff --git a/examples/USER/misc/drip/log.19Apr2019.g++.in.CH_drip b/examples/USER/misc/drip/log.19Apr2019.g++.in.CH_drip new file mode 100644 index 0000000000..e1dccf1c2b --- /dev/null +++ b/examples/USER/misc/drip/log.19Apr2019.g++.in.CH_drip @@ -0,0 +1,109 @@ +LAMMPS (29 Mar 2019) +# Define unit set and class of atomic model +units metal +atom_style molecular + +# BC +boundary p p s + +# read config +read_data data.CH + triclinic box = (0 0 0) to (24.65 21.3475 30) with tilt (12.325 0 0) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 545 atoms + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000135899 secs + read_data CPU = 0.00296116 secs + + +# potential +pair_style hybrid/overlay drip rebo +pair_coeff * * drip C.drip C NULL # only applies to species 1, i.e. C +Reading potential file C.drip with DATE: 2019-04-19 +pair_coeff * * rebo CH.airebo C H # species 1 is C and species 2 is H +Reading potential file CH.airebo with DATE: 2011-10-25 + + +compute peratom all pe/atom + +# set what thermodynamic information to print to log +thermo 10 # print every 1 timestep + +# set what information to write to dump file +dump id all custom 1 lammps.dump id type x y z fx fy fz c_peratom +dump_modify id every 10 format line "%d %d %13.5e %13.5e %13.5e %13.5e %13.5e %13.5e %13.5e" +dump_modify id sort id + +# minimize energy +minimize 1.0e-15 1.0e-15 100 100 +WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 6 4 1 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair drip, perpetual, skip from (2) + attributes: full, newton on, ghost + pair build: skip/ghost + stencil: none + bin: none + (2) pair rebo, perpetual + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 11.71 | 11.71 | 11.71 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 0 -2883.1071 0 -2883.1071 366130.38 2779.5956 + 10 0 -3229.1892 0 -3229.1892 -19780.166 2779.5956 + 20 0 -3268.3574 0 -3268.3574 -15169.468 2779.5956 + 30 0 -3270.013 0 -3270.013 -19827.419 2779.5956 + 40 0 -3270.1341 0 -3270.1341 -20652.573 2779.5956 + 50 0 -3270.2612 0 -3270.2612 -22644.203 2779.5956 + 57 0 -3270.2821 0 -3270.2821 -23259.55 2779.5956 +Loop time of 2.88099 on 1 procs for 57 steps with 545 atoms + +99.0% CPU use with 1 MPI tasks x no OpenMP threads + +Minimization stats: + Stopping criterion = max force evaluations + Energy initial, next-to-last, final = + -2883.10712045 -3270.28053776 -3270.28206154 + Force two-norm initial, final = 114.766 0.235923 + Force max component initial, final = 12.0195 0.0426664 + Final line search alpha, max atom move = 1 0.0426664 + Iterations, force evaluations = 57 101 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.8692 | 2.8692 | 2.8692 | 0.0 | 99.59 +Bond | 3.5524e-05 | 3.5524e-05 | 3.5524e-05 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.0014327 | 0.0014327 | 0.0014327 | 0.0 | 0.05 +Output | 0.0069089 | 0.0069089 | 0.0069089 | 0.0 | 0.24 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.003388 | | | 0.12 + +Nlocal: 545 ave 545 max 545 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 2346 ave 2346 max 2346 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 180462 ave 180462 max 180462 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 180462 +Ave neighs/atom = 331.123 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + +Total wall time: 0:00:02 diff --git a/examples/USER/misc/drip/log.19Apr2019.g++.in.C_drip b/examples/USER/misc/drip/log.19Apr2019.g++.in.C_drip new file mode 100644 index 0000000000..ac078d4a8c --- /dev/null +++ b/examples/USER/misc/drip/log.19Apr2019.g++.in.C_drip @@ -0,0 +1,108 @@ +LAMMPS (29 Mar 2019) +# Define unit set and class of atomic model +units metal +atom_style molecular + +# BC +boundary p p s + +# read config +read_data data.C + triclinic box = (0 0 0) to (24.65 21.3475 30) with tilt (12.325 0 0) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 400 atoms + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000100136 secs + read_data CPU = 0.00110912 secs + + +# potential +pair_style hybrid/overlay drip rebo +pair_coeff * * drip C.drip C +Reading potential file C.drip with DATE: 2019-04-19 +pair_coeff * * rebo CH.airebo C +Reading potential file CH.airebo with DATE: 2011-10-25 + +compute peratom all pe/atom + +# set what thermodynamic information to print to log +thermo 10 # print every 1 timestep + +# set what information to write to dump file +dump id all custom 1 lammps.dump id type x y z fx fy fz c_peratom +dump_modify id every 10 format line "%d %d %13.5e %13.5e %13.5e %13.5e %13.5e %13.5e %13.5e" +dump_modify id sort id + +# minimize energy +minimize 1.0e-15 1.0e-15 100 100 +WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 6 4 1 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair drip, perpetual + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard + (2) pair rebo, perpetual, copy from (1) + attributes: full, newton on, ghost + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 11.4 | 11.4 | 11.4 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 0 -2941.0549 0 -2941.0549 -52204.715 2052.0534 + 10 0 -2966.9787 0 -2966.9787 -29717.01 2052.0534 + 20 0 -2967.0695 0 -2967.0695 -29614.636 2052.0534 + 30 0 -2967.0859 0 -2967.0859 -29867.385 2052.0534 + 40 0 -2967.0888 0 -2967.0888 -29997.486 2052.0534 + 50 0 -2967.0896 0 -2967.0896 -30072.387 2052.0534 + 51 0 -2967.0896 0 -2967.0896 -30076.548 2052.0534 +Loop time of 2.8619 on 1 procs for 51 steps with 400 atoms + +98.9% CPU use with 1 MPI tasks x no OpenMP threads + +Minimization stats: + Stopping criterion = max force evaluations + Energy initial, next-to-last, final = + -2941.05486168 -2967.08958346 -2967.08962043 + Force two-norm initial, final = 35.5666 0.0471918 + Force max component initial, final = 6.23617 0.0050012 + Final line search alpha, max atom move = 1 0.0050012 + Iterations, force evaluations = 51 101 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.8529 | 2.8529 | 2.8529 | 0.0 | 99.69 +Bond | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.0010927 | 0.0010927 | 0.0010927 | 0.0 | 0.04 +Output | 0.0053217 | 0.0053217 | 0.0053217 | 0.0 | 0.19 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.002526 | | | 0.09 + +Nlocal: 400 ave 400 max 400 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1716 ave 1716 max 1716 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 180462 ave 180462 max 180462 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 180462 +Ave neighs/atom = 451.155 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + +Total wall time: 0:00:02 diff --git a/potentials/C.drip b/potentials/C.drip new file mode 100644 index 0000000000..43d5ca4208 --- /dev/null +++ b/potentials/C.drip @@ -0,0 +1,15 @@ +# DATE: 2019-04-19 CONTRIBUTOR: Mingjian Wen, wenxx151@umn.edu +# +# Parameters of the Dihedral-angle-corrected registry-dependent interlayer (DRIP) +# potential for multilayer graphene structures. +# +# Cite as M. Wen, S. Carr, S. Fang, E. Kaxiras, and E. B. Tadmor, Phys. Rev. B, 98, 235404 (2018). + + +# C0 C2 C4 C delta lambda A z0 B eta rho_cut r_cut +C C 1.1598e-02 1.2981e-02 3.2515e-02 7.8151e-03 8.3679e-01 2.7158 2.2216e-02 3.34 7.6799e-03 1.1432 1.562 12.0 + + +# C0, C2, C4, C, A, and B in [eV] +# delta, z0, eta, rho_cut, and r_cut in [Angstrom] +# lambda in [1/Angstrom] From c6d0f7ca8779b6430c6a223c058018240c57b3d8 Mon Sep 17 00:00:00 2001 From: Mingjian Wen Date: Fri, 19 Apr 2019 14:27:03 -0500 Subject: [PATCH 15/24] Update equations --- doc/src/Eqs/pair_drip.jpg | Bin 63713 -> 58904 bytes doc/src/Eqs/pair_drip.tex | 3 +-- 2 files changed, 1 insertion(+), 2 deletions(-) diff --git a/doc/src/Eqs/pair_drip.jpg b/doc/src/Eqs/pair_drip.jpg index 726bb32cb84c3952fb121870464754a317331f37..a94b4141b02c40946b92857b5544d0e632fa8c9f 100644 GIT binary patch literal 58904 zcmeFZ2UJttwlBWviYS6~gdkN7MWl(82uc$X=}m}$G!c;A0#Q_uE+C*Fpmb@GuCz!O z5RopuNhgqigh<-ke&^nE?z!*XbHDN4d1L(l9Xe4PQ0f4#y_-O^XIRk)!0dO7wfFl4s4IjV&QZ!&yr{VuAtxaB!EfoV?y5;KS=jH3_^*~5Y 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z>Csc6)QLEs5$jALp(tC`P63D&q+y+$v|hPU-yyqRpzx#QNM`)mM+|sL8`Vk@@^Xy@ zu<*b5nm+|A?EQVV>Tm6D{RN*VBJBHn?f#_eF7ow#kbl1z=1(fy|91>1B4qvoLsGrt diff --git a/doc/src/Eqs/pair_drip.tex b/doc/src/Eqs/pair_drip.tex index 3b7a3ea991..079a2cdf84 100644 --- a/doc/src/Eqs/pair_drip.tex +++ b/doc/src/Eqs/pair_drip.tex @@ -5,8 +5,7 @@ \begin{document} \begin{eqnarray*} -E &=& \frac{1}{2} \sum_{i} \sum_{j\notin\text{layer}\,i} (\phi_{ij} + \phi_{ji}) \\ -\phi_{ij} &=& f_\text{c}(x_r) \left[ e^{-\lambda(r_{ij} - z_0 )} \left[C+f(\rho_{ij})+ g(\rho_{ij}, \{\alpha_{ij}^{(m)}\}) \right]- A\left (\frac{z_0}{r_{ij}} \right)^6 \right] \\ +E &=& \frac{1}{2} \sum_{i} \sum_{j\notin\text{layer}\,i} \phi_{ij} \\\phi_{ij} &=& f_\text{c}(x_r) \left[ e^{-\lambda(r_{ij} - z_0 )} \left[C+f(\rho_{ij})+ g(\rho_{ij}, \{\alpha_{ij}^{(m)}\}) \right]- A\left (\frac{z_0}{r_{ij}} \right)^6 \right] \\ \end{eqnarray*} From 4c19eab64ca88c9a7edeccd724c7a0cf8f39dc40 Mon Sep 17 00:00:00 2001 From: Mingjian Wen Date: Tue, 23 Apr 2019 14:39:47 -0500 Subject: [PATCH 16/24] Bugfix no 3 nearest neighbors for ghost atoms near boundary --- potentials/C.drip | 10 ++++++--- src/USER-MISC/pair_drip.cpp | 44 +++++++++++++++++++++++++++++-------- src/USER-MISC/pair_drip.h | 4 ++-- 3 files changed, 44 insertions(+), 14 deletions(-) diff --git a/potentials/C.drip b/potentials/C.drip index 43d5ca4208..435efe40a9 100644 --- a/potentials/C.drip +++ b/potentials/C.drip @@ -6,10 +6,14 @@ # Cite as M. Wen, S. Carr, S. Fang, E. Kaxiras, and E. B. Tadmor, Phys. Rev. B, 98, 235404 (2018). -# C0 C2 C4 C delta lambda A z0 B eta rho_cut r_cut -C C 1.1598e-02 1.2981e-02 3.2515e-02 7.8151e-03 8.3679e-01 2.7158 2.2216e-02 3.34 7.6799e-03 1.1432 1.562 12.0 +# C0 C2 C4 C delta lambda A z0 B eta rho_cut r_cut normal_cut +C C 1.1598e-02 1.2981e-02 3.2515e-02 7.8151e-03 8.3679e-01 2.7158 2.2216e-02 3.34 7.6799e-03 1.1432 1.562 12.0 3.7 # C0, C2, C4, C, A, and B in [eV] -# delta, z0, eta, rho_cut, and r_cut in [Angstrom] +# delta, z0, eta, rho_cut, r_cut, and normal_cut in [Angstrom] # lambda in [1/Angstrom] +# +# normal_cut is a parameter not present in the Wen paper, but specific to the +# LAMMPS implementation, which is used to find the 3 nearest neighbors of an +# atom to construct the normal. diff --git a/src/USER-MISC/pair_drip.cpp b/src/USER-MISC/pair_drip.cpp index df7f39e8cc..338891c77a 100644 --- a/src/USER-MISC/pair_drip.cpp +++ b/src/USER-MISC/pair_drip.cpp @@ -197,6 +197,14 @@ double PairDRIP::init_one(int i, int j) { if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set"); + int itype = map[i]; + int jtype = map[j]; + int iparam_ij = elem2param[itype][jtype]; + Param& p = params[iparam_ij]; + + // max cutoff is the main cutoff plus the normal cutoff such that + double cutmax = p.rcut + p.ncut; + return cutmax; } @@ -206,7 +214,7 @@ double PairDRIP::init_one(int i, int j) void PairDRIP::read_file(char *filename) { - int params_per_line = 14; + int params_per_line = 15; char **words = new char*[params_per_line+1]; memory->sfree(params); int nparams = 0; @@ -311,13 +319,12 @@ void PairDRIP::read_file(char *filename) params[nparams].eta = atof(words[11]); params[nparams].rhocut = atof(words[12]); params[nparams].rcut = atof(words[13]); + params[nparams].ncut = atof(words[14]); // convenient precomputations params[nparams].rhocutsq = params[nparams].rhocut * params[nparams].rhocut; params[nparams].rcutsq = params[nparams].rcut * params[nparams].rcut; - - // set max cutoff - if(params[nparams].rcut > cutmax) cutmax = params[nparams].rcut; + params[nparams].ncutsq = params[nparams].ncut * params[nparams].ncut; nparams++; } @@ -371,6 +378,9 @@ void PairDRIP::compute(int eflag, int vflag) for (ii = 0; ii < inum; ii++) { i = ilist[ii]; + if (nearest3neigh[i][0] == -1) { + continue; + } itag = tag[i]; xtmp = x[i][0]; ytmp = x[i][1]; @@ -387,6 +397,9 @@ void PairDRIP::compute(int eflag, int vflag) for (jj = 0; jj < jnum; jj++) { j = jlist[jj]; j &= NEIGHMASK; + if (nearest3neigh[j][0] == -1) { + continue; + } jtype = map[type[j]]; jtag = tag[j]; @@ -604,7 +617,7 @@ double PairDRIP::calc_repulsive(int const i, int const j, Param& p, void PairDRIP::find_nearest3neigh() { - int i, j, ii, jj, n, allnum, jnum, itype, jtype, size; + int i, j, ii, jj, n, allnum, inum, jnum, itype, jtype, size; double xtmp, ytmp, ztmp, delx, dely, delz, rsq; int *ilist, *jlist, *numneigh, **firstneigh; @@ -613,6 +626,7 @@ void PairDRIP::find_nearest3neigh() allnum = list->inum + list->gnum; + inum = list->inum; ilist = list->ilist; numneigh = list->numneigh; firstneigh = list->firstneigh; @@ -647,6 +661,7 @@ void PairDRIP::find_nearest3neigh() double nb3_rsq = 3.0e10; for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; j &= NEIGHMASK; jtype = map[type[j]]; @@ -656,9 +671,9 @@ void PairDRIP::find_nearest3neigh() rsq = delx * delx + dely * dely + delz * delz; int iparam_ij = elem2param[itype][jtype]; - double rcutsq = params[iparam_ij].rcutsq; + double ncutsq = params[iparam_ij].ncutsq; - if (rsq < rcutsq && atom->molecule[i] == atom->molecule[j]) { + if (rsq < ncutsq && atom->molecule[i] == atom->molecule[j]) { // find the 3 nearest neigh if (rsq < nb1_rsq) { nb3 = nb2; @@ -683,8 +698,19 @@ void PairDRIP::find_nearest3neigh() } // loop over jj // store neighbors to be used later to compute normal - if (nb1_rsq >= 1.0e10 || nb2_rsq >= 1.0e10 || nb3_rsq >= 1.0e10) { - error->one(FLERR, "No enough neighbors to construct normal."); + if (nb3_rsq >= 1.0e10) { + if (ione(FLERR, "No enough neighbors to construct normal."); + } else { + // This only happens for ghost atoms that are near the boundary of the + // domain (i.e. r > r_cut + n_cut). These ghost atoms will not be + // the i j atoms in the compute function, but only neighbors of j atoms. + // It is allowed not to have three neighbors for these atoms, since + // their normals are not needed. + nearest3neigh[i][0] = -1; + nearest3neigh[i][1] = -1; + nearest3neigh[i][2] = -1; + } } else{ nearest3neigh[i][0] = nb1; diff --git a/src/USER-MISC/pair_drip.h b/src/USER-MISC/pair_drip.h index b229f1aced..3035d88ad8 100644 --- a/src/USER-MISC/pair_drip.h +++ b/src/USER-MISC/pair_drip.h @@ -55,8 +55,8 @@ protected: struct Param { int ielement, jelement; - double C0, C2, C4, C, delta, lambda, A, z0, B, eta, rhocut, rcut; - double rhocutsq, rcutsq; + double C0, C2, C4, C, delta, lambda, A, z0, B, eta, rhocut, rcut, ncut; + double rhocutsq, rcutsq, ncutsq; }; Param *params; // parameter set for I-J interactions int **nearest3neigh; // nearest 3 neighbors of atoms From 24e41bc0857d67c101dea6e4dc187fe44d5251aa Mon Sep 17 00:00:00 2001 From: Mingjian Wen Date: Sat, 4 May 2019 22:24:05 -0500 Subject: [PATCH 17/24] Update doc and examples due to the change of parameters --- doc/src/pair_drip.txt | 18 ++++--- examples/USER/misc/drip/C.drip | 10 ++-- .../misc/drip/log.19Apr2019.g++.in.CH_drip | 50 +++++++++---------- .../misc/drip/log.19Apr2019.g++.in.C_drip | 34 ++++++------- src/USER-MISC/pair_drip.cpp | 3 +- 5 files changed, 61 insertions(+), 54 deletions(-) diff --git a/doc/src/pair_drip.txt b/doc/src/pair_drip.txt index fada61a329..7d041a8f08 100644 --- a/doc/src/pair_drip.txt +++ b/doc/src/pair_drip.txt @@ -33,8 +33,8 @@ pair_coeff * * rebo CH.airebo C H :pre Style {drip} computes the interlayer interactions of layered materials using the dihedral-angle-corrected registry-dependent (DRIP) potential as described -in "(Wen)"_#Wen1, which is based on the "(Kolmogorov)"_#Kolmogorov1 potential -and provides an improvded prediction for forces. +in "(Wen)"_#Wen2018, which is based on the "(Kolmogorov)"_#Kolmogorov2005 +potential and provides an improvded prediction for forces. The total potential energy of a system is :c,image(Eqs/pair_drip.jpg) @@ -88,9 +88,10 @@ pair_style hybrid/overlay drip rebo pair_coeff * * drip C.drip C NULL pair_coeff * * rebo CH.airebo C H :pre -NOTE: The parameter file developed in "(Wen)"_#Wen1 is provided with LAMMPS (see -the "potentials" directory). - +NOTE: The potential parameters developed in "(Wen)"_#Wen2018 are provided with +LAMMPS (see the "potentials" directory). Besides those in "Wen"_#Wen2018, an +additional parameter "normal_cutoff", specific to the LAMMPS implementation, is +used to find the three nearest neighbors of an atom to construct the normal. :line @@ -131,9 +132,10 @@ simulation doesn't use "metal" units. :line -:link(Wen1) -[(Wen)] M. Wen, S. Carr, S. Fang, E. Kaxiras, and E. B. Tadmor, Phys. Rev. B, 98, 235404 (2018) +:link(Wen2018) +[(Wen)] M. Wen, S. Carr, S. Fang, E. Kaxiras, and E. B. Tadmor, Phys. Rev. B, +98, 235404 (2018) -:link(Kolmogorov1) +:link(Kolmogorov2005) [(Kolmogorov)] A. N. Kolmogorov, V. H. Crespi, Phys. Rev. B 71, 235415 (2005) diff --git a/examples/USER/misc/drip/C.drip b/examples/USER/misc/drip/C.drip index 43d5ca4208..74e006d682 100644 --- a/examples/USER/misc/drip/C.drip +++ b/examples/USER/misc/drip/C.drip @@ -6,10 +6,14 @@ # Cite as M. Wen, S. Carr, S. Fang, E. Kaxiras, and E. B. Tadmor, Phys. Rev. B, 98, 235404 (2018). -# C0 C2 C4 C delta lambda A z0 B eta rho_cut r_cut -C C 1.1598e-02 1.2981e-02 3.2515e-02 7.8151e-03 8.3679e-01 2.7158 2.2216e-02 3.34 7.6799e-03 1.1432 1.562 12.0 +# C0 C2 C4 C delta lambda A z0 B eta rho_cut r_cut normal_cut +C C 1.1598e-02 1.2981e-02 3.2515e-02 7.8151e-03 8.3679e-01 2.7158 2.2216e-02 3.34 7.6799e-03 1.1432 1.562 12.0 3.7 # C0, C2, C4, C, A, and B in [eV] -# delta, z0, eta, rho_cut, and r_cut in [Angstrom] +# delta, z0, eta, rho_cut, r_cut, and normal_cut in [Angstrom] # lambda in [1/Angstrom] +# +# "normal_cut" is a parameter not present in the Wen paper, but specific to the +# LAMMPS implementation, which is used to find the 3 nearest neighbors of an +# atom to construct the normal. diff --git a/examples/USER/misc/drip/log.19Apr2019.g++.in.CH_drip b/examples/USER/misc/drip/log.19Apr2019.g++.in.CH_drip index e1dccf1c2b..466a8403ea 100644 --- a/examples/USER/misc/drip/log.19Apr2019.g++.in.CH_drip +++ b/examples/USER/misc/drip/log.19Apr2019.g++.in.CH_drip @@ -16,8 +16,8 @@ read_data data.CH 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 1 = max # of special neighbors - special bonds CPU = 0.000135899 secs - read_data CPU = 0.00296116 secs + special bonds CPU = 0.000221014 secs + read_data CPU = 0.00603986 secs # potential @@ -44,9 +44,9 @@ WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimizat Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 14 - ghost atom cutoff = 14 - binsize = 7, bins = 6 4 1 + master list distance cutoff = 17.7 + ghost atom cutoff = 17.7 + binsize = 8.85, bins = 5 3 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair drip, perpetual, skip from (2) attributes: full, newton on, ghost @@ -58,52 +58,52 @@ Neighbor list info ... pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard -Per MPI rank memory allocation (min/avg/max) = 11.71 | 11.71 | 11.71 Mbytes +Per MPI rank memory allocation (min/avg/max) = 12.92 | 12.92 | 12.92 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 0 -2883.1071 0 -2883.1071 366130.38 2779.5956 10 0 -3229.1892 0 -3229.1892 -19780.166 2779.5956 20 0 -3268.3574 0 -3268.3574 -15169.468 2779.5956 30 0 -3270.013 0 -3270.013 -19827.419 2779.5956 - 40 0 -3270.1341 0 -3270.1341 -20652.573 2779.5956 - 50 0 -3270.2612 0 -3270.2612 -22644.203 2779.5956 - 57 0 -3270.2821 0 -3270.2821 -23259.55 2779.5956 -Loop time of 2.88099 on 1 procs for 57 steps with 545 atoms + 40 0 -3270.1341 0 -3270.1341 -20652.569 2779.5956 + 50 0 -3270.2612 0 -3270.2612 -22644.747 2779.5956 + 57 0 -3270.2819 0 -3270.2819 -23254.995 2779.5956 +Loop time of 3.06624 on 1 procs for 57 steps with 545 atoms -99.0% CPU use with 1 MPI tasks x no OpenMP threads +99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = - -2883.10712045 -3270.28053776 -3270.28206154 - Force two-norm initial, final = 114.766 0.235923 - Force max component initial, final = 12.0195 0.0426664 - Final line search alpha, max atom move = 1 0.0426664 + -2883.10712045 -3270.28039929 -3270.28192718 + Force two-norm initial, final = 114.766 0.235428 + Force max component initial, final = 12.0195 0.0484347 + Final line search alpha, max atom move = 1 0.0484347 Iterations, force evaluations = 57 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 2.8692 | 2.8692 | 2.8692 | 0.0 | 99.59 -Bond | 3.5524e-05 | 3.5524e-05 | 3.5524e-05 | 0.0 | 0.00 +Pair | 3.0539 | 3.0539 | 3.0539 | 0.0 | 99.60 +Bond | 4.1485e-05 | 4.1485e-05 | 4.1485e-05 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0014327 | 0.0014327 | 0.0014327 | 0.0 | 0.05 -Output | 0.0069089 | 0.0069089 | 0.0069089 | 0.0 | 0.24 +Comm | 0.0019863 | 0.0019863 | 0.0019863 | 0.0 | 0.06 +Output | 0.0070152 | 0.0070152 | 0.0070152 | 0.0 | 0.23 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0.003388 | | | 0.12 +Other | | 0.003321 | | | 0.11 Nlocal: 545 ave 545 max 545 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 2346 ave 2346 max 2346 min +Nghost: 3175 ave 3175 max 3175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 180462 ave 180462 max 180462 min +FullNghs: 294122 ave 294122 max 294122 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 180462 -Ave neighs/atom = 331.123 +Total # of neighbors = 294122 +Ave neighs/atom = 539.673 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 -Total wall time: 0:00:02 +Total wall time: 0:00:03 diff --git a/examples/USER/misc/drip/log.19Apr2019.g++.in.C_drip b/examples/USER/misc/drip/log.19Apr2019.g++.in.C_drip index ac078d4a8c..44619014c1 100644 --- a/examples/USER/misc/drip/log.19Apr2019.g++.in.C_drip +++ b/examples/USER/misc/drip/log.19Apr2019.g++.in.C_drip @@ -16,8 +16,8 @@ read_data data.C 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 1 = max # of special neighbors - special bonds CPU = 0.000100136 secs - read_data CPU = 0.00110912 secs + special bonds CPU = 0.000164032 secs + read_data CPU = 0.00137401 secs # potential @@ -43,9 +43,9 @@ WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimizat Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 14 - ghost atom cutoff = 14 - binsize = 7, bins = 6 4 1 + master list distance cutoff = 17.7 + ghost atom cutoff = 17.7 + binsize = 8.85, bins = 5 3 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair drip, perpetual attributes: full, newton on, ghost @@ -57,7 +57,7 @@ Neighbor list info ... pair build: copy stencil: none bin: none -Per MPI rank memory allocation (min/avg/max) = 11.4 | 11.4 | 11.4 Mbytes +Per MPI rank memory allocation (min/avg/max) = 12.21 | 12.21 | 12.21 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 0 -2941.0549 0 -2941.0549 -52204.715 2052.0534 10 0 -2966.9787 0 -2966.9787 -29717.01 2052.0534 @@ -66,9 +66,9 @@ Step Temp E_pair E_mol TotEng Press Volume 40 0 -2967.0888 0 -2967.0888 -29997.486 2052.0534 50 0 -2967.0896 0 -2967.0896 -30072.387 2052.0534 51 0 -2967.0896 0 -2967.0896 -30076.548 2052.0534 -Loop time of 2.8619 on 1 procs for 51 steps with 400 atoms +Loop time of 2.89944 on 1 procs for 51 steps with 400 atoms -98.9% CPU use with 1 MPI tasks x no OpenMP threads +99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations @@ -82,25 +82,25 @@ Minimization stats: MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 2.8529 | 2.8529 | 2.8529 | 0.0 | 99.69 -Bond | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 +Pair | 2.8899 | 2.8899 | 2.8899 | 0.0 | 99.67 +Bond | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0010927 | 0.0010927 | 0.0010927 | 0.0 | 0.04 -Output | 0.0053217 | 0.0053217 | 0.0053217 | 0.0 | 0.19 +Comm | 0.001483 | 0.001483 | 0.001483 | 0.0 | 0.05 +Output | 0.0055339 | 0.0055339 | 0.0055339 | 0.0 | 0.19 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0.002526 | | | 0.09 +Other | | 0.002449 | | | 0.08 Nlocal: 400 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1716 ave 1716 max 1716 min +Nghost: 2357 ave 2357 max 2357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 180462 ave 180462 max 180462 min +FullNghs: 294122 ave 294122 max 294122 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 180462 -Ave neighs/atom = 451.155 +Total # of neighbors = 294122 +Ave neighs/atom = 735.305 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 diff --git a/src/USER-MISC/pair_drip.cpp b/src/USER-MISC/pair_drip.cpp index 338891c77a..2b339fe6fd 100644 --- a/src/USER-MISC/pair_drip.cpp +++ b/src/USER-MISC/pair_drip.cpp @@ -700,7 +700,8 @@ void PairDRIP::find_nearest3neigh() // store neighbors to be used later to compute normal if (nb3_rsq >= 1.0e10) { if (ione(FLERR, "No enough neighbors to construct normal."); + error->one(FLERR, "No enough neighbors to construct normal. Check the " + "configuration to see whether atoms fly away."); } else { // This only happens for ghost atoms that are near the boundary of the // domain (i.e. r > r_cut + n_cut). These ghost atoms will not be From db54b0375172f62562562f40cf5bdbc6665a8734 Mon Sep 17 00:00:00 2001 From: Mingjian Wen Date: Sat, 4 May 2019 22:55:22 -0500 Subject: [PATCH 18/24] Force line length to 80 --- ...in.CH_drip => log.4May2019.g++.in.CH_drip} | 0 ...+.in.C_drip => log.4May2019.g++.in.C_drip} | 0 src/USER-MISC/pair_drip.cpp | 36 ++++++++++--------- 3 files changed, 19 insertions(+), 17 deletions(-) rename examples/USER/misc/drip/{log.19Apr2019.g++.in.CH_drip => log.4May2019.g++.in.CH_drip} (100%) rename examples/USER/misc/drip/{log.19Apr2019.g++.in.C_drip => log.4May2019.g++.in.C_drip} (100%) diff --git a/examples/USER/misc/drip/log.19Apr2019.g++.in.CH_drip b/examples/USER/misc/drip/log.4May2019.g++.in.CH_drip similarity index 100% rename from examples/USER/misc/drip/log.19Apr2019.g++.in.CH_drip rename to examples/USER/misc/drip/log.4May2019.g++.in.CH_drip diff --git a/examples/USER/misc/drip/log.19Apr2019.g++.in.C_drip b/examples/USER/misc/drip/log.4May2019.g++.in.C_drip similarity index 100% rename from examples/USER/misc/drip/log.19Apr2019.g++.in.C_drip rename to examples/USER/misc/drip/log.4May2019.g++.in.C_drip diff --git a/src/USER-MISC/pair_drip.cpp b/src/USER-MISC/pair_drip.cpp index 2b339fe6fd..8922594c79 100644 --- a/src/USER-MISC/pair_drip.cpp +++ b/src/USER-MISC/pair_drip.cpp @@ -568,15 +568,15 @@ double PairDRIP::calc_repulsive(int const i, int const j, Param& p, fi[k] += tmp; fj[k] -= tmp; - // contributions from the transverse decay part tdij and the dihedral part gij + // contributions from transverse decay part tdij and the dihedral part gij // derivative of V2 contribute to atoms i, j - fi[k] -= HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_dri[k] + dgij_dri[k]); - fj[k] -= HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drj[k] + dgij_drj[k]); + fi[k] -= HALF*tp*V1*((dtdij+dgij_drhosq)*drhosqij_dri[k]+dgij_dri[k]); + fj[k] -= HALF*tp*V1*((dtdij+dgij_drhosq)*drhosqij_drj[k]+dgij_drj[k]); // derivative of V2 contribute to nearest 3 neighs of atom i - fnbi1[k] = -HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drnb1[k] + dgij_drk1[k]); - fnbi2[k] = -HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drnb2[k] + dgij_drk2[k]); - fnbi3[k] = -HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drnb3[k] + dgij_drk3[k]); + fnbi1[k] = -HALF*tp*V1*((dtdij+dgij_drhosq)*drhosqij_drnb1[k]+dgij_drk1[k]); + fnbi2[k] = -HALF*tp*V1*((dtdij+dgij_drhosq)*drhosqij_drnb2[k]+dgij_drk2[k]); + fnbi3[k] = -HALF*tp*V1*((dtdij+dgij_drhosq)*drhosqij_drnb3[k]+dgij_drk3[k]); // derivative of V2 contribute to nearest 3 neighs of atom j fnbj1[k] = -HALF * tp * V1 * dgij_drl1[k]; fnbj2[k] = -HALF * tp * V1 * dgij_drl2[k]; @@ -746,9 +746,10 @@ void PairDRIP::calc_normal(int const i, double *const normal, /* ---------------------------------------------------------------------- */ void PairDRIP::get_drhosqij(double const *rij, double const *ni, - V3 const *dni_dri, V3 const *dni_drn1, V3 const *dni_drn2, V3 const *dni_drn3, - double *const drhosq_dri, double *const drhosq_drj, double *const drhosq_drn1, - double *const drhosq_drn2, double *const drhosq_drn3) + V3 const *dni_dri, V3 const *dni_drn1, V3 const *dni_drn2, + V3 const *dni_drn3, double *const drhosq_dri, double *const drhosq_drj, + double *const drhosq_drn1, double *const drhosq_drn2, + double *const drhosq_drn3) { int k; double ni_dot_rij = 0; @@ -764,7 +765,7 @@ void PairDRIP::get_drhosqij(double const *rij, double const *ni, mat_dot_vec(dni_drn3, rij, dni_drn3_dot_rij); for (k = 0; k < DIM; k++) { - drhosq_dri[k] = -2 * rij[k] - 2 * ni_dot_rij * (-ni[k] + dni_dri_dot_rij[k]); + drhosq_dri[k] = -2*rij[k] - 2 * ni_dot_rij * (-ni[k] + dni_dri_dot_rij[k]); drhosq_drj[k] = 2 * rij[k] - 2 * ni_dot_rij * ni[k]; drhosq_drn1[k] = -2 * ni_dot_rij * dni_drn1_dot_rij[k]; drhosq_drn2[k] = -2 * ni_dot_rij * dni_drn2_dot_rij[k]; @@ -817,8 +818,8 @@ double PairDRIP::dihedral(const int i, const int j, Param& p, // local vars double cos_kl[3][3]; // cos_omega_k1ijl1, cos_omega_k1ijl2 ... double d_dcos_kl[3][3]; // deriv of dihedral w.r.t to cos_omega_kijl - double dcos_kl[3][3][4][DIM]; // 4 indicates k, i, j, l, e.g. dcoskl[0][1][0] means - // dcos_omega_k1ijl2 / drk + double dcos_kl[3][3][4][DIM]; // 4 indicates k, i, j, l. e.g. dcoskl[0][1][0] + // means dcos_omega_k1ijl2 / drk // if larger than cutoff of rho, return 0 @@ -849,7 +850,8 @@ double PairDRIP::dihedral(const int i, const int j, Param& p, for (int m = 0; m < 3; m++) { for (int n = 0; n < 3; n++) { cos_kl[m][n] = deriv_cos_omega(x[k[m]], x[i], x[j], x[l[n]], - dcos_kl[m][n][0], dcos_kl[m][n][1], dcos_kl[m][n][2], dcos_kl[m][n][3]); + dcos_kl[m][n][0], dcos_kl[m][n][1], + dcos_kl[m][n][2], dcos_kl[m][n][3]); } } @@ -995,7 +997,7 @@ double PairDRIP::tap(double r, double cutoff, double& dtap) else { double roc = (r - r_min) / (cutoff - r_min); double roc_sq = roc * roc; - t = roc_sq * roc_sq * (-35.0 + 84.0 * roc + roc_sq * (-70.0 + 20.0 * roc)) + 1; + t = roc_sq*roc_sq*(-35.0 + 84.0 * roc + roc_sq * (-70.0 + 20.0 * roc)) + 1; dtap = roc_sq * roc / (cutoff - r_min) * (-140.0 + 420.0 * roc + roc_sq * (-420.0 + 140.0 * roc)); } @@ -1013,10 +1015,10 @@ double PairDRIP::tap_rho(double rhosq, double cut_rhosq, double& drhosq) roc_sq = rhosq / cut_rhosq; roc = sqrt(roc_sq); - t = roc_sq * roc_sq * (-35.0 + 84.0 * roc + roc_sq * (-70.0 + 20.0 * roc)) + 1; + t = roc_sq*roc_sq*(-35.0 + 84.0 * roc + roc_sq * (-70.0 + 20.0 * roc)) + 1; // Note this dtap/drho_sq not dtap/drho - drhosq = roc_sq / cut_rhosq * (-70.0 + 210.0 * roc + roc_sq * (-210.0 + 70.0 * roc)); + drhosq = roc_sq/cut_rhosq*(-70.0 + 210.0*roc + roc_sq*(-210.0 + 70.0*roc)); return t; } @@ -1024,7 +1026,7 @@ double PairDRIP::tap_rho(double rhosq, double cut_rhosq, double& drhosq) /* ---------------------------------------------------------------------- Compute the normalized cross product of two vector rkl, rkm, and the derivates w.r.t rk, rl, rm. - NOTE, the returned dcross_drk, dcross_drl, and dcross_drm are actually the + Note, the returned dcross_drk, dcross_drl, and dcross_drm are actually the transpose. ------------------------------------------------------------------------- */ From d86a7b95de08fd666f682cae8245ddd413c9dfdc Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 5 May 2019 08:48:27 -0400 Subject: [PATCH 19/24] fix spelling issues --- doc/src/pair_drip.txt | 4 ++-- doc/utils/sphinx-config/false_positives.txt | 2 ++ 2 files changed, 4 insertions(+), 2 deletions(-) diff --git a/doc/src/pair_drip.txt b/doc/src/pair_drip.txt index 7d041a8f08..84c92b04e4 100644 --- a/doc/src/pair_drip.txt +++ b/doc/src/pair_drip.txt @@ -34,7 +34,7 @@ pair_coeff * * rebo CH.airebo C H :pre Style {drip} computes the interlayer interactions of layered materials using the dihedral-angle-corrected registry-dependent (DRIP) potential as described in "(Wen)"_#Wen2018, which is based on the "(Kolmogorov)"_#Kolmogorov2005 -potential and provides an improvded prediction for forces. +potential and provides an improved prediction for forces. The total potential energy of a system is :c,image(Eqs/pair_drip.jpg) @@ -117,7 +117,7 @@ pair interactions. The {C.drip} parameter file provided with LAMMPS (see the "potentials" directory) is parameterized for metal "units"_units.html. You can use the DRIP -potential with any LAMMPS units, but you would need to create your own cutstom +potential with any LAMMPS units, but you would need to create your own custom parameter file with coefficients listed in the appropriate units, if your simulation doesn't use "metal" units. diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index a845673715..9f8bc8871f 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -1156,6 +1156,7 @@ Interparticle interstitials Intr intra +intralayer intramolecular ints inv @@ -1272,6 +1273,7 @@ Katsnelson Katsura Kaufmann Kawata +Kaxiras Kayser kb kB From 4d4219ca3e5e4b071ae173560ece19a22fc90c05 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 5 May 2019 08:59:03 -0400 Subject: [PATCH 20/24] integrate drip pair style more closely into manual --- doc/src/Commands_pair.txt | 1 + doc/src/lammps.book | 1 + doc/src/pair_ilp_graphene_hbn.txt | 7 ++++--- doc/src/pair_kolmogorov_crespi_full.txt | 7 ++++--- doc/src/pair_kolmogorov_crespi_z.txt | 1 + doc/src/pair_lebedeva_z.txt | 1 + doc/src/pair_style.txt | 3 ++- 7 files changed, 14 insertions(+), 7 deletions(-) diff --git a/doc/src/Commands_pair.txt b/doc/src/Commands_pair.txt index e887f0178a..ad55513a48 100644 --- a/doc/src/Commands_pair.txt +++ b/doc/src/Commands_pair.txt @@ -80,6 +80,7 @@ OPT. "dpd/fdt/energy (k)"_pair_dpd_fdt.html, "dpd/tstat (go)"_pair_dpd.html, "dsmc"_pair_dsmc.html, +"drip"_pair_drip.html, "eam (gikot)"_pair_eam.html, "eam/alloy (gikot)"_pair_eam.html, "eam/cd (o)"_pair_eam.html, diff --git a/doc/src/lammps.book b/doc/src/lammps.book index e97ef4b994..ec46b1a8b0 100644 --- a/doc/src/lammps.book +++ b/doc/src/lammps.book @@ -572,6 +572,7 @@ pair_dipole.html pair_dpd.html pair_dpd_fdt.html pair_dsmc.html +pair_drip.html pair_eam.html pair_edip.html pair_eff.html diff --git a/doc/src/pair_ilp_graphene_hbn.txt b/doc/src/pair_ilp_graphene_hbn.txt index 3a5d4accd5..6a28c5e064 100644 --- a/doc/src/pair_ilp_graphene_hbn.txt +++ b/doc/src/pair_ilp_graphene_hbn.txt @@ -50,11 +50,11 @@ calculating the normals. NOTE: This potential (ILP) is intended for interlayer interactions between two different layers of graphene, hexagonal boron nitride (h-BN) and their hetero-junction. To perform a realistic simulation, this potential must be used in combination with -intra-layer potential, such as "AIREBO"_pair_airebo.html or "Tersoff"_pair_tersoff.html potential. -To keep the intra-layer properties unaffected, the interlayer interaction +intralayer potential, such as "AIREBO"_pair_airebo.html or "Tersoff"_pair_tersoff.html potential. +To keep the intralayer properties unaffected, the interlayer interaction within the same layers should be avoided. Hence, each atom has to have a layer identifier such that atoms residing on the same layer interact via the -appropriate intra-layer potential and atoms residing on different layers +appropriate intralayer potential and atoms residing on different layers interact via the ILP. Here, the molecule id is chosen as the layer identifier, thus a data file with the "full" atom style is required to use this potential. @@ -117,6 +117,7 @@ units, if your simulation does not use {metal} units. "pair_coeff"_pair_coeff.html, "pair_none"_pair_none.html, "pair_style hybrid/overlay"_pair_hybrid.html, +"pair_style drip"_pair_drip.html, "pair_style pair_kolmogorov_crespi_z"_pair_kolmogorov_crespi_z.html, "pair_style pair_kolmogorov_crespi_full"_pair_kolmogorov_crespi_full.html, "pair_style pair_lebedeva_z"_pair_lebedeva_z.html, diff --git a/doc/src/pair_kolmogorov_crespi_full.txt b/doc/src/pair_kolmogorov_crespi_full.txt index 05effc5620..20ebe9a3b1 100644 --- a/doc/src/pair_kolmogorov_crespi_full.txt +++ b/doc/src/pair_kolmogorov_crespi_full.txt @@ -44,12 +44,12 @@ can be found in pair style "ilp/graphene/hbn"_pair_ilp_graphene_hbn.html. NOTE: This potential (ILP) is intended for interlayer interactions between two different layers of graphene. To perform a realistic simulation, this potential -must be used in combination with intra-layer potential, such as +must be used in combination with intralayer potential, such as "AIREBO"_pair_airebo.html or "Tersoff"_pair_tersoff.html potential. -To keep the intra-layer properties unaffected, the interlayer interaction +To keep the intralayer properties unaffected, the interlayer interaction within the same layers should be avoided. Hence, each atom has to have a layer identifier such that atoms residing on the same layer interact via the -appropriate intra-layer potential and atoms residing on different layers +appropriate intralayer potential and atoms residing on different layers interact via the ILP. Here, the molecule id is chosen as the layer identifier, thus a data file with the "full" atom style is required to use this potential. @@ -106,6 +106,7 @@ units. "pair_coeff"_pair_coeff.html, "pair_none"_pair_none.html, "pair_style hybrid/overlay"_pair_hybrid.html, +"pair_style drip"_pair_drip.html, "pair_style pair_lebedeva_z"_pair_lebedeva_z.html, "pair_style kolmogorov/crespi/z"_pair_kolmogorov_crespi_z.html, "pair_style ilp/graphene/hbn"_pair_ilp_graphene_hbn.html. diff --git a/doc/src/pair_kolmogorov_crespi_z.txt b/doc/src/pair_kolmogorov_crespi_z.txt index aabb3460e7..c3132bb031 100644 --- a/doc/src/pair_kolmogorov_crespi_z.txt +++ b/doc/src/pair_kolmogorov_crespi_z.txt @@ -59,6 +59,7 @@ package"_Build_package.html doc page for more info. "pair_coeff"_pair_coeff.html, "pair_none"_pair_none.html, "pair_style hybrid/overlay"_pair_hybrid.html, +"pair_style drip"_pair_drip.html, "pair_style ilp/graphene/hbn"_pair_ilp_graphene_hbn.html. "pair_style kolmogorov/crespi/full"_pair_kolmogorov_crespi_full.html, "pair_style lebedeva/z"_pair_lebedeva_z.html diff --git a/doc/src/pair_lebedeva_z.txt b/doc/src/pair_lebedeva_z.txt index 9eab56d0d9..a05f5a3533 100644 --- a/doc/src/pair_lebedeva_z.txt +++ b/doc/src/pair_lebedeva_z.txt @@ -53,6 +53,7 @@ package"_Build_package.html doc page for more info. "pair_coeff"_pair_coeff.html, "pair_style none"_pair_none.html, "pair_style hybrid/overlay"_pair_hybrid.html, +"pair_style drip"_pair_drip.html, "pair_style ilp/graphene/hbd"_pair_ilp_graphene_hbn.html, "pair_style kolmogorov/crespi/z"_pair_kolmogorov_crespi_z.html, "pair_style kolmogorov/crespi/full"_pair_kolmogorov_crespi_full.html. diff --git a/doc/src/pair_style.txt b/doc/src/pair_style.txt index f6fcd110d8..516c20b564 100644 --- a/doc/src/pair_style.txt +++ b/doc/src/pair_style.txt @@ -147,6 +147,7 @@ accelerated styles exist. "dpd/fdt/energy"_pair_dpd_fdt.html - DPD for constant energy and enthalpy "dpd/tstat"_pair_dpd.html - pair-wise DPD thermostatting "dsmc"_pair_dsmc.html - Direct Simulation Monte Carlo (DSMC) +"drip"_pair_drip.html - Dihedral-angle-corrected registry-dependent inter-layer potential (DRIP) "eam"_pair_eam.html - embedded atom method (EAM) "eam/alloy"_pair_eam.html - alloy EAM "eam/cd"_pair_eam.html - concentration-dependent EAM @@ -174,7 +175,7 @@ accelerated styles exist. "kolmogorov/crespi/full"_pair_kolmogorov_crespi_full.html - Kolmogorov-Crespi (KC) potential with no simplifications "kolmogorov/crespi/z"_pair_kolmogorov_crespi_z.html - Kolmogorov-Crespi (KC) potential with normals along z-axis "lcbop"_pair_lcbop.html - long-range bond-order potential (LCBOP) -"lebedeva/z"_pair_lebedeva_z.html - Lebedeva inter-layer potential for graphene with normals along z-axis +"lebedeva/z"_pair_lebedeva_z.html - Lebedeva interlayer potential for graphene with normals along z-axis "lennard/mdf"_pair_mdf.html - LJ potential in A/B form with a taper function "line/lj"_pair_line_lj.html - LJ potential between line segments "list"_pair_list.html - potential between pairs of atoms explicitly listed in an input file From 0a4b0cf01909c3f9a1302fd4e42c42ea5eba3e77 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 5 May 2019 09:20:10 -0400 Subject: [PATCH 21/24] add pair style drip to .gitignore --- src/.gitignore | 2 ++ 1 file changed, 2 insertions(+) diff --git a/src/.gitignore b/src/.gitignore index 27f4f8a64c..3702c5ad18 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -782,6 +782,8 @@ /pair_dpd_mt.h /pair_dsmc.cpp /pair_dsmc.h +/pair_drip.cpp +/pair_drip.h /pair_eam.cpp /pair_eam.h /pair_eam_alloy.cpp From f163d7dc9b8a779bb486b2ff162e529d86b76b7c Mon Sep 17 00:00:00 2001 From: Mingjian Wen Date: Sun, 5 May 2019 08:56:15 -0500 Subject: [PATCH 22/24] typo fix --- doc/src/pair_style.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/pair_style.txt b/doc/src/pair_style.txt index 516c20b564..ea0c029321 100644 --- a/doc/src/pair_style.txt +++ b/doc/src/pair_style.txt @@ -147,7 +147,7 @@ accelerated styles exist. "dpd/fdt/energy"_pair_dpd_fdt.html - DPD for constant energy and enthalpy "dpd/tstat"_pair_dpd.html - pair-wise DPD thermostatting "dsmc"_pair_dsmc.html - Direct Simulation Monte Carlo (DSMC) -"drip"_pair_drip.html - Dihedral-angle-corrected registry-dependent inter-layer potential (DRIP) +"drip"_pair_drip.html - Dihedral-angle-corrected registry-dependent interlayer potential (DRIP) "eam"_pair_eam.html - embedded atom method (EAM) "eam/alloy"_pair_eam.html - alloy EAM "eam/cd"_pair_eam.html - concentration-dependent EAM From da6e576ffd0eee5c99d87b684b8322e52c8197dc Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 5 May 2019 10:17:45 -0400 Subject: [PATCH 23/24] silence warnings about unused variables and parameters, minor tweaks --- src/USER-MISC/pair_drip.cpp | 21 ++++++++------------- src/USER-MISC/pair_drip.h | 8 ++++---- 2 files changed, 12 insertions(+), 17 deletions(-) diff --git a/src/USER-MISC/pair_drip.cpp b/src/USER-MISC/pair_drip.cpp index 8922594c79..118c033b5c 100644 --- a/src/USER-MISC/pair_drip.cpp +++ b/src/USER-MISC/pair_drip.cpp @@ -13,7 +13,7 @@ /* ---------------------------------------------------------------------- Contributing author: Mingjian Wen (University of Minnesota) - e-mail: wenxx151@umn.edu + e-mail: wenxx151@umn.edu, wenxx151@gmail.com This implements the DRIP model as described in M. Wen, S. Carr, S. Fang, E. Kaxiras, and E. B. Tadmor, @@ -115,7 +115,7 @@ void PairDRIP::allocate() global settings ------------------------------------------------------------------------- */ -void PairDRIP::settings(int narg, char **arg) +void PairDRIP::settings(int narg, char ** /* arg */) { if (narg != 0) error->all(FLERR,"Illegal pair_style command"); if (strcmp(force->pair_style,"hybrid/overlay")!=0) @@ -351,9 +351,8 @@ void PairDRIP::read_file(char *filename) void PairDRIP::compute(int eflag, int vflag) { - int i,j,ii,jj,inum,jnum,itype,jtype,k,l,kk,ll; - tagint itag,jtag; - double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair,r,rsq; + int i,j,ii,jj,inum,jnum,itype,jtype; + double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,rsq; int *ilist,*jlist,*numneigh,**firstneigh; double ni[DIM]; @@ -365,7 +364,6 @@ void PairDRIP::compute(int eflag, int vflag) double **x = atom->x; double **f = atom->f; int *type = atom->type; - tagint *tag = atom->tag; int nlocal = atom->nlocal; int newton_pair = force->newton_pair; @@ -381,7 +379,6 @@ void PairDRIP::compute(int eflag, int vflag) if (nearest3neigh[i][0] == -1) { continue; } - itag = tag[i]; xtmp = x[i][0]; ytmp = x[i][1]; ztmp = x[i][2]; @@ -401,7 +398,6 @@ void PairDRIP::compute(int eflag, int vflag) continue; } jtype = map[type[j]]; - jtag = tag[j]; delx = x[j][0] - xtmp; dely = x[j][1] - ytmp; @@ -417,7 +413,7 @@ void PairDRIP::compute(int eflag, int vflag) double fj[DIM] = {0., 0., 0.}; double rvec[DIM] = {delx, dely, delz}; - double phi_attr = calc_attractive(i,j,p, rsq, rvec, fi, fj); + double phi_attr = calc_attractive(p, rsq, rvec, fi, fj); double phi_repul = calc_repulsive(i, j, p, rsq, rvec, ni, dni_dri, dni_drnb1, dni_drnb2, dni_drnb3, fi, fj); @@ -457,8 +453,8 @@ if (vflag_fdotr) Attractive part, i.e. the r^(-6) part ------------------------------------------------------------------------- */ -double PairDRIP::calc_attractive(int const i, int const j, Param& p, - double const rsq, double const *rvec, double *const fi, double *const fj) +double PairDRIP::calc_attractive(Param& p, double const rsq, double const *rvec, + double *const fi, double *const fj) { double const z0 = p.z0; double const A = p.A; @@ -617,7 +613,7 @@ double PairDRIP::calc_repulsive(int const i, int const j, Param& p, void PairDRIP::find_nearest3neigh() { - int i, j, ii, jj, n, allnum, inum, jnum, itype, jtype, size; + int i, j, ii, jj, allnum, inum, jnum, itype, jtype, size; double xtmp, ytmp, ztmp, delx, dely, delz, rsq; int *ilist, *jlist, *numneigh, **firstneigh; @@ -644,7 +640,6 @@ void PairDRIP::find_nearest3neigh() memory->grow(nearest3neigh, size, 3, "pair:nearest3neigh"); } - n = 0; xtmp = x[i][0]; ytmp = x[i][1]; ztmp = x[i][2]; diff --git a/src/USER-MISC/pair_drip.h b/src/USER-MISC/pair_drip.h index 3035d88ad8..0a8f90dfc2 100644 --- a/src/USER-MISC/pair_drip.h +++ b/src/USER-MISC/pair_drip.h @@ -70,8 +70,8 @@ protected: void allocate(); // DRIP specific functions - double calc_attractive(int const, int const, Param&, double const, - double const *, double *const, double *const); + double calc_attractive(Param&, double const, double const *, + double *const, double *const); double calc_repulsive(int const, int const, Param&, double const, double const *, double const *, V3 const *, V3 const *, V3 const *, @@ -105,12 +105,12 @@ protected: double *const, V3 *const, V3 *const, V3 *const); // inline functions - inline double dot(double const *x, double const *y) + inline double dot(double const *x, double const *y) const { return x[0]*y[0]+x[1]*y[1]+x[2]*y[2]; } - inline void mat_dot_vec(V3 const *X, double const *y, double *const z) + inline void mat_dot_vec(V3 const *X, double const *y, double *const z) const { for (int k = 0; k < 3; k++) { z[k] = X[k][0]*y[0]+X[k][1]*y[1]+X[k][2]*y[2]; From 2f580380a4a29bf6c163fa77cc3681927203923e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 9 May 2019 12:29:38 -0400 Subject: [PATCH 24/24] adjust drip potential example for new requirements for pair style rebo. recreate log files --- examples/USER/misc/drip/C.drip | 20 +- examples/USER/misc/drip/CH.airebo | 37595 ---------------- examples/USER/misc/drip/CH.rebo | 1 + examples/USER/misc/drip/in.CH_drip | 2 +- examples/USER/misc/drip/in.C_drip | 2 +- ...+.in.CH_drip => log.30Apr19.CH_drip.g++.1} | 52 +- .../USER/misc/drip/log.30Apr19.CH_drip.g++.4 | 111 + ...g++.in.C_drip => log.30Apr19.C_drip.g++.1} | 32 +- .../USER/misc/drip/log.30Apr19.C_drip.g++.4 | 111 + 9 files changed, 270 insertions(+), 37656 deletions(-) mode change 100644 => 120000 examples/USER/misc/drip/C.drip delete mode 100644 examples/USER/misc/drip/CH.airebo create mode 120000 examples/USER/misc/drip/CH.rebo rename examples/USER/misc/drip/{log.4May2019.g++.in.CH_drip => log.30Apr19.CH_drip.g++.1} (60%) create mode 100644 examples/USER/misc/drip/log.30Apr19.CH_drip.g++.4 rename examples/USER/misc/drip/{log.4May2019.g++.in.C_drip => log.30Apr19.C_drip.g++.1} (79%) create mode 100644 examples/USER/misc/drip/log.30Apr19.C_drip.g++.4 diff --git a/examples/USER/misc/drip/C.drip b/examples/USER/misc/drip/C.drip deleted file mode 100644 index 74e006d682..0000000000 --- a/examples/USER/misc/drip/C.drip +++ /dev/null @@ -1,19 +0,0 @@ -# DATE: 2019-04-19 CONTRIBUTOR: Mingjian Wen, wenxx151@umn.edu -# -# Parameters of the Dihedral-angle-corrected registry-dependent interlayer (DRIP) -# potential for multilayer graphene structures. -# -# Cite as M. Wen, S. Carr, S. Fang, E. Kaxiras, and E. B. Tadmor, Phys. Rev. B, 98, 235404 (2018). - - -# C0 C2 C4 C delta lambda A z0 B eta rho_cut r_cut normal_cut -C C 1.1598e-02 1.2981e-02 3.2515e-02 7.8151e-03 8.3679e-01 2.7158 2.2216e-02 3.34 7.6799e-03 1.1432 1.562 12.0 3.7 - - -# C0, C2, C4, C, A, and B in [eV] -# delta, z0, eta, rho_cut, r_cut, and normal_cut in [Angstrom] -# lambda in [1/Angstrom] -# -# "normal_cut" is a parameter not present in the Wen paper, but specific to the -# LAMMPS implementation, which is used to find the 3 nearest neighbors of an -# atom to construct the normal. diff --git a/examples/USER/misc/drip/C.drip b/examples/USER/misc/drip/C.drip new file mode 120000 index 0000000000..44959e2423 --- /dev/null +++ b/examples/USER/misc/drip/C.drip @@ -0,0 +1 @@ +../../../../potentials/C.drip \ No newline at end of file diff --git a/examples/USER/misc/drip/CH.airebo b/examples/USER/misc/drip/CH.airebo deleted file mode 100644 index c89077194f..0000000000 --- a/examples/USER/misc/drip/CH.airebo +++ /dev/null @@ -1,37595 +0,0 @@ -# DATE: 2011-10-25 CONTRIBUTOR: Ase Henry, ase@gatech.edu CITATION: Stuart, Tutein and Harrison, J Chem Phys, 112, 6472-6486 (2000) -# AIREBO Brenner/Stuart potential -# Cite as S. J. Stuart, A. B. Tutein, J. A. Harrison, -# "A reactive potential for hydrocarbons with intermolecular interactions", -# J. Chem. Phys. 112 (2000) 6472-6486. - -1.7 rcmin_CC -1.3 rcmin_CH -1.1 rcmin_HH -2.0 rcmax_CC -1.8 rcmax_CH -1.7 rcmax_HH -2.0 rcmaxp_CC -1.6 rcmaxp_CH -1.7 rcmaxp_HH -0.1 smin -2.0 Nmin -3.0 Nmax -3.2 NCmin -3.7 NCmax -0.3134602960832605 Q_CC -0.3407757282257080 Q_CH -0.370 Q_HH -4.746539060659529 alpha_CC -4.102549828548784 alpha_CH -3.536 alpha_HH -10953.54416216992 A_CC -149.940987228812 A_CH -31.6731 A_HH -12388.79197798375 BIJc_CC1 -17.56740646508968 BIJc_CC2 -30.71493208065162 BIJc_CC3 -32.35518665873256 BIJc_CH1 -0.0 BIJc_CH2 -0.0 BIJc_CH3 -28.2297 BIJc_HH1 -0.0 BIJc_HH2 -0.0 BIJc_HH3 -4.720452312717397 Beta_CC1 -1.433213249951261 Beta_CC2 -1.382691250599169 Beta_CC3 -1.434458059249837 Beta_CH1 -0.0 Beta_CH2 -0.0 Beta_CH3 -1.708 Beta_HH1 -1.0 Beta_HH2 -1.0 Beta_HH3 -0.0 rho_CC -1.09 rho_CH -0.7415887 rho_HH -3.4 rcLJmin_CC -3.025 rcLJmin_CH -2.65 rcLJmin_HH -3.816370964 rcLJmax_CC -3.395447696 rcLJmax_CH -2.974524428 rcLJmax_HH -0.77 bLJmin_CC -0.75 bLJmin_CH -0.32 bLJmin_HH -0.81 bLJmax_CC -0.9 bLJmax_CH -0.42 bLJmax_HH -0.002843732471143 epsilon_CC -0.002064935027177 epsilon_CH -0.001499422575693 epsilon_HH -3.4 sigma_CC -3.025 sigma_CH -2.65 sigma_HH -0.3078851086 epsilonT_CCCC -0.1786600912 epsilonT_CCCH -0.1249753356 epsilonT_HCCH - -# gC1 and gC2 - -5 --1.0 --0.6666666667 --0.5 --0.3333333333 -1.0 - - 0.2816950000 - 1.0627430000 - 2.1363075000 - 2.5334145000 - 1.5544035000 - 0.3862485000 - 0.2827390000 - 1.0718770000 - 2.1681365000 - 2.5885710000 - 1.6019100000 - 0.4025160000 - 0.6900250000 - 5.4601600000 - 23.0108000000 - 54.9086400000 - 68.6124000000 - 34.7051520000 - 0.2718560918 - 0.4892740137 - -0.4328177539 - -0.5616817383 - 1.2708702246 - -0.0375008379 - - 0.2816950000 - 1.0627430000 - 2.1363075000 - 2.5334145000 - 1.5544035000 - 0.3862485000 - 0.2827390000 - 1.0718770000 - 2.1681365000 - 2.5885710000 - 1.6019100000 - 0.4025160000 - 0.6900250000 - 5.4601600000 - 23.0108000000 - 54.9086400000 - 68.6124000000 - 34.7051520000 - 0.3754514434 - 1.4072691309 - 2.2551320117 - 2.0288747461 - 1.4269207324 - 0.5063519355 - -# gH - -4 --1.0 --0.8333333333 --0.5 -1.0 - - 270.4568000026 - 1549.6358000143 - 3781.7719000316 - 4582.1544000348 - 2721.4308000191 - 630.6336000042 - 16.9534406250 - -21.0823875000 - -102.4683000000 - 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0.0000000000 - 0.0000000000 - 0.0000000000 - 0.0000000000 - 0.0000000000 - 0.0000000000 - 0.0000000000 - 0.0000000000 - 0.0000000000 - 0.0000000000 - 0.0000000000 - 0.0000000000 - 0.0000000000 - 0.0000000000 - 0.0000000000 - 0.0000000000 - 0.0000000000 - 0.0000000000 - 0.0000000000 - 0.0000000000 - 0.0000000000 - 0.0000000000 - 0.0000000000 - 0.0000000000 - 0.0000000000 - 0.0000000000 - 0.0000000000 - 0.0000000000 - 0.0000000000 - 0.0000000000 - 0.0000000000 - 0.0000000000 - 0.0000000000 - 0.0000000000 - 0.0000000000 - 0.0000000000 - 0.0000000000 - 0.0000000000 - 0.0000000000 - 0.0000000000 - 0.0000000000 - 0.0000000000 - 0.0000000000 - 0.0000000000 - 0.0000000000 - 0.0000000000 - 0.0000000000 diff --git a/examples/USER/misc/drip/CH.rebo b/examples/USER/misc/drip/CH.rebo new file mode 120000 index 0000000000..c5a6a40100 --- /dev/null +++ b/examples/USER/misc/drip/CH.rebo @@ -0,0 +1 @@ +../../../../potentials/CH.rebo \ No newline at end of file diff --git a/examples/USER/misc/drip/in.CH_drip b/examples/USER/misc/drip/in.CH_drip index e7acd98bab..cf67fae639 100644 --- a/examples/USER/misc/drip/in.CH_drip +++ b/examples/USER/misc/drip/in.CH_drip @@ -12,7 +12,7 @@ read_data data.CH # potential pair_style hybrid/overlay drip rebo pair_coeff * * drip C.drip C NULL # only applies to species 1, i.e. C -pair_coeff * * rebo CH.airebo C H # species 1 is C and species 2 is H +pair_coeff * * rebo CH.rebo C H # species 1 is C and species 2 is H compute peratom all pe/atom diff --git a/examples/USER/misc/drip/in.C_drip b/examples/USER/misc/drip/in.C_drip index 5c277300ab..0b66d0b9f7 100644 --- a/examples/USER/misc/drip/in.C_drip +++ b/examples/USER/misc/drip/in.C_drip @@ -12,7 +12,7 @@ read_data data.C # potential pair_style hybrid/overlay drip rebo pair_coeff * * drip C.drip C -pair_coeff * * rebo CH.airebo C +pair_coeff * * rebo CH.rebo C compute peratom all pe/atom diff --git a/examples/USER/misc/drip/log.4May2019.g++.in.CH_drip b/examples/USER/misc/drip/log.30Apr19.CH_drip.g++.1 similarity index 60% rename from examples/USER/misc/drip/log.4May2019.g++.in.CH_drip rename to examples/USER/misc/drip/log.30Apr19.CH_drip.g++.1 index 466a8403ea..9aad2cd22f 100644 --- a/examples/USER/misc/drip/log.4May2019.g++.in.CH_drip +++ b/examples/USER/misc/drip/log.30Apr19.CH_drip.g++.1 @@ -1,4 +1,6 @@ -LAMMPS (29 Mar 2019) +LAMMPS (30 Apr 2019) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) + using 1 OpenMP thread(s) per MPI task # Define unit set and class of atomic model units metal atom_style molecular @@ -16,16 +18,16 @@ read_data data.CH 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 1 = max # of special neighbors - special bonds CPU = 0.000221014 secs - read_data CPU = 0.00603986 secs + special bonds CPU = 0.000152826 secs + read_data CPU = 0.000973701 secs # potential pair_style hybrid/overlay drip rebo pair_coeff * * drip C.drip C NULL # only applies to species 1, i.e. C Reading potential file C.drip with DATE: 2019-04-19 -pair_coeff * * rebo CH.airebo C H # species 1 is C and species 2 is H -Reading potential file CH.airebo with DATE: 2011-10-25 +pair_coeff * * rebo CH.rebo C H # species 1 is C and species 2 is H +Reading potential file CH.rebo with DATE: 2018-7-3 compute peratom all pe/atom @@ -40,7 +42,7 @@ dump_modify id sort id # minimize energy minimize 1.0e-15 1.0e-15 100 100 -WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) +WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 @@ -60,36 +62,36 @@ Neighbor list info ... bin: standard Per MPI rank memory allocation (min/avg/max) = 12.92 | 12.92 | 12.92 Mbytes Step Temp E_pair E_mol TotEng Press Volume - 0 0 -2883.1071 0 -2883.1071 366130.38 2779.5956 - 10 0 -3229.1892 0 -3229.1892 -19780.166 2779.5956 - 20 0 -3268.3574 0 -3268.3574 -15169.468 2779.5956 - 30 0 -3270.013 0 -3270.013 -19827.419 2779.5956 - 40 0 -3270.1341 0 -3270.1341 -20652.569 2779.5956 - 50 0 -3270.2612 0 -3270.2612 -22644.747 2779.5956 - 57 0 -3270.2819 0 -3270.2819 -23254.995 2779.5956 -Loop time of 3.06624 on 1 procs for 57 steps with 545 atoms + 0 0 -2884.3731 0 -2884.3731 366196.9 2779.5956 + 10 0 -3240.4807 0 -3240.4807 -20237.368 2779.5956 + 20 0 -3281.0671 0 -3281.0671 -13303.696 2779.5956 + 30 0 -3282.2176 0 -3282.2176 -19187.215 2779.5956 + 40 0 -3282.4004 0 -3282.4004 -21740.059 2779.5956 + 50 0 -3282.4755 0 -3282.4755 -22659.554 2779.5956 + 57 0 -3282.5011 0 -3282.5011 -23313.198 2779.5956 +Loop time of 3.04218 on 1 procs for 57 steps with 545 atoms -99.3% CPU use with 1 MPI tasks x no OpenMP threads +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = - -2883.10712045 -3270.28039929 -3270.28192718 - Force two-norm initial, final = 114.766 0.235428 - Force max component initial, final = 12.0195 0.0484347 - Final line search alpha, max atom move = 1 0.0484347 - Iterations, force evaluations = 57 101 + -2884.37307546 -3282.49993222 -3282.5010627 + Force two-norm initial, final = 115.342 0.193154 + Force max component initial, final = 12.0934 0.03617 + Final line search alpha, max atom move = 1 0.03617 + Iterations, force evaluations = 57 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 3.0539 | 3.0539 | 3.0539 | 0.0 | 99.60 -Bond | 4.1485e-05 | 4.1485e-05 | 4.1485e-05 | 0.0 | 0.00 +Pair | 3.0291 | 3.0291 | 3.0291 | 0.0 | 99.57 +Bond | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0019863 | 0.0019863 | 0.0019863 | 0.0 | 0.06 -Output | 0.0070152 | 0.0070152 | 0.0070152 | 0.0 | 0.23 +Comm | 0.0016081 | 0.0016081 | 0.0016081 | 0.0 | 0.05 +Output | 0.0079796 | 0.0079796 | 0.0079796 | 0.0 | 0.26 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0.003321 | | | 0.11 +Other | | 0.003517 | | | 0.12 Nlocal: 545 ave 545 max 545 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/misc/drip/log.30Apr19.CH_drip.g++.4 b/examples/USER/misc/drip/log.30Apr19.CH_drip.g++.4 new file mode 100644 index 0000000000..9d439bca45 --- /dev/null +++ b/examples/USER/misc/drip/log.30Apr19.CH_drip.g++.4 @@ -0,0 +1,111 @@ +LAMMPS (30 Apr 2019) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) + using 1 OpenMP thread(s) per MPI task +# Define unit set and class of atomic model +units metal +atom_style molecular + +# BC +boundary p p s + +# read config +read_data data.CH + triclinic box = (0 0 0) to (24.65 21.3475 30) with tilt (12.325 0 0) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 545 atoms + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000135422 secs + read_data CPU = 0.00368595 secs + + +# potential +pair_style hybrid/overlay drip rebo +pair_coeff * * drip C.drip C NULL # only applies to species 1, i.e. C +Reading potential file C.drip with DATE: 2019-04-19 +pair_coeff * * rebo CH.rebo C H # species 1 is C and species 2 is H +Reading potential file CH.rebo with DATE: 2018-7-3 + + +compute peratom all pe/atom + +# set what thermodynamic information to print to log +thermo 10 # print every 1 timestep + +# set what information to write to dump file +dump id all custom 1 lammps.dump id type x y z fx fy fz c_peratom +dump_modify id every 10 format line "%d %d %13.5e %13.5e %13.5e %13.5e %13.5e %13.5e %13.5e" +dump_modify id sort id + +# minimize energy +minimize 1.0e-15 1.0e-15 100 100 +WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 17.7 + ghost atom cutoff = 17.7 + binsize = 8.85, bins = 5 3 1 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair drip, perpetual, skip from (2) + attributes: full, newton on, ghost + pair build: skip/ghost + stencil: none + bin: none + (2) pair rebo, perpetual + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 11.03 | 11.1 | 11.16 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 0 -2884.3731 0 -2884.3731 366196.9 2779.5956 + 10 0 -3240.4807 0 -3240.4807 -20237.368 2779.5956 + 20 0 -3281.0671 0 -3281.0671 -13303.696 2779.5956 + 30 0 -3282.2176 0 -3282.2176 -19187.216 2779.5956 + 40 0 -3282.4004 0 -3282.4004 -21740.027 2779.5956 + 50 0 -3282.4753 0 -3282.4753 -22682.604 2779.5956 + 57 0 -3282.5023 0 -3282.5023 -23355.081 2779.5956 +Loop time of 1.66218 on 4 procs for 57 steps with 545 atoms + +99.0% CPU use with 4 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = max force evaluations + Energy initial, next-to-last, final = + -2884.37307546 -3282.50070864 -3282.50227121 + Force two-norm initial, final = 115.342 0.228488 + Force max component initial, final = 12.0934 0.03365 + Final line search alpha, max atom move = 1 0.03365 + Iterations, force evaluations = 57 100 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.5571 | 1.5945 | 1.6314 | 2.3 | 95.93 +Bond | 2.265e-05 | 2.9087e-05 | 3.4571e-05 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.020248 | 0.05608 | 0.092328 | 11.8 | 3.37 +Output | 0.0053282 | 0.0054213 | 0.0056982 | 0.2 | 0.33 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.006172 | | | 0.37 + +Nlocal: 136.25 ave 177 max 100 min +Histogram: 2 0 0 0 0 0 0 0 1 1 +Nghost: 2874.75 ave 2912 max 2835 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 73530.5 ave 73544 max 73517 min +Histogram: 1 0 0 0 1 1 0 0 0 1 + +Total # of neighbors = 294122 +Ave neighs/atom = 539.673 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + +Total wall time: 0:00:01 diff --git a/examples/USER/misc/drip/log.4May2019.g++.in.C_drip b/examples/USER/misc/drip/log.30Apr19.C_drip.g++.1 similarity index 79% rename from examples/USER/misc/drip/log.4May2019.g++.in.C_drip rename to examples/USER/misc/drip/log.30Apr19.C_drip.g++.1 index 44619014c1..6f19cee048 100644 --- a/examples/USER/misc/drip/log.4May2019.g++.in.C_drip +++ b/examples/USER/misc/drip/log.30Apr19.C_drip.g++.1 @@ -1,4 +1,6 @@ -LAMMPS (29 Mar 2019) +LAMMPS (30 Apr 2019) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) + using 1 OpenMP thread(s) per MPI task # Define unit set and class of atomic model units metal atom_style molecular @@ -16,16 +18,16 @@ read_data data.C 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 1 = max # of special neighbors - special bonds CPU = 0.000164032 secs - read_data CPU = 0.00137401 secs + special bonds CPU = 0.000912905 secs + read_data CPU = 0.00252986 secs # potential pair_style hybrid/overlay drip rebo pair_coeff * * drip C.drip C Reading potential file C.drip with DATE: 2019-04-19 -pair_coeff * * rebo CH.airebo C -Reading potential file CH.airebo with DATE: 2011-10-25 +pair_coeff * * rebo CH.rebo C +Reading potential file CH.rebo with DATE: 2018-7-3 compute peratom all pe/atom @@ -39,7 +41,7 @@ dump_modify id sort id # minimize energy minimize 1.0e-15 1.0e-15 100 100 -WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) +WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 @@ -66,14 +68,14 @@ Step Temp E_pair E_mol TotEng Press Volume 40 0 -2967.0888 0 -2967.0888 -29997.486 2052.0534 50 0 -2967.0896 0 -2967.0896 -30072.387 2052.0534 51 0 -2967.0896 0 -2967.0896 -30076.548 2052.0534 -Loop time of 2.89944 on 1 procs for 51 steps with 400 atoms +Loop time of 2.93337 on 1 procs for 51 steps with 400 atoms -99.6% CPU use with 1 MPI tasks x no OpenMP threads +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = - -2941.05486168 -2967.08958346 -2967.08962043 + -2941.05486197 -2967.08958376 -2967.08962073 Force two-norm initial, final = 35.5666 0.0471918 Force max component initial, final = 6.23617 0.0050012 Final line search alpha, max atom move = 1 0.0050012 @@ -82,13 +84,13 @@ Minimization stats: MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 2.8899 | 2.8899 | 2.8899 | 0.0 | 99.67 -Bond | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.00 +Pair | 2.9239 | 2.9239 | 2.9239 | 0.0 | 99.68 +Bond | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.001483 | 0.001483 | 0.001483 | 0.0 | 0.05 -Output | 0.0055339 | 0.0055339 | 0.0055339 | 0.0 | 0.19 +Comm | 0.0010808 | 0.0010808 | 0.0010808 | 0.0 | 0.04 +Output | 0.0059283 | 0.0059283 | 0.0059283 | 0.0 | 0.20 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0.002449 | | | 0.08 +Other | | 0.002466 | | | 0.08 Nlocal: 400 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -105,4 +107,4 @@ Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 -Total wall time: 0:00:02 +Total wall time: 0:00:03 diff --git a/examples/USER/misc/drip/log.30Apr19.C_drip.g++.4 b/examples/USER/misc/drip/log.30Apr19.C_drip.g++.4 new file mode 100644 index 0000000000..54f9462b59 --- /dev/null +++ b/examples/USER/misc/drip/log.30Apr19.C_drip.g++.4 @@ -0,0 +1,111 @@ +LAMMPS (30 Apr 2019) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) + using 1 OpenMP thread(s) per MPI task +# Define unit set and class of atomic model +units metal +atom_style molecular + +# BC +boundary p p s + +# read config +read_data data.C + triclinic box = (0 0 0) to (24.65 21.3475 30) with tilt (12.325 0 0) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 400 atoms + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.0003407 secs + read_data CPU = 0.00411105 secs + + +# potential +pair_style hybrid/overlay drip rebo +pair_coeff * * drip C.drip C +Reading potential file C.drip with DATE: 2019-04-19 +pair_coeff * * rebo CH.rebo C +Reading potential file CH.rebo with DATE: 2018-7-3 + +compute peratom all pe/atom + +# set what thermodynamic information to print to log +thermo 10 # print every 1 timestep + +# set what information to write to dump file +dump id all custom 1 lammps.dump id type x y z fx fy fz c_peratom +dump_modify id every 10 format line "%d %d %13.5e %13.5e %13.5e %13.5e %13.5e %13.5e %13.5e" +dump_modify id sort id + +# minimize energy +minimize 1.0e-15 1.0e-15 100 100 +WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 17.7 + ghost atom cutoff = 17.7 + binsize = 8.85, bins = 5 3 1 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair drip, perpetual + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard + (2) pair rebo, perpetual, copy from (1) + attributes: full, newton on, ghost + pair build: copy + stencil: none + bin: none +WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:934) +Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.77 | 10.83 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 0 -2941.0549 0 -2941.0549 -52204.715 2052.0534 + 10 0 -2966.9787 0 -2966.9787 -29717.01 2052.0534 + 20 0 -2967.0695 0 -2967.0695 -29614.636 2052.0534 + 30 0 -2967.0859 0 -2967.0859 -29867.385 2052.0534 + 40 0 -2967.0888 0 -2967.0888 -29997.486 2052.0534 + 50 0 -2967.0896 0 -2967.0896 -30072.387 2052.0534 + 51 0 -2967.0896 0 -2967.0896 -30076.548 2052.0534 +Loop time of 1.47901 on 4 procs for 51 steps with 400 atoms + +99.1% CPU use with 4 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = max force evaluations + Energy initial, next-to-last, final = + -2941.05486197 -2967.08958376 -2967.08962073 + Force two-norm initial, final = 35.5666 0.0471918 + Force max component initial, final = 6.23617 0.0050012 + Final line search alpha, max atom move = 1 0.0050012 + Iterations, force evaluations = 51 101 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.4314 | 1.4405 | 1.4548 | 0.8 | 97.40 +Bond | 1.955e-05 | 2.265e-05 | 2.4796e-05 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.014506 | 0.029363 | 0.038964 | 5.5 | 1.99 +Output | 0.00424 | 0.0043345 | 0.0046172 | 0.2 | 0.29 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.004772 | | | 0.32 + +Nlocal: 100 ave 100 max 100 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 2132 ave 2132 max 2132 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 73530.5 ave 73544 max 73517 min +Histogram: 1 0 0 0 1 1 0 0 0 1 + +Total # of neighbors = 294122 +Ave neighs/atom = 735.305 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + +Total wall time: 0:00:01