From 4f4b18ab7ea4b70fa69fd9011c57044a2f69808b Mon Sep 17 00:00:00 2001 From: Daniele Date: Thu, 11 Nov 2021 16:06:42 +0100 Subject: [PATCH 01/20] addig smatb pairs --- src/pair_smatb.cpp | 579 ++++++++++++++++++++++++++++++++++++++ src/pair_smatb.h | 98 +++++++ src/pair_smatb_single.cpp | 540 +++++++++++++++++++++++++++++++++++ src/pair_smatb_single.h | 92 ++++++ 4 files changed, 1309 insertions(+) create mode 100644 src/pair_smatb.cpp create mode 100644 src/pair_smatb.h create mode 100644 src/pair_smatb_single.cpp create mode 100644 src/pair_smatb_single.h diff --git a/src/pair_smatb.cpp b/src/pair_smatb.cpp new file mode 100644 index 0000000000..5e2fd5839f --- /dev/null +++ b/src/pair_smatb.cpp @@ -0,0 +1,579 @@ +#include +#include +#include +#include +#include "pair_smatb.h" +#include "atom.h" +#include "force.h" +#include "comm.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "memory.h" +#include "error.h" + +//#define DR_DEBUG +#ifdef DR_DEBUG +#include +#include +#endif //DR_DEBUG + +using namespace LAMMPS_NS; + +#define MAXLINE 1024 + +PairSMATB::PairSMATB(LAMMPS *lmp) + : Pair(lmp), + nmax(0), + on_eb(nullptr), + r0(nullptr), + p(nullptr), + A(nullptr), + q(nullptr), + QSI(nullptr), + cutOffStart(nullptr), + cutOffEnd(nullptr), + cutOffEnd2(nullptr), + a3(nullptr), a4(nullptr), a5(nullptr), + x3(nullptr), x4(nullptr), x5(nullptr) { + single_enable = 0; // 1 if single() routine exists + restartinfo = 1; // 1 if pair style writes restart info + respa_enable = 0; // 1 if inner/middle/outer rRESPA routines + one_coeff = 0; // 1 if allows only one coeff * * call + manybody_flag = 1; // 1 if a manybody potential + no_virial_fdotr_compute = 0; // 1 if does not invoke virial_fdotr_compute() + writedata = 1; // 1 if writes coeffs to data file + ghostneigh = 0; // 1 if pair style needs neighbors of ghosts + + // set comm size needed by this Pair + comm_forward = 1; + comm_reverse = 1; +} + +PairSMATB::~PairSMATB() { + if (copymode) { + return; + } + memory->destroy(on_eb); + if (allocated) { + memory->destroy(setflag); + memory->destroy(cutsq); + + memory->destroy(r0); + memory->destroy(p); + memory->destroy(A); + memory->destroy(q); + memory->destroy(QSI); + memory->destroy(cutOffStart); + memory->destroy(cutOffEnd); + memory->destroy(cutOffEnd2); + memory->destroy(a5); + memory->destroy(a4); + memory->destroy(a5); + memory->destroy(x5); + memory->destroy(x4); + memory->destroy(x3); + } +} + +void PairSMATB::compute(int eflag, int vflag) {//workhorse routine that computes pairwise interactions + //eflag means compute energy + //vflag means compute virial + int i,j,ii,jj,jnum,itype,jtype; + double xtmp,ytmp,ztmp,del[3],fpair; + double dijsq,dij; + double espo, aexpp, qsiexpq, eb_i, Fb, Fr; + double polyval, polyval2, polyval3, polyval4, polyval5; + //sets up the flags for energy caclulations + if (eflag || vflag) { + ev_setup(eflag,vflag); + eng_vdwl = 0; + } else { + evflag = vflag_fdotr = eflag_global = eflag_atom = 0; + } + + // grow on_eb array if necessary + // need to be atom->nmax in length + + if (atom->nmax > nmax) { + nmax = atom->nmax; + memory->grow(on_eb,nmax,"pair_smatb:on_eb"); + } + + double **x = atom->x; + double **f = atom->f; + int *type = atom->type; + int nlocal = atom->nlocal; + int nall = nlocal + atom->nghost; + + int newton_pair = force->newton_pair; + + // zero out on_eb + if (newton_pair) { + memset(on_eb, 0, nall * sizeof(on_eb[0])); + } else { + memset(on_eb, 0, nlocal * sizeof(on_eb[0])); + } + + int inum = list->inum; + int *ilist = list->ilist; + int *jlist; + int *numneigh = list->numneigh; + int **firstneigh = list->firstneigh; + + //FIRST LOOP: CALCULATES the squared bounding energy and accumulate it in on_eb for each atom + for (ii = 0; ii < inum; ++ii) { + i = ilist[ii]; + 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]; + del[0] = xtmp - x[j][0]; + del[1] = ytmp - x[j][1]; + del[2] = ztmp - x[j][2]; + dijsq = del[0]*del[0] + del[1]*del[1] + del[2]*del[2]; + + if ( dijsq < cutOffEnd2[itype][jtype] ) { + dij = sqrt (dijsq); + if ( dij < cutOffStart[itype][jtype] ) { + qsiexpq = (QSI[itype][jtype]*QSI[itype][jtype]) * exp(2.0*q[itype][jtype]*(1.0 - dij/r0[itype][jtype])); + } else { + polyval = dij-cutOffEnd[itype][jtype]; + polyval3 = polyval*polyval*polyval; + polyval4 = polyval3*polyval; + polyval5 = polyval4*polyval; + qsiexpq = x5[itype][jtype]*polyval5+x4[itype][jtype]*polyval4+x3[itype][jtype]*polyval3; + qsiexpq = qsiexpq* qsiexpq; + } + on_eb[i]+=qsiexpq; + //if (newton_pair || j < nlocal) { + on_eb[j]+=qsiexpq; + //} + } + } + } + + //communicate the squared bounding energy between the various bins + + comm->reverse_comm_pair(this); + + //Support Loop: take the square root of the bounding energy and accumulate it in the energy accumulator if needed + // the store the reciprocal in on_eb in order to not do it in the SECOND LOOP + + for (ii = 0; ii < inum; ++ii) { + i = ilist[ii]; + if (i < nlocal){ + eb_i=sqrt(on_eb[i]); + if (eb_i!=0.0) { + on_eb[i]=1.0/eb_i; + } else { + on_eb[i] = 0.0; + } + //if needed the bounding energy is accumulated: + if (eflag_either) { + if (eflag_atom) { + eatom[i] -= eb_i; + } + if (eflag_global) { + eng_vdwl -= eb_i; + } + } + } + } + //this communication stores the denominators in the ghosts atoms, this is needed because of how forces are calculated + comm->forward_comm_pair(this); + + //SECOND LOOP: given on_eb[i] calculates forces and energies + for (ii = 0; ii < inum; ++ii) { + i = ilist[ii]; + 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]; + + del[0] = xtmp - x[j][0]; + del[1] = ytmp - x[j][1]; + del[2] = ztmp - x[j][2]; + + dijsq = del[0]*del[0] + del[1]*del[1] + del[2]*del[2]; + if ( dijsq < cutOffEnd2[itype][jtype] ) { + dij = sqrt (dijsq); + if ( dij < cutOffStart[itype][jtype] ) { + espo = 1.0 - dij/r0[itype][jtype]; + aexpp = exp(p[itype][jtype]*espo)*A[itype][jtype]; + Fr = (2.0*aexpp)*(p[itype][jtype]/r0[itype][jtype]); + qsiexpq = (QSI[itype][jtype]*QSI[itype][jtype]) * exp(2.0*q[itype][jtype]*espo); + Fb = -qsiexpq * q[itype][jtype]/r0[itype][jtype]; + } else { + polyval = dij-cutOffEnd[itype][jtype]; + polyval2 = polyval*polyval; + polyval3 = polyval2*polyval; + polyval4 = polyval3*polyval; + polyval5 = polyval4*polyval; + aexpp = a5[itype][jtype]*polyval5+a4[itype][jtype]*polyval4+a3[itype][jtype]*polyval3; + Fr = -2.0*(5.0*a5[itype][jtype]*polyval4+4.0*a4[itype][jtype]*polyval3+3.0*a3[itype][jtype]*polyval2); + qsiexpq = x5[itype][jtype]*polyval5+x4[itype][jtype]*polyval4+x3[itype][jtype]*polyval3; + Fb = ((5.0*x5[itype][jtype]*polyval4+4.0*x4[itype][jtype]*polyval3+3.0*x3[itype][jtype]*polyval2))*qsiexpq; + } + //if needed the repulsive energy is accumulated: + if (eflag_either) { + if (eflag_atom) { + eatom[i] += aexpp; + if (newton_pair || j < nlocal) { + eatom[j] += aexpp; + } + } + if (eflag_global) { + if (newton_pair || j < nlocal) { + eng_vdwl += 2.0*(aexpp); + } else { + eng_vdwl += aexpp; + } + } + } + //calculates the module of the pair energy between i and j + fpair = (Fb*(on_eb[i]+on_eb[j]) + Fr)/dij; + + f[i][0] += del[0]*fpair; + f[i][1] += del[1]*fpair; + f[i][2] += del[2]*fpair; + if (newton_pair || j < nlocal) { + f[j][0] -= del[0]*fpair; + f[j][1] -= del[1]*fpair; + f[j][2] -= del[2]*fpair; + } + if (vflag_atom) { + ev_tally(i, j, nlocal, newton_pair, + 0.0, 0.0,//Energy is tally'd in the other parts of the potential + fpair, del[0], del[1], del[2]); + } + } + + } + } + if (vflag_fdotr) virial_fdotr_compute(); +} + +/* ---------------------------------------------------------------------- + global settings + ------------------------------------------------------------------------- */ + +void PairSMATB::settings(int narg, char **) {//reads the input script line with arguments you define + if (narg > 0) error->all(FLERR,"Illegal pair_style command: smatb accepts no options"); +} + +/* ---------------------------------------------------------------------- + allocate all arrays + ------------------------------------------------------------------------- */ + +void PairSMATB::allocate() { + int n = atom->ntypes; + int natoms=atom->natoms; + + memory->create(setflag, n+1, n+1, "pair_smatb: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_smatb:cutsq"); + + + //memory->create is needed to make a false nxn array on a n^2x1 line of data + memory->create(r0, n+1, n+1, "pair_smatb:r0"); + memory->create(p, n+1, n+1, "pair_smatb:p"); + memory->create(A, n+1, n+1, "pair_smatb:A"); + memory->create(q, n+1, n+1, "pair_smatb:q"); + memory->create(QSI, n+1, n+1, "pair_smatb:QSI"); + memory->create(cutOffStart, n+1, n+1, "pair_smatb:cutOffStart"); + memory->create(cutOffEnd, n+1, n+1, "pair_smatb:cutOffEnd"); + memory->create(cutOffEnd2, n+1, n+1, "pair_smatb:cutOffEnd2"); + memory->create(a3, n+1, n+1, "pair_smatb:a1"); + memory->create(a4, n+1, n+1, "pair_smatb:a2"); + memory->create(a5, n+1, n+1, "pair_smatb:a5"); + memory->create(x3, n+1, n+1, "pair_smatb:x1"); + memory->create(x4, n+1, n+1, "pair_smatb:x2"); + memory->create(x5, n+1, n+1, "pair_smatb:x3"); + + allocated = 1; +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs + ------------------------------------------------------------------------- */ + +void PairSMATB::coeff(int narg, char **arg) {//set coefficients for one i,j type pair + if (!allocated) { + allocate(); + } + if (narg != 9) { + error->all(FLERR,"Incorrect args for pair coefficients:\n SMATB needs \"i j r0 p q A QSI CO_start CO_end\""); + } + int ilo,ihi,jlo,jhi; + utils::bounds(FLERR,arg[0],1,atom->ntypes,ilo,ihi,error); + utils::bounds(FLERR,arg[1],1,atom->ntypes,jlo,jhi,error); + //reading parameters from input + double myr0 = utils::numeric(FLERR,arg[2],false,lmp), + myp = utils::numeric(FLERR,arg[3],false,lmp), + myq = utils::numeric(FLERR,arg[4],false,lmp), + myA = utils::numeric(FLERR,arg[5],false,lmp), + myQSI = utils::numeric(FLERR,arg[6],false,lmp), + mycutOffStart = utils::numeric(FLERR,arg[7],false,lmp), + mycutOffEnd = utils::numeric(FLERR,arg[8],false,lmp); + int count = 0; + + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo,i); j <= jhi; j++) { + r0[i][j] = myr0; + p[i][j] = myp; + A[i][j] = myA; + q[i][j] = myq; + QSI[i][j] = myQSI; + cutOffStart[i][j] = mycutOffStart; + cutOffEnd[i][j] = mycutOffEnd; + + setflag[i][j] = 1; + + count++; + } + } + + if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients"); + +} + +/* ---------------------------------------------------------------------- + init specific to this pair style + ------------------------------------------------------------------------- */ +/* + void PairSMATB::init_style() {//initialization specific to this pair style + neighbor->request(this,instance_me); + } +*/ + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i + ------------------------------------------------------------------------- */ + +double PairSMATB::init_one(int i, int j) {//perform initialization for one i,j type pair + if (setflag[i][j] == 0) { + ///@todo implement smatb mixing rules + cutOffStart[i][j] = MIN(cutOffStart[i][i],cutOffStart[j][j]); + cutOffEnd[i][j] = MAX(cutOffEnd[i][i],cutOffEnd[j][j]); + + error->all(FLERR,"All pair coeffs are not set"); + } + //calculating the polynomial linking to zero + double es = cutOffEnd[i][j] - cutOffStart[i][j]; + double es2 = es*es; + double es3 = es2*es; + + //variables for poly for p and A + double expp = A[i][j] * exp(p[i][j]*(1.-cutOffStart[i][j]/r0[i][j])); + double ap = -1./es3; + double bp = p[i][j]/(r0[i][j]*es2); + double cp = -(p[i][j]*p[i][j])/(es*r0[i][j]*r0[i][j]); + + a5[i][j]= expp * (12.*ap + 6.*bp + cp)/(2.*es2); + a4[i][j]= expp * (15.*ap + 7.*bp + cp)/es; + a3[i][j]= expp * (20.*ap + 8.*bp + cp)/2.; + + //variables for poly for q and qsi + double expq = QSI[i][j]*exp(q[i][j]*(1.-cutOffStart[i][j]/r0[i][j])); + double aq = -1/es3; + double bq = q[i][j]/(es2*r0[i][j]); + double cq = -(q[i][j]*q[i][j])/(es*r0[i][j]*r0[i][j]); + + x5[i][j] = expq * (12.*aq + 6.*bq + cq)/(2.*es2); + x4[i][j] = expq * (15.*aq + 7.*bq + cq)/es; + x3[i][j] = expq * (20.*aq + 8.*bq + cq)/2.; + + cutOffEnd2[i][j] = cutOffEnd[i][j] * cutOffEnd[i][j]; + if ( i!=j ) { + setflag[j][i] = 1; + cutOffEnd2[j][i] = cutOffEnd2[i][j]; + + r0[j][i] = r0[i][j]; + p[j][i] = p[i][j]; + q[j][i] = q[i][j]; + A[j][i] = A[i][j]; + QSI[j][i] = QSI[i][j]; + cutOffStart[j][i] = cutOffStart[i][j]; + cutOffEnd[j][i] = cutOffEnd[i][j]; + + a3[j][i] = a3[i][j]; + a4[j][i] = a4[i][j]; + a5[j][i] = a5[i][j]; + x3[j][i] = x3[i][j]; + x4[j][i] = x4[i][j]; + x5[j][i] = x5[i][j]; + } +#ifdef DR_DEBUG + std::cout << i << " " << j <me; + size_t result; + if (me == 0) { + result = fread(&offset_flag,sizeof(int),1,fp); + result = fread(&mix_flag, sizeof(int),1,fp); + result = fread(&tail_flag, sizeof(int),1,fp); + } + MPI_Bcast(&offset_flag, 1,MPI_INT,0,world); + MPI_Bcast(&mix_flag, 1,MPI_INT,0,world); + MPI_Bcast(&tail_flag, 1,MPI_INT,0,world); +} + +void PairSMATB::write_restart(FILE *fp) { + write_restart_settings(fp); + //"I J r0 p q A QSI CO_start CO_end" + int i,j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + fwrite(&setflag[i][j], sizeof(int), 1,fp); + if (setflag[i][j]) { + fwrite(&r0[i][j], sizeof(double),1,fp); + fwrite(&p[i][j], sizeof(double),1,fp); + fwrite(&q[i][j], sizeof(double),1,fp); + fwrite(&A[i][j], sizeof(double),1,fp); + fwrite(&QSI[i][j], sizeof(double),1,fp); + fwrite(&cutOffStart[i][j],sizeof(double),1,fp); + fwrite(&cutOffEnd[i][j], sizeof(double),1,fp); + } + } + //maybe we need to save also the values of the various polynomials +} + +void PairSMATB::read_restart(FILE *fp) { + read_restart_settings(fp); + allocate(); + size_t result; + + int i,j; + int me = comm->me; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + if (me == 0) { + result = fread(&setflag[i][j],sizeof(int),1,fp); + } + MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); + if (setflag[i][j]) { + if (me == 0) { + result = fread(&r0[i][j], sizeof(double),1,fp); + result = fread(&p[i][j], sizeof(double),1,fp); + result = fread(&q[i][j], sizeof(double),1,fp); + result = fread(&A[i][j], sizeof(double),1,fp); + result = fread(&QSI[i][j], sizeof(double),1,fp); + result = fread(&cutOffStart[i][j],sizeof(double),1,fp); + result = fread(&cutOffEnd[i][j], sizeof(double),1,fp); + } + MPI_Bcast(&r0[i][j], 1,MPI_DOUBLE,0,world); + MPI_Bcast(&p[i][j], 1,MPI_DOUBLE,0,world); + MPI_Bcast(&q[i][j], 1,MPI_DOUBLE,0,world); + MPI_Bcast(&A[i][j], 1,MPI_DOUBLE,0,world); + MPI_Bcast(&QSI[i][j], 1,MPI_DOUBLE,0,world); + MPI_Bcast(&cutOffStart[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cutOffEnd[i][j], 1,MPI_DOUBLE,0,world); + } + } +} + +void PairSMATB::write_data(FILE *fp) { + //smatb needs I J r0 p q A QSI CO_start CO_end + for (int i = 1; i <= atom->ntypes; i++) { + fprintf(fp,"%d %g %g %g %g %g %g %g\n", + i, r0[i][i], p[i][i], q[i][i], A[i][i], QSI[i][i], cutOffStart[i][i], cutOffEnd[i][i]); + } +} + +void PairSMATB::write_data_all(FILE *fp) { + for (int i = 1; i <= atom->ntypes; i++) { + for (int j = i; j <= atom->ntypes; j++) { + fprintf(fp,"%d %d %g %g %g %g %g %g %g\n", + i, j, r0[i][j], p[i][j], q[i][j], A[i][j], QSI[i][j], cutOffStart[i][j], cutOffEnd[i][j]); + } + } +} + diff --git a/src/pair_smatb.h b/src/pair_smatb.h new file mode 100644 index 0000000000..3013a1d40e --- /dev/null +++ b/src/pair_smatb.h @@ -0,0 +1,98 @@ +/* -*- c++ -*- ---------------------------------------------------------- + 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. + + This style is written by Daniele Rapetti (iximiel@gmail.com) + ------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS +// clang-format off +PairStyle(smatb,PairSMATB) +// clang-format on +#else + +#ifndef LMP_PAIR_SMATB_H +#define LMP_PAIR_SMATB_H + +#include "pair.h" + +namespace LAMMPS_NS { + + + class PairSMATB : public Pair { + public: + PairSMATB(class LAMMPS *); + virtual ~PairSMATB(); + void compute(int, int);//workhorse routine that computes pairwise interactions + /* + void compute_inner(); + void compute_middle(); + void compute_outer(int, int);*/ + void settings(int, char **);//reads the input script line with arguments you define + void coeff(int, char **);//set coefficients for one i,j type pair + //void init_style();//initialization specific to this pair style + double init_one(int, int);//perform initialization for one i,j type pair + //double single(int, int, int, int, double, double, double, double &);//force and energy of a single pairwise interaction between 2 atoms + + void write_restart(FILE *); + void read_restart(FILE *); + void write_restart_settings(FILE *); + void read_restart_settings(FILE *); + void write_data(FILE *); + void write_data_all(FILE *); + + virtual int pack_forward_comm(int, int *, double *, int, int *); + virtual void unpack_forward_comm(int, int, double *); + virtual int pack_reverse_comm(int, int, double *); + virtual void unpack_reverse_comm(int, int *, double *); + protected: + virtual void allocate(); + int nmax; // allocated size of per-atom arrays + double *on_eb; //allocated to store up caclulation values + double **r0; // interaction radius, user-given + double **p, **A, **q, **QSI; // parameters user-given + double **cutOffStart, **cutOffEnd;//cut offs, user given + double **cutOffEnd2; //squared cut off end, calculated + double **a3, **a4, **a5; //polynomial for cutoff linking to zero: Ae^p substitution + double **x3, **x4, **x5; //polynomial for cutoff linking to zero: QSIe^q substitution + /* latex form of the potential (R_c is cutOffEnd, \Xi is QSI): + + E_i = + \sum_{j,R_{ij}\leq R_c} A e^{-p \lrt{\frac{R_{ij}}{R_{0}}-1}} + -\sqrt{\sum_{j,R_{ij}\leq R_c}\Xi^2 e^{-2q\lrt{\frac{R_{ij}}{R_{0}}-1}}}. + + NB::this form does not have the polynomial link to 0 for the cut off + */ + }; + +} + +#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: Cannot open EAM potential file %s + + The specified EAM potential file cannot be opened. Check that the + path and name are correct. + +*/ diff --git a/src/pair_smatb_single.cpp b/src/pair_smatb_single.cpp new file mode 100644 index 0000000000..3430ec1e73 --- /dev/null +++ b/src/pair_smatb_single.cpp @@ -0,0 +1,540 @@ +#include +#include +#include +#include +#include "pair_smatb_single.h" +#include "atom.h" +#include "force.h" +#include "comm.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "memory.h" +#include "error.h" + +//#define DR_DEBUG +#ifdef DR_DEBUG +#include +#include +#endif //DR_DEBUG + +using namespace LAMMPS_NS; + +#define MAXLINE 1024 + +PairSMATBSingle::PairSMATBSingle(LAMMPS *lmp) + : Pair(lmp), + nmax(0), + on_eb(nullptr), + r0(0), + p(0), + A(0), + q(0), + QSI(0), + cutOffStart(0), + cutOffEnd(0), + cutOffEnd2(0), + a3(0), a4(0), a5(0), + x3(0), x4(0), x5(0) { + single_enable = 0; // 1 if single() routine exists + restartinfo = 1; // 1 if pair style writes restart info + respa_enable = 0; // 1 if inner/middle/outer rRESPA routines + one_coeff = 0; // 1 if allows only one coeff * * call + manybody_flag = 1; // 1 if a manybody potential + no_virial_fdotr_compute = 0; // 1 if does not invoke virial_fdotr_compute() + writedata = 1; // 1 if writes coeffs to data file + ghostneigh = 0; // 1 if pair style needs neighbors of ghosts + + // set comm size needed by this Pair + comm_forward = 1; + comm_reverse = 1; +} + +PairSMATBSingle::~PairSMATBSingle() { + if (copymode) { + return; + } + memory->destroy(on_eb); + if (allocated) { + memory->destroy(setflag); + memory->destroy(cutsq); + } +} + +void PairSMATBSingle::compute(int eflag, int vflag) {//workhorse routine that computes pairwise interactions + //eflag means compute energy + //vflag means compute virial + int i,j,ii,jj,jnum;//,itype,jtype; + double xtmp,ytmp,ztmp,del[3],fpair; + double dijsq,dij; + double espo, aexpp, qsiexpq, eb_i, Fb, Fr; + double polyval, polyval2, polyval3, polyval4, polyval5; + //sets up the flags for energy caclulations + if (eflag || vflag) { + ev_setup(eflag,vflag); + eng_vdwl = 0; + } else { + evflag = vflag_fdotr = eflag_global = eflag_atom = 0; + } + + // grow on_eb array if necessary + // need to be atom->nmax in length + + if (atom->nmax > nmax) { + nmax = atom->nmax; + memory->grow(on_eb,nmax,"pair_smatb:on_eb"); + } + + double **x = atom->x; + double **f = atom->f; + int *type = atom->type; + int nlocal = atom->nlocal; + int nall = nlocal + atom->nghost; + + int newton_pair = force->newton_pair; + + // zero out on_eb + if (newton_pair) { + memset(on_eb, 0, nall * sizeof(on_eb[0])); + } else { + memset(on_eb, 0, nlocal * sizeof(on_eb[0])); + } + + int inum = list->inum; + int *ilist = list->ilist; + int *jlist; + int *numneigh = list->numneigh; + int **firstneigh = list->firstneigh; + + //FIRST LOOP: CALCULATES the squared bounding energy and accumulate it in on_eb for each atom + for (ii = 0; ii < inum; ++ii) { + i = ilist[ii]; + 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]; + del[0] = xtmp - x[j][0]; + del[1] = ytmp - x[j][1]; + del[2] = ztmp - x[j][2]; + dijsq = del[0]*del[0] + del[1]*del[1] + del[2]*del[2]; + + if ( dijsq < cutOffEnd2 ) { + dij = sqrt (dijsq); + if ( dij < cutOffStart ) { + qsiexpq = (QSI*QSI) * exp(2.0*q*(1.0 - dij/r0)); + } else { + polyval = dij-cutOffEnd; + polyval3 = polyval*polyval*polyval; + polyval4 = polyval3*polyval; + polyval5 = polyval4*polyval; + qsiexpq = x5*polyval5+x4*polyval4+x3*polyval3; + qsiexpq = qsiexpq* qsiexpq; + } + on_eb[i]+=qsiexpq; + //if (newton_pair || j < nlocal) { + on_eb[j]+=qsiexpq; + //} + } + } + } + + //communicate the squared bounding energy between the various bins + + comm->reverse_comm_pair(this); + + //Support Loop: take the square root of the bounding energy and accumulate it in the energy accumulator if needed + // the store the reciprocal in on_eb in order to not do it in the SECOND LOOP + + for (ii = 0; ii < inum; ++ii) { + i = ilist[ii]; + if (i < nlocal){ + eb_i=sqrt(on_eb[i]); + if (eb_i!=0.0) { + on_eb[i]=1.0/eb_i; + } else { + on_eb[i] = 0.0; + } + //if needed the bounding energy is accumulated: + if (eflag_either) { + if (eflag_atom) { + eatom[i] -= eb_i; + } + if (eflag_global) { + eng_vdwl -= eb_i; + } + } + } + } + //this communication stores the denominators in the ghosts atoms, this is needed because of how forces are calculated + comm->forward_comm_pair(this); + + //SECOND LOOP: given on_eb[i] calculates forces and energies + for (ii = 0; ii < inum; ++ii) { + i = ilist[ii]; + 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]; + + del[0] = xtmp - x[j][0]; + del[1] = ytmp - x[j][1]; + del[2] = ztmp - x[j][2]; + + dijsq = del[0]*del[0] + del[1]*del[1] + del[2]*del[2]; + if ( dijsq < cutOffEnd2 ) { + dij = sqrt (dijsq); + if ( dij < cutOffStart ) { + espo = 1.0 - dij/r0; + aexpp = exp(p*espo)*A; + Fr = (2.0*aexpp)*(p/r0); + qsiexpq = (QSI*QSI) * exp(2.0*q*espo); + Fb = -qsiexpq * q/r0; + } else { + polyval = dij-cutOffEnd; + polyval2 = polyval*polyval; + polyval3 = polyval2*polyval; + polyval4 = polyval3*polyval; + polyval5 = polyval4*polyval; + aexpp = a5*polyval5+a4*polyval4+a3*polyval3; + Fr = -2.0*(5.0*a5*polyval4+4.0*a4*polyval3+3.0*a3*polyval2); + qsiexpq = x5*polyval5+x4*polyval4+x3*polyval3; + Fb = ((5.0*x5*polyval4+4.0*x4*polyval3+3.0*x3*polyval2))*qsiexpq; + } + //if needed the repulsive energy is accumulated: + if (eflag_either) { + if (eflag_atom) { + eatom[i] += aexpp; + if (newton_pair || j < nlocal) { + eatom[j] += aexpp; + } + } + if (eflag_global) { + if (newton_pair || j < nlocal) { + eng_vdwl += 2.0*(aexpp); + } else { + eng_vdwl += aexpp; + } + } + } + //calculates the module of the pair energy between i and j + fpair = (Fb*(on_eb[i]+on_eb[j]) + Fr)/dij; + + f[i][0] += del[0]*fpair; + f[i][1] += del[1]*fpair; + f[i][2] += del[2]*fpair; + if (newton_pair || j < nlocal) { + f[j][0] -= del[0]*fpair; + f[j][1] -= del[1]*fpair; + f[j][2] -= del[2]*fpair; + } + if (vflag_atom) { + ev_tally(i, j, nlocal, newton_pair, + 0.0, 0.0,//Energy is tally'd in the other parts of the potential + fpair, del[0], del[1], del[2]); + } + } + + } + } + if (vflag_fdotr) virial_fdotr_compute(); +} + +/* ---------------------------------------------------------------------- + global settings + ------------------------------------------------------------------------- */ + +void PairSMATBSingle::settings(int narg, char **) {//reads the input script line with arguments you define + if (narg > 0) error->all(FLERR,"Illegal pair_style command: smatb accepts no options"); +} + +/* ---------------------------------------------------------------------- + allocate all arrays + ------------------------------------------------------------------------- */ + +void PairSMATBSingle::allocate() { + int n = atom->ntypes; + int natoms=atom->natoms; + + memory->create(setflag, n+1, n+1, "pair_smatb: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_smatb:cutsq"); + + allocated = 1; +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs + ------------------------------------------------------------------------- */ + +void PairSMATBSingle::coeff(int narg, char **arg) {//set coefficients for one i,j type pair + if (!allocated) { + allocate(); + } + if (narg != 9) { + error->all(FLERR,"Incorrect args for pair coefficients:\n SMATB needs \"i j r0 p q A QSI CO_start CO_end\""); + } + int ilo,ihi,jlo,jhi; + utils::bounds(FLERR,arg[0],1,atom->ntypes,ilo,ihi,error); + utils::bounds(FLERR,arg[1],1,atom->ntypes,jlo,jhi,error); + //reading parameters from input + double myr0 = utils::numeric(FLERR,arg[2],false,lmp), + myp = utils::numeric(FLERR,arg[3],false,lmp), + myq = utils::numeric(FLERR,arg[4],false,lmp), + myA = utils::numeric(FLERR,arg[5],false,lmp), + myQSI = utils::numeric(FLERR,arg[6],false,lmp), + mycutOffStart = utils::numeric(FLERR,arg[7],false,lmp), + mycutOffEnd = utils::numeric(FLERR,arg[8],false,lmp); + int count = 0; + + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo,i); j <= jhi; j++) { + r0 = myr0; + p = myp; + A = myA; + q = myq; + QSI = myQSI; + cutOffStart = mycutOffStart; + cutOffEnd = mycutOffEnd; + setflag[i][j] = 1; + + count++; + } + } + + if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients"); + +} + +/* ---------------------------------------------------------------------- + init specific to this pair style + ------------------------------------------------------------------------- */ +/* + void PairSMATBSingle::init_style() {//initialization specific to this pair style + neighbor->request(this,instance_me); + } +*/ + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i + ------------------------------------------------------------------------- */ + +double PairSMATBSingle::init_one(int i, int j) {//perform initialization for one i,j type pair + if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set"); + //calculating the polynomial linking to zero + double es = cutOffEnd - cutOffStart; + double es2 = es*es; + double es3 = es2*es; + + //variables for poly for p and A + double expp = A * exp(p*(1.-cutOffStart/r0)); + double ap = -1./es3; + double bp = p/(r0*es2); + double cp = -(p*p)/(es*r0*r0); + + a5= expp * (12.*ap + 6.*bp + cp)/(2.*es2); + a4= expp * (15.*ap + 7.*bp + cp)/es; + a3= expp * (20.*ap + 8.*bp + cp)/2.; + + //variables for poly for q and qsi + double expq = QSI*exp(q*(1.-cutOffStart/r0)); + double aq = -1/es3; + double bq = q/(es2*r0); + double cq = -(q*q)/(es*r0*r0); + + x5 = expq * (12.*aq + 6.*bq + cq)/(2.*es2); + x4 = expq * (15.*aq + 7.*bq + cq)/es; + x3 = expq * (20.*aq + 8.*bq + cq)/2.; + + cutOffEnd2 = cutOffEnd * cutOffEnd; + if ( i!=j ) { + setflag[j][i] = 1; + cutOffEnd2 = cutOffEnd2; + + r0 = r0; + p = p; + q = q; + A = A; + QSI = QSI; + cutOffStart = cutOffStart; + cutOffEnd = cutOffEnd; + + a3 = a3; + a4 = a4; + a5 = a5; + x3 = x3; + x4 = x4; + x5 = x5; + } +#ifdef DR_DEBUG + std::cout << i << " " << j <me; + size_t result; + if (me == 0) { + result = fread(&offset_flag,sizeof(int),1,fp); + result = fread(&mix_flag, sizeof(int),1,fp); + result = fread(&tail_flag, sizeof(int),1,fp); + } + MPI_Bcast(&offset_flag, 1,MPI_INT,0,world); + MPI_Bcast(&mix_flag, 1,MPI_INT,0,world); + MPI_Bcast(&tail_flag, 1,MPI_INT,0,world); +} + +void PairSMATBSingle::write_restart(FILE *fp) { + write_restart_settings(fp); + //"I J r0 p q A QSI CO_start CO_end" + int i,j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + fwrite(&setflag[i][j], sizeof(int), 1,fp); + if (setflag[i][j]) { + fwrite(&r0, sizeof(double),1,fp); + fwrite(&p, sizeof(double),1,fp); + fwrite(&q, sizeof(double),1,fp); + fwrite(&A, sizeof(double),1,fp); + fwrite(&QSI, sizeof(double),1,fp); + fwrite(&cutOffStart,sizeof(double),1,fp); + fwrite(&cutOffEnd, sizeof(double),1,fp); + } + } + //maybe we need to save also the values of the various polynomials +} + +void PairSMATBSingle::read_restart(FILE *fp) { + read_restart_settings(fp); + allocate(); + size_t result; + + int i,j; + int me = comm->me; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + if (me == 0) { + result = fread(&setflag[i][j],sizeof(int),1,fp); + } + MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); + if (setflag[i][j]) { + if (me == 0) { + result = fread(&r0, sizeof(double),1,fp); + result = fread(&p, sizeof(double),1,fp); + result = fread(&q, sizeof(double),1,fp); + result = fread(&A, sizeof(double),1,fp); + result = fread(&QSI, sizeof(double),1,fp); + result = fread(&cutOffStart,sizeof(double),1,fp); + result = fread(&cutOffEnd, sizeof(double),1,fp); + } + MPI_Bcast(&r0, 1,MPI_DOUBLE,0,world); + MPI_Bcast(&p, 1,MPI_DOUBLE,0,world); + MPI_Bcast(&q, 1,MPI_DOUBLE,0,world); + MPI_Bcast(&A, 1,MPI_DOUBLE,0,world); + MPI_Bcast(&QSI, 1,MPI_DOUBLE,0,world); + MPI_Bcast(&cutOffStart,1,MPI_DOUBLE,0,world); + MPI_Bcast(&cutOffEnd, 1,MPI_DOUBLE,0,world); + } + } +} + +void PairSMATBSingle::write_data(FILE *fp) { + //smatb needs I J r0 p q A QSI CO_start CO_end + for (int i = 1; i <= atom->ntypes; i++) { + fprintf(fp,"%d %g %g %g %g %g %g %g\n", + i, r0, p, q, A, QSI, cutOffStart, cutOffEnd); + } +} + +void PairSMATBSingle::write_data_all(FILE *fp) { + for (int i = 1; i <= atom->ntypes; i++) { + for (int j = i; j <= atom->ntypes; j++) { + fprintf(fp,"%d %d %g %g %g %g %g %g %g\n", + i, j, r0, p, q, A, QSI, cutOffStart, cutOffEnd); + } + } +} + diff --git a/src/pair_smatb_single.h b/src/pair_smatb_single.h new file mode 100644 index 0000000000..774578f395 --- /dev/null +++ b/src/pair_smatb_single.h @@ -0,0 +1,92 @@ +/* -*- c++ -*- ---------------------------------------------------------- + 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. + + This style is written by Daniele Rapetti (iximiel@gmail.com) + ------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS +// clang-format off +PairStyle(smatb/single,PairSMATBSingle) +// clang-format on +#else + +#ifndef LMP_PAIR_SMATBSINGLE_H +#define LMP_PAIR_SMATBSINGLE_H + +#include "pair.h" + +namespace LAMMPS_NS { + + + class PairSMATBSingle : public Pair { + public: + // public variables so USER-ATC package can access them + + PairSMATBSingle(class LAMMPS *); + virtual ~PairSMATBSingle(); + void compute(int, int);//workhorse routine that computes pairwise interactions + /* + void compute_inner(); + void compute_middle(); + void compute_outer(int, int);*/ + void settings(int, char **);//reads the input script line with arguments you define + void coeff(int, char **);//set coefficients for one i,j type pair + //void init_style();//initialization specific to this pair style + double init_one(int, int);//perform initialization for one i,j type pair + //double single(int, int, int, int, double, double, double, double &);//force and energy of a single pairwise interaction between 2 atoms + + virtual void write_restart(FILE *); + virtual void read_restart(FILE *); + virtual void write_restart_settings(FILE *); + virtual void read_restart_settings(FILE *); + virtual void write_data(FILE *); + virtual void write_data_all(FILE *); + + virtual int pack_forward_comm(int, int *, double *, int, int *); + virtual void unpack_forward_comm(int, int, double *); + virtual int pack_reverse_comm(int , int , double *); + virtual void unpack_reverse_comm(int , int *, double *); + protected: + virtual void allocate(); + int nmax; // allocated size of per-atom arrays + double *on_eb; //allocated to store up caclulation values + double r0; // interaction radius, user-given + double p, A, q, QSI; // parameters user-given + double cutOffStart, cutOffEnd;//cut offs, user given + double cutOffEnd2; //squared cut off end, calculated + double a3, a4, a5; //polynomial for cutoff linking to zero: Ae^p substitution + double x3, x4, x5; //polynomial for cutoff linking to zero: QSIe^q substitution + }; + +} + +#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: Cannot open EAM potential file %s + + The specified EAM potential file cannot be opened. Check that the + path and name are correct. + +*/ From 1c0e6578b6663b21743dcac0c4982995ea5418b4 Mon Sep 17 00:00:00 2001 From: Daniele Date: Thu, 11 Nov 2021 16:12:26 +0100 Subject: [PATCH 02/20] changed some comments --- src/pair_smatb.cpp | 537 +++++++++++++++++++------------------- src/pair_smatb.h | 80 +++--- src/pair_smatb_single.cpp | 493 +++++++++++++++++----------------- src/pair_smatb_single.h | 82 +++--- 4 files changed, 578 insertions(+), 614 deletions(-) diff --git a/src/pair_smatb.cpp b/src/pair_smatb.cpp index 5e2fd5839f..32e4e91a8d 100644 --- a/src/pair_smatb.cpp +++ b/src/pair_smatb.cpp @@ -1,58 +1,58 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, 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. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- +This pair style is written by Daniele Rapetti (iximiel@gmail.com) +------------------------------------------------------------------------- */ +#include "pair_smatb.h" +#include "atom.h" +#include "comm.h" +#include "error.h" +#include "force.h" +#include "memory.h" +#include "neigh_list.h" +#include "neighbor.h" #include #include #include #include -#include "pair_smatb.h" -#include "atom.h" -#include "force.h" -#include "comm.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "memory.h" -#include "error.h" - -//#define DR_DEBUG -#ifdef DR_DEBUG -#include -#include -#endif //DR_DEBUG using namespace LAMMPS_NS; #define MAXLINE 1024 -PairSMATB::PairSMATB(LAMMPS *lmp) - : Pair(lmp), - nmax(0), - on_eb(nullptr), - r0(nullptr), - p(nullptr), - A(nullptr), - q(nullptr), - QSI(nullptr), - cutOffStart(nullptr), - cutOffEnd(nullptr), - cutOffEnd2(nullptr), - a3(nullptr), a4(nullptr), a5(nullptr), - x3(nullptr), x4(nullptr), x5(nullptr) { - single_enable = 0; // 1 if single() routine exists - restartinfo = 1; // 1 if pair style writes restart info - respa_enable = 0; // 1 if inner/middle/outer rRESPA routines - one_coeff = 0; // 1 if allows only one coeff * * call - manybody_flag = 1; // 1 if a manybody potential - no_virial_fdotr_compute = 0; // 1 if does not invoke virial_fdotr_compute() - writedata = 1; // 1 if writes coeffs to data file - ghostneigh = 0; // 1 if pair style needs neighbors of ghosts +PairSMATB::PairSMATB(LAMMPS *lmp) : + Pair(lmp), nmax(0), on_eb(nullptr), r0(nullptr), p(nullptr), A(nullptr), q(nullptr), + QSI(nullptr), cutOffStart(nullptr), cutOffEnd(nullptr), cutOffEnd2(nullptr), a3(nullptr), + a4(nullptr), a5(nullptr), x3(nullptr), x4(nullptr), x5(nullptr) +{ + single_enable = 0; // 1 if single() routine exists + restartinfo = 1; // 1 if pair style writes restart info + respa_enable = 0; // 1 if inner/middle/outer rRESPA routines + one_coeff = 0; // 1 if allows only one coeff * * call + manybody_flag = 1; // 1 if a manybody potential + no_virial_fdotr_compute = 0; // 1 if does not invoke virial_fdotr_compute() + writedata = 1; // 1 if writes coeffs to data file + ghostneigh = 0; // 1 if pair style needs neighbors of ghosts // set comm size needed by this Pair comm_forward = 1; comm_reverse = 1; } -PairSMATB::~PairSMATB() { - if (copymode) { - return; - } +PairSMATB::~PairSMATB() +{ + if (copymode) { return; } memory->destroy(on_eb); if (allocated) { memory->destroy(setflag); @@ -75,17 +75,18 @@ PairSMATB::~PairSMATB() { } } -void PairSMATB::compute(int eflag, int vflag) {//workhorse routine that computes pairwise interactions +void PairSMATB::compute(int eflag, int vflag) +{ //workhorse routine that computes pairwise interactions //eflag means compute energy //vflag means compute virial - int i,j,ii,jj,jnum,itype,jtype; - double xtmp,ytmp,ztmp,del[3],fpair; - double dijsq,dij; + int i, j, ii, jj, jnum, itype, jtype; + double xtmp, ytmp, ztmp, del[3], fpair; + double dijsq, dij; double espo, aexpp, qsiexpq, eb_i, Fb, Fr; double polyval, polyval2, polyval3, polyval4, polyval5; //sets up the flags for energy caclulations if (eflag || vflag) { - ev_setup(eflag,vflag); + ev_setup(eflag, vflag); eng_vdwl = 0; } else { evflag = vflag_fdotr = eflag_global = eflag_atom = 0; @@ -96,14 +97,14 @@ void PairSMATB::compute(int eflag, int vflag) {//workhorse routine that computes if (atom->nmax > nmax) { nmax = atom->nmax; - memory->grow(on_eb,nmax,"pair_smatb:on_eb"); + memory->grow(on_eb, nmax, "pair_smatb:on_eb"); } double **x = atom->x; double **f = atom->f; - int *type = atom->type; + int *type = atom->type; int nlocal = atom->nlocal; - int nall = nlocal + atom->nghost; + int nall = nlocal + atom->nghost; int newton_pair = force->newton_pair; @@ -122,39 +123,41 @@ void PairSMATB::compute(int eflag, int vflag) {//workhorse routine that computes //FIRST LOOP: CALCULATES the squared bounding energy and accumulate it in on_eb for each atom for (ii = 0; ii < inum; ++ii) { - i = ilist[ii]; - xtmp = x[i][0]; - ytmp = x[i][1]; - ztmp = x[i][2]; + i = ilist[ii]; + 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 = jlist[jj]; j &= NEIGHMASK; jtype = type[j]; del[0] = xtmp - x[j][0]; del[1] = ytmp - x[j][1]; del[2] = ztmp - x[j][2]; - dijsq = del[0]*del[0] + del[1]*del[1] + del[2]*del[2]; + dijsq = del[0] * del[0] + del[1] * del[1] + del[2] * del[2]; - if ( dijsq < cutOffEnd2[itype][jtype] ) { - dij = sqrt (dijsq); - if ( dij < cutOffStart[itype][jtype] ) { - qsiexpq = (QSI[itype][jtype]*QSI[itype][jtype]) * exp(2.0*q[itype][jtype]*(1.0 - dij/r0[itype][jtype])); - } else { - polyval = dij-cutOffEnd[itype][jtype]; - polyval3 = polyval*polyval*polyval; - polyval4 = polyval3*polyval; - polyval5 = polyval4*polyval; - qsiexpq = x5[itype][jtype]*polyval5+x4[itype][jtype]*polyval4+x3[itype][jtype]*polyval3; - qsiexpq = qsiexpq* qsiexpq; - } - on_eb[i]+=qsiexpq; - //if (newton_pair || j < nlocal) { - on_eb[j]+=qsiexpq; - //} + if (dijsq < cutOffEnd2[itype][jtype]) { + dij = sqrt(dijsq); + if (dij < cutOffStart[itype][jtype]) { + qsiexpq = (QSI[itype][jtype] * QSI[itype][jtype]) * + exp(2.0 * q[itype][jtype] * (1.0 - dij / r0[itype][jtype])); + } else { + polyval = dij - cutOffEnd[itype][jtype]; + polyval3 = polyval * polyval * polyval; + polyval4 = polyval3 * polyval; + polyval5 = polyval4 * polyval; + qsiexpq = x5[itype][jtype] * polyval5 + x4[itype][jtype] * polyval4 + + x3[itype][jtype] * polyval3; + qsiexpq = qsiexpq * qsiexpq; + } + on_eb[i] += qsiexpq; + //if (newton_pair || j < nlocal) { + on_eb[j] += qsiexpq; + //} } } } @@ -167,22 +170,18 @@ void PairSMATB::compute(int eflag, int vflag) {//workhorse routine that computes // the store the reciprocal in on_eb in order to not do it in the SECOND LOOP for (ii = 0; ii < inum; ++ii) { - i = ilist[ii]; - if (i < nlocal){ - eb_i=sqrt(on_eb[i]); - if (eb_i!=0.0) { - on_eb[i]=1.0/eb_i; + i = ilist[ii]; + if (i < nlocal) { + eb_i = sqrt(on_eb[i]); + if (eb_i != 0.0) { + on_eb[i] = 1.0 / eb_i; } else { on_eb[i] = 0.0; } //if needed the bounding energy is accumulated: if (eflag_either) { - if (eflag_atom) { - eatom[i] -= eb_i; - } - if (eflag_global) { - eng_vdwl -= eb_i; - } + if (eflag_atom) { eatom[i] -= eb_i; } + if (eflag_global) { eng_vdwl -= eb_i; } } } } @@ -207,60 +206,63 @@ void PairSMATB::compute(int eflag, int vflag) {//workhorse routine that computes del[1] = ytmp - x[j][1]; del[2] = ztmp - x[j][2]; - dijsq = del[0]*del[0] + del[1]*del[1] + del[2]*del[2]; - if ( dijsq < cutOffEnd2[itype][jtype] ) { - dij = sqrt (dijsq); - if ( dij < cutOffStart[itype][jtype] ) { - espo = 1.0 - dij/r0[itype][jtype]; - aexpp = exp(p[itype][jtype]*espo)*A[itype][jtype]; - Fr = (2.0*aexpp)*(p[itype][jtype]/r0[itype][jtype]); - qsiexpq = (QSI[itype][jtype]*QSI[itype][jtype]) * exp(2.0*q[itype][jtype]*espo); - Fb = -qsiexpq * q[itype][jtype]/r0[itype][jtype]; - } else { - polyval = dij-cutOffEnd[itype][jtype]; - polyval2 = polyval*polyval; - polyval3 = polyval2*polyval; - polyval4 = polyval3*polyval; - polyval5 = polyval4*polyval; - aexpp = a5[itype][jtype]*polyval5+a4[itype][jtype]*polyval4+a3[itype][jtype]*polyval3; - Fr = -2.0*(5.0*a5[itype][jtype]*polyval4+4.0*a4[itype][jtype]*polyval3+3.0*a3[itype][jtype]*polyval2); - qsiexpq = x5[itype][jtype]*polyval5+x4[itype][jtype]*polyval4+x3[itype][jtype]*polyval3; - Fb = ((5.0*x5[itype][jtype]*polyval4+4.0*x4[itype][jtype]*polyval3+3.0*x3[itype][jtype]*polyval2))*qsiexpq; - } - //if needed the repulsive energy is accumulated: - if (eflag_either) { - if (eflag_atom) { - eatom[i] += aexpp; - if (newton_pair || j < nlocal) { - eatom[j] += aexpp; - } - } - if (eflag_global) { - if (newton_pair || j < nlocal) { - eng_vdwl += 2.0*(aexpp); - } else { - eng_vdwl += aexpp; - } - } - } - //calculates the module of the pair energy between i and j - fpair = (Fb*(on_eb[i]+on_eb[j]) + Fr)/dij; + dijsq = del[0] * del[0] + del[1] * del[1] + del[2] * del[2]; + if (dijsq < cutOffEnd2[itype][jtype]) { + dij = sqrt(dijsq); + if (dij < cutOffStart[itype][jtype]) { + espo = 1.0 - dij / r0[itype][jtype]; + aexpp = exp(p[itype][jtype] * espo) * A[itype][jtype]; + Fr = (2.0 * aexpp) * (p[itype][jtype] / r0[itype][jtype]); + qsiexpq = (QSI[itype][jtype] * QSI[itype][jtype]) * exp(2.0 * q[itype][jtype] * espo); + Fb = -qsiexpq * q[itype][jtype] / r0[itype][jtype]; + } else { + polyval = dij - cutOffEnd[itype][jtype]; + polyval2 = polyval * polyval; + polyval3 = polyval2 * polyval; + polyval4 = polyval3 * polyval; + polyval5 = polyval4 * polyval; + aexpp = a5[itype][jtype] * polyval5 + a4[itype][jtype] * polyval4 + + a3[itype][jtype] * polyval3; + Fr = -2.0 * + (5.0 * a5[itype][jtype] * polyval4 + 4.0 * a4[itype][jtype] * polyval3 + + 3.0 * a3[itype][jtype] * polyval2); + qsiexpq = x5[itype][jtype] * polyval5 + x4[itype][jtype] * polyval4 + + x3[itype][jtype] * polyval3; + Fb = ((5.0 * x5[itype][jtype] * polyval4 + 4.0 * x4[itype][jtype] * polyval3 + + 3.0 * x3[itype][jtype] * polyval2)) * + qsiexpq; + } + //if needed the repulsive energy is accumulated: + if (eflag_either) { + if (eflag_atom) { + eatom[i] += aexpp; + if (newton_pair || j < nlocal) { eatom[j] += aexpp; } + } + if (eflag_global) { + if (newton_pair || j < nlocal) { + eng_vdwl += 2.0 * (aexpp); + } else { + eng_vdwl += aexpp; + } + } + } + //calculates the module of the pair energy between i and j + fpair = (Fb * (on_eb[i] + on_eb[j]) + Fr) / dij; - f[i][0] += del[0]*fpair; - f[i][1] += del[1]*fpair; - f[i][2] += del[2]*fpair; - if (newton_pair || j < nlocal) { - f[j][0] -= del[0]*fpair; - f[j][1] -= del[1]*fpair; - f[j][2] -= del[2]*fpair; - } - if (vflag_atom) { - ev_tally(i, j, nlocal, newton_pair, - 0.0, 0.0,//Energy is tally'd in the other parts of the potential - fpair, del[0], del[1], del[2]); - } + f[i][0] += del[0] * fpair; + f[i][1] += del[1] * fpair; + f[i][2] += del[2] * fpair; + if (newton_pair || j < nlocal) { + f[j][0] -= del[0] * fpair; + f[j][1] -= del[1] * fpair; + f[j][2] -= del[2] * fpair; + } + if (vflag_atom) { + ev_tally(i, j, nlocal, newton_pair, 0.0, + 0.0, //Energy is tally'd in the other parts of the potential + fpair, del[0], del[1], del[2]); + } } - } } if (vflag_fdotr) virial_fdotr_compute(); @@ -270,43 +272,42 @@ void PairSMATB::compute(int eflag, int vflag) {//workhorse routine that computes global settings ------------------------------------------------------------------------- */ -void PairSMATB::settings(int narg, char **) {//reads the input script line with arguments you define - if (narg > 0) error->all(FLERR,"Illegal pair_style command: smatb accepts no options"); +void PairSMATB::settings(int narg, char **) +{ //reads the input script line with arguments you define + if (narg > 0) error->all(FLERR, "Illegal pair_style command: smatb accepts no options"); } /* ---------------------------------------------------------------------- allocate all arrays ------------------------------------------------------------------------- */ -void PairSMATB::allocate() { +void PairSMATB::allocate() +{ int n = atom->ntypes; - int natoms=atom->natoms; + int natoms = atom->natoms; - memory->create(setflag, n+1, n+1, "pair_smatb:setflag"); + memory->create(setflag, n + 1, n + 1, "pair_smatb:setflag"); for (int i = 1; i <= n; i++) { - for (int j = i; j <= n; j++) { - setflag[i][j] = 0; - } + for (int j = i; j <= n; j++) { setflag[i][j] = 0; } } - memory->create(cutsq, n+1, n+1, "pair_smatb:cutsq"); - + memory->create(cutsq, n + 1, n + 1, "pair_smatb:cutsq"); //memory->create is needed to make a false nxn array on a n^2x1 line of data - memory->create(r0, n+1, n+1, "pair_smatb:r0"); - memory->create(p, n+1, n+1, "pair_smatb:p"); - memory->create(A, n+1, n+1, "pair_smatb:A"); - memory->create(q, n+1, n+1, "pair_smatb:q"); - memory->create(QSI, n+1, n+1, "pair_smatb:QSI"); - memory->create(cutOffStart, n+1, n+1, "pair_smatb:cutOffStart"); - memory->create(cutOffEnd, n+1, n+1, "pair_smatb:cutOffEnd"); - memory->create(cutOffEnd2, n+1, n+1, "pair_smatb:cutOffEnd2"); - memory->create(a3, n+1, n+1, "pair_smatb:a1"); - memory->create(a4, n+1, n+1, "pair_smatb:a2"); - memory->create(a5, n+1, n+1, "pair_smatb:a5"); - memory->create(x3, n+1, n+1, "pair_smatb:x1"); - memory->create(x4, n+1, n+1, "pair_smatb:x2"); - memory->create(x5, n+1, n+1, "pair_smatb:x3"); + memory->create(r0, n + 1, n + 1, "pair_smatb:r0"); + memory->create(p, n + 1, n + 1, "pair_smatb:p"); + memory->create(A, n + 1, n + 1, "pair_smatb:A"); + memory->create(q, n + 1, n + 1, "pair_smatb:q"); + memory->create(QSI, n + 1, n + 1, "pair_smatb:QSI"); + memory->create(cutOffStart, n + 1, n + 1, "pair_smatb:cutOffStart"); + memory->create(cutOffEnd, n + 1, n + 1, "pair_smatb:cutOffEnd"); + memory->create(cutOffEnd2, n + 1, n + 1, "pair_smatb:cutOffEnd2"); + memory->create(a3, n + 1, n + 1, "pair_smatb:a1"); + memory->create(a4, n + 1, n + 1, "pair_smatb:a2"); + memory->create(a5, n + 1, n + 1, "pair_smatb:a5"); + memory->create(x3, n + 1, n + 1, "pair_smatb:x1"); + memory->create(x4, n + 1, n + 1, "pair_smatb:x2"); + memory->create(x5, n + 1, n + 1, "pair_smatb:x3"); allocated = 1; } @@ -315,28 +316,29 @@ void PairSMATB::allocate() { set coeffs for one or more type pairs ------------------------------------------------------------------------- */ -void PairSMATB::coeff(int narg, char **arg) {//set coefficients for one i,j type pair - if (!allocated) { - allocate(); - } +void PairSMATB::coeff(int narg, char **arg) +{ //set coefficients for one i,j type pair + if (!allocated) { allocate(); } if (narg != 9) { - error->all(FLERR,"Incorrect args for pair coefficients:\n SMATB needs \"i j r0 p q A QSI CO_start CO_end\""); + error->all( + FLERR, + "Incorrect args for pair coefficients:\n SMATB needs \"i j r0 p q A QSI CO_start CO_end\""); } - int ilo,ihi,jlo,jhi; - utils::bounds(FLERR,arg[0],1,atom->ntypes,ilo,ihi,error); - utils::bounds(FLERR,arg[1],1,atom->ntypes,jlo,jhi,error); + int ilo, ihi, jlo, jhi; + utils::bounds(FLERR, arg[0], 1, atom->ntypes, ilo, ihi, error); + utils::bounds(FLERR, arg[1], 1, atom->ntypes, jlo, jhi, error); //reading parameters from input - double myr0 = utils::numeric(FLERR,arg[2],false,lmp), - myp = utils::numeric(FLERR,arg[3],false,lmp), - myq = utils::numeric(FLERR,arg[4],false,lmp), - myA = utils::numeric(FLERR,arg[5],false,lmp), - myQSI = utils::numeric(FLERR,arg[6],false,lmp), - mycutOffStart = utils::numeric(FLERR,arg[7],false,lmp), - mycutOffEnd = utils::numeric(FLERR,arg[8],false,lmp); + double myr0 = utils::numeric(FLERR, arg[2], false, lmp), + myp = utils::numeric(FLERR, arg[3], false, lmp), + myq = utils::numeric(FLERR, arg[4], false, lmp), + myA = utils::numeric(FLERR, arg[5], false, lmp), + myQSI = utils::numeric(FLERR, arg[6], false, lmp), + mycutOffStart = utils::numeric(FLERR, arg[7], false, lmp), + mycutOffEnd = utils::numeric(FLERR, arg[8], false, lmp); int count = 0; for (int i = ilo; i <= ihi; i++) { - for (int j = MAX(jlo,i); j <= jhi; j++) { + for (int j = MAX(jlo, i); j <= jhi; j++) { r0[i][j] = myr0; p[i][j] = myp; A[i][j] = myA; @@ -351,8 +353,7 @@ void PairSMATB::coeff(int narg, char **arg) {//set coefficients for one i,j type } } - if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients"); - + if (count == 0) error->all(FLERR, "Incorrect args for pair coefficients"); } /* ---------------------------------------------------------------------- @@ -368,41 +369,42 @@ void PairSMATB::coeff(int narg, char **arg) {//set coefficients for one i,j type init for one type pair i,j and corresponding j,i ------------------------------------------------------------------------- */ -double PairSMATB::init_one(int i, int j) {//perform initialization for one i,j type pair +double PairSMATB::init_one(int i, int j) +{ //perform initialization for one i,j type pair if (setflag[i][j] == 0) { ///@todo implement smatb mixing rules - cutOffStart[i][j] = MIN(cutOffStart[i][i],cutOffStart[j][j]); - cutOffEnd[i][j] = MAX(cutOffEnd[i][i],cutOffEnd[j][j]); + cutOffStart[i][j] = MIN(cutOffStart[i][i], cutOffStart[j][j]); + cutOffEnd[i][j] = MAX(cutOffEnd[i][i], cutOffEnd[j][j]); - error->all(FLERR,"All pair coeffs are not set"); + error->all(FLERR, "All pair coeffs are not set"); } //calculating the polynomial linking to zero double es = cutOffEnd[i][j] - cutOffStart[i][j]; - double es2 = es*es; - double es3 = es2*es; + double es2 = es * es; + double es3 = es2 * es; //variables for poly for p and A - double expp = A[i][j] * exp(p[i][j]*(1.-cutOffStart[i][j]/r0[i][j])); - double ap = -1./es3; - double bp = p[i][j]/(r0[i][j]*es2); - double cp = -(p[i][j]*p[i][j])/(es*r0[i][j]*r0[i][j]); + double expp = A[i][j] * exp(p[i][j] * (1. - cutOffStart[i][j] / r0[i][j])); + double ap = -1. / es3; + double bp = p[i][j] / (r0[i][j] * es2); + double cp = -(p[i][j] * p[i][j]) / (es * r0[i][j] * r0[i][j]); - a5[i][j]= expp * (12.*ap + 6.*bp + cp)/(2.*es2); - a4[i][j]= expp * (15.*ap + 7.*bp + cp)/es; - a3[i][j]= expp * (20.*ap + 8.*bp + cp)/2.; + a5[i][j] = expp * (12. * ap + 6. * bp + cp) / (2. * es2); + a4[i][j] = expp * (15. * ap + 7. * bp + cp) / es; + a3[i][j] = expp * (20. * ap + 8. * bp + cp) / 2.; //variables for poly for q and qsi - double expq = QSI[i][j]*exp(q[i][j]*(1.-cutOffStart[i][j]/r0[i][j])); - double aq = -1/es3; - double bq = q[i][j]/(es2*r0[i][j]); - double cq = -(q[i][j]*q[i][j])/(es*r0[i][j]*r0[i][j]); + double expq = QSI[i][j] * exp(q[i][j] * (1. - cutOffStart[i][j] / r0[i][j])); + double aq = -1 / es3; + double bq = q[i][j] / (es2 * r0[i][j]); + double cq = -(q[i][j] * q[i][j]) / (es * r0[i][j] * r0[i][j]); + + x5[i][j] = expq * (12. * aq + 6. * bq + cq) / (2. * es2); + x4[i][j] = expq * (15. * aq + 7. * bq + cq) / es; + x3[i][j] = expq * (20. * aq + 8. * bq + cq) / 2.; - x5[i][j] = expq * (12.*aq + 6.*bq + cq)/(2.*es2); - x4[i][j] = expq * (15.*aq + 7.*bq + cq)/es; - x3[i][j] = expq * (20.*aq + 8.*bq + cq)/2.; - cutOffEnd2[i][j] = cutOffEnd[i][j] * cutOffEnd[i][j]; - if ( i!=j ) { + if (i != j) { setflag[j][i] = 1; cutOffEnd2[j][i] = cutOffEnd2[i][j]; @@ -421,26 +423,15 @@ double PairSMATB::init_one(int i, int j) {//perform initialization for one i,j t x4[j][i] = x4[i][j]; x5[j][i] = x5[i][j]; } -#ifdef DR_DEBUG - std::cout << i << " " << j <me; size_t result; if (me == 0) { - result = fread(&offset_flag,sizeof(int),1,fp); - result = fread(&mix_flag, sizeof(int),1,fp); - result = fread(&tail_flag, sizeof(int),1,fp); + result = fread(&offset_flag, sizeof(int), 1, fp); + result = fread(&mix_flag, sizeof(int), 1, fp); + result = fread(&tail_flag, sizeof(int), 1, fp); } - MPI_Bcast(&offset_flag, 1,MPI_INT,0,world); - MPI_Bcast(&mix_flag, 1,MPI_INT,0,world); - MPI_Bcast(&tail_flag, 1,MPI_INT,0,world); + MPI_Bcast(&offset_flag, 1, MPI_INT, 0, world); + MPI_Bcast(&mix_flag, 1, MPI_INT, 0, world); + MPI_Bcast(&tail_flag, 1, MPI_INT, 0, world); } -void PairSMATB::write_restart(FILE *fp) { +void PairSMATB::write_restart(FILE *fp) +{ write_restart_settings(fp); //"I J r0 p q A QSI CO_start CO_end" - int i,j; + int i, j; for (i = 1; i <= atom->ntypes; i++) for (j = i; j <= atom->ntypes; j++) { - fwrite(&setflag[i][j], sizeof(int), 1,fp); + fwrite(&setflag[i][j], sizeof(int), 1, fp); if (setflag[i][j]) { - fwrite(&r0[i][j], sizeof(double),1,fp); - fwrite(&p[i][j], sizeof(double),1,fp); - fwrite(&q[i][j], sizeof(double),1,fp); - fwrite(&A[i][j], sizeof(double),1,fp); - fwrite(&QSI[i][j], sizeof(double),1,fp); - fwrite(&cutOffStart[i][j],sizeof(double),1,fp); - fwrite(&cutOffEnd[i][j], sizeof(double),1,fp); + fwrite(&r0[i][j], sizeof(double), 1, fp); + fwrite(&p[i][j], sizeof(double), 1, fp); + fwrite(&q[i][j], sizeof(double), 1, fp); + fwrite(&A[i][j], sizeof(double), 1, fp); + fwrite(&QSI[i][j], sizeof(double), 1, fp); + fwrite(&cutOffStart[i][j], sizeof(double), 1, fp); + fwrite(&cutOffEnd[i][j], sizeof(double), 1, fp); } } //maybe we need to save also the values of the various polynomials } -void PairSMATB::read_restart(FILE *fp) { +void PairSMATB::read_restart(FILE *fp) +{ read_restart_settings(fp); allocate(); size_t result; - int i,j; + int i, j; int me = comm->me; for (i = 1; i <= atom->ntypes; i++) for (j = i; j <= atom->ntypes; j++) { - if (me == 0) { - result = fread(&setflag[i][j],sizeof(int),1,fp); - } - MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); + if (me == 0) { result = fread(&setflag[i][j], sizeof(int), 1, fp); } + MPI_Bcast(&setflag[i][j], 1, MPI_INT, 0, world); if (setflag[i][j]) { if (me == 0) { - result = fread(&r0[i][j], sizeof(double),1,fp); - result = fread(&p[i][j], sizeof(double),1,fp); - result = fread(&q[i][j], sizeof(double),1,fp); - result = fread(&A[i][j], sizeof(double),1,fp); - result = fread(&QSI[i][j], sizeof(double),1,fp); - result = fread(&cutOffStart[i][j],sizeof(double),1,fp); - result = fread(&cutOffEnd[i][j], sizeof(double),1,fp); + result = fread(&r0[i][j], sizeof(double), 1, fp); + result = fread(&p[i][j], sizeof(double), 1, fp); + result = fread(&q[i][j], sizeof(double), 1, fp); + result = fread(&A[i][j], sizeof(double), 1, fp); + result = fread(&QSI[i][j], sizeof(double), 1, fp); + result = fread(&cutOffStart[i][j], sizeof(double), 1, fp); + result = fread(&cutOffEnd[i][j], sizeof(double), 1, fp); } - MPI_Bcast(&r0[i][j], 1,MPI_DOUBLE,0,world); - MPI_Bcast(&p[i][j], 1,MPI_DOUBLE,0,world); - MPI_Bcast(&q[i][j], 1,MPI_DOUBLE,0,world); - MPI_Bcast(&A[i][j], 1,MPI_DOUBLE,0,world); - MPI_Bcast(&QSI[i][j], 1,MPI_DOUBLE,0,world); - MPI_Bcast(&cutOffStart[i][j],1,MPI_DOUBLE,0,world); - MPI_Bcast(&cutOffEnd[i][j], 1,MPI_DOUBLE,0,world); + MPI_Bcast(&r0[i][j], 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&p[i][j], 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&q[i][j], 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&A[i][j], 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&QSI[i][j], 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cutOffStart[i][j], 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cutOffEnd[i][j], 1, MPI_DOUBLE, 0, world); } } } -void PairSMATB::write_data(FILE *fp) { +void PairSMATB::write_data(FILE *fp) +{ //smatb needs I J r0 p q A QSI CO_start CO_end for (int i = 1; i <= atom->ntypes; i++) { - fprintf(fp,"%d %g %g %g %g %g %g %g\n", - i, r0[i][i], p[i][i], q[i][i], A[i][i], QSI[i][i], cutOffStart[i][i], cutOffEnd[i][i]); + fprintf(fp, "%d %g %g %g %g %g %g %g\n", i, r0[i][i], p[i][i], q[i][i], A[i][i], QSI[i][i], + cutOffStart[i][i], cutOffEnd[i][i]); } } -void PairSMATB::write_data_all(FILE *fp) { +void PairSMATB::write_data_all(FILE *fp) +{ for (int i = 1; i <= atom->ntypes; i++) { for (int j = i; j <= atom->ntypes; j++) { - fprintf(fp,"%d %d %g %g %g %g %g %g %g\n", - i, j, r0[i][j], p[i][j], q[i][j], A[i][j], QSI[i][j], cutOffStart[i][j], cutOffEnd[i][j]); + fprintf(fp, "%d %d %g %g %g %g %g %g %g\n", i, j, r0[i][j], p[i][j], q[i][j], A[i][j], + QSI[i][j], cutOffStart[i][j], cutOffEnd[i][j]); } } } - diff --git a/src/pair_smatb.h b/src/pair_smatb.h index 3013a1d40e..8a5fdea91f 100644 --- a/src/pair_smatb.h +++ b/src/pair_smatb.h @@ -26,44 +26,45 @@ PairStyle(smatb,PairSMATB) namespace LAMMPS_NS { - - class PairSMATB : public Pair { - public: - PairSMATB(class LAMMPS *); - virtual ~PairSMATB(); - void compute(int, int);//workhorse routine that computes pairwise interactions - /* +class PairSMATB : public Pair { + public: + PairSMATB(class LAMMPS *); + virtual ~PairSMATB(); + void compute(int, int); //workhorse routine that computes pairwise interactions + /* void compute_inner(); void compute_middle(); - void compute_outer(int, int);*/ - void settings(int, char **);//reads the input script line with arguments you define - void coeff(int, char **);//set coefficients for one i,j type pair - //void init_style();//initialization specific to this pair style - double init_one(int, int);//perform initialization for one i,j type pair - //double single(int, int, int, int, double, double, double, double &);//force and energy of a single pairwise interaction between 2 atoms + void compute_outer(int, int); + */ + void settings(int, char **); //reads the input script line with arguments you define + void coeff(int, char **); //set coefficients for one i,j type pair + //void init_style();//initialization specific to this pair style + double init_one(int, int); //perform initialization for one i,j type pair + //double single(int, int, int, int, double, double, double, double &);//force and energy of a single pairwise interaction between 2 atoms - void write_restart(FILE *); - void read_restart(FILE *); - void write_restart_settings(FILE *); - void read_restart_settings(FILE *); - void write_data(FILE *); - void write_data_all(FILE *); + void write_restart(FILE *); + void read_restart(FILE *); + void write_restart_settings(FILE *); + void read_restart_settings(FILE *); + void write_data(FILE *); + void write_data_all(FILE *); - virtual int pack_forward_comm(int, int *, double *, int, int *); - virtual void unpack_forward_comm(int, int, double *); - virtual int pack_reverse_comm(int, int, double *); - virtual void unpack_reverse_comm(int, int *, double *); - protected: - virtual void allocate(); - int nmax; // allocated size of per-atom arrays - double *on_eb; //allocated to store up caclulation values - double **r0; // interaction radius, user-given - double **p, **A, **q, **QSI; // parameters user-given - double **cutOffStart, **cutOffEnd;//cut offs, user given - double **cutOffEnd2; //squared cut off end, calculated - double **a3, **a4, **a5; //polynomial for cutoff linking to zero: Ae^p substitution - double **x3, **x4, **x5; //polynomial for cutoff linking to zero: QSIe^q substitution - /* latex form of the potential (R_c is cutOffEnd, \Xi is QSI): + virtual int pack_forward_comm(int, int *, double *, int, int *); + virtual void unpack_forward_comm(int, int, double *); + virtual int pack_reverse_comm(int, int, double *); + virtual void unpack_reverse_comm(int, int *, double *); + + protected: + virtual void allocate(); + int nmax; // allocated size of per-atom arrays + double *on_eb; //allocated to store up caclulation values + double **r0; // interaction radius, user-given + double **p, **A, **q, **QSI; // parameters user-given + double **cutOffStart, **cutOffEnd; //cut offs, user given + double **cutOffEnd2; //squared cut off end, calculated + double **a3, **a4, **a5; //polynomial for cutoff linking to zero: Ae^p substitution + double **x3, **x4, **x5; //polynomial for cutoff linking to zero: QSIe^q substitution + /* latex form of the potential (R_c is cutOffEnd, \Xi is QSI): E_i = \sum_{j,R_{ij}\leq R_c} A e^{-p \lrt{\frac{R_{ij}}{R_{0}}-1}} @@ -71,14 +72,14 @@ namespace LAMMPS_NS { NB::this form does not have the polynomial link to 0 for the cut off */ - }; +}; -} +} // namespace LAMMPS_NS #endif #endif -/* ERROR/WARNING messages: + /* ERROR/WARNING messages: E: Illegal ... command @@ -90,9 +91,4 @@ namespace LAMMPS_NS { Self-explanatory. Check the input script or data file. - E: Cannot open EAM potential file %s - - The specified EAM potential file cannot be opened. Check that the - path and name are correct. - */ diff --git a/src/pair_smatb_single.cpp b/src/pair_smatb_single.cpp index 3430ec1e73..f5b0e340bc 100644 --- a/src/pair_smatb_single.cpp +++ b/src/pair_smatb_single.cpp @@ -1,58 +1,57 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, 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. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- +This pair style is written by Daniele Rapetti (iximiel@gmail.com) +------------------------------------------------------------------------- */ +#include "pair_smatb_single.h" +#include "atom.h" +#include "comm.h" +#include "error.h" +#include "force.h" +#include "memory.h" +#include "neigh_list.h" +#include "neighbor.h" #include #include #include #include -#include "pair_smatb_single.h" -#include "atom.h" -#include "force.h" -#include "comm.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "memory.h" -#include "error.h" - -//#define DR_DEBUG -#ifdef DR_DEBUG -#include -#include -#endif //DR_DEBUG using namespace LAMMPS_NS; #define MAXLINE 1024 -PairSMATBSingle::PairSMATBSingle(LAMMPS *lmp) - : Pair(lmp), - nmax(0), - on_eb(nullptr), - r0(0), - p(0), - A(0), - q(0), - QSI(0), - cutOffStart(0), - cutOffEnd(0), - cutOffEnd2(0), - a3(0), a4(0), a5(0), - x3(0), x4(0), x5(0) { - single_enable = 0; // 1 if single() routine exists - restartinfo = 1; // 1 if pair style writes restart info - respa_enable = 0; // 1 if inner/middle/outer rRESPA routines - one_coeff = 0; // 1 if allows only one coeff * * call - manybody_flag = 1; // 1 if a manybody potential - no_virial_fdotr_compute = 0; // 1 if does not invoke virial_fdotr_compute() - writedata = 1; // 1 if writes coeffs to data file - ghostneigh = 0; // 1 if pair style needs neighbors of ghosts +PairSMATBSingle::PairSMATBSingle(LAMMPS *lmp) : + Pair(lmp), nmax(0), on_eb(nullptr), r0(0), p(0), A(0), q(0), QSI(0), cutOffStart(0), + cutOffEnd(0), cutOffEnd2(0), a3(0), a4(0), a5(0), x3(0), x4(0), x5(0) +{ + single_enable = 0; // 1 if single() routine exists + restartinfo = 1; // 1 if pair style writes restart info + respa_enable = 0; // 1 if inner/middle/outer rRESPA routines + one_coeff = 0; // 1 if allows only one coeff * * call + manybody_flag = 1; // 1 if a manybody potential + no_virial_fdotr_compute = 0; // 1 if does not invoke virial_fdotr_compute() + writedata = 1; // 1 if writes coeffs to data file + ghostneigh = 0; // 1 if pair style needs neighbors of ghosts // set comm size needed by this Pair comm_forward = 1; comm_reverse = 1; } -PairSMATBSingle::~PairSMATBSingle() { - if (copymode) { - return; - } +PairSMATBSingle::~PairSMATBSingle() +{ + if (copymode) { return; } memory->destroy(on_eb); if (allocated) { memory->destroy(setflag); @@ -60,17 +59,18 @@ PairSMATBSingle::~PairSMATBSingle() { } } -void PairSMATBSingle::compute(int eflag, int vflag) {//workhorse routine that computes pairwise interactions +void PairSMATBSingle::compute(int eflag, int vflag) +{ //workhorse routine that computes pairwise interactions //eflag means compute energy //vflag means compute virial - int i,j,ii,jj,jnum;//,itype,jtype; - double xtmp,ytmp,ztmp,del[3],fpair; - double dijsq,dij; + int i, j, ii, jj, jnum; //,itype,jtype; + double xtmp, ytmp, ztmp, del[3], fpair; + double dijsq, dij; double espo, aexpp, qsiexpq, eb_i, Fb, Fr; double polyval, polyval2, polyval3, polyval4, polyval5; //sets up the flags for energy caclulations if (eflag || vflag) { - ev_setup(eflag,vflag); + ev_setup(eflag, vflag); eng_vdwl = 0; } else { evflag = vflag_fdotr = eflag_global = eflag_atom = 0; @@ -81,14 +81,14 @@ void PairSMATBSingle::compute(int eflag, int vflag) {//workhorse routine that co if (atom->nmax > nmax) { nmax = atom->nmax; - memory->grow(on_eb,nmax,"pair_smatb:on_eb"); + memory->grow(on_eb, nmax, "pair_smatb:on_eb"); } double **x = atom->x; double **f = atom->f; - int *type = atom->type; + int *type = atom->type; int nlocal = atom->nlocal; - int nall = nlocal + atom->nghost; + int nall = nlocal + atom->nghost; int newton_pair = force->newton_pair; @@ -107,39 +107,39 @@ void PairSMATBSingle::compute(int eflag, int vflag) {//workhorse routine that co //FIRST LOOP: CALCULATES the squared bounding energy and accumulate it in on_eb for each atom for (ii = 0; ii < inum; ++ii) { - i = ilist[ii]; - xtmp = x[i][0]; - ytmp = x[i][1]; - ztmp = x[i][2]; + i = ilist[ii]; + 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 = jlist[jj]; j &= NEIGHMASK; //jtype = type[j]; del[0] = xtmp - x[j][0]; del[1] = ytmp - x[j][1]; del[2] = ztmp - x[j][2]; - dijsq = del[0]*del[0] + del[1]*del[1] + del[2]*del[2]; + dijsq = del[0] * del[0] + del[1] * del[1] + del[2] * del[2]; - if ( dijsq < cutOffEnd2 ) { - dij = sqrt (dijsq); - if ( dij < cutOffStart ) { - qsiexpq = (QSI*QSI) * exp(2.0*q*(1.0 - dij/r0)); - } else { - polyval = dij-cutOffEnd; - polyval3 = polyval*polyval*polyval; - polyval4 = polyval3*polyval; - polyval5 = polyval4*polyval; - qsiexpq = x5*polyval5+x4*polyval4+x3*polyval3; - qsiexpq = qsiexpq* qsiexpq; - } - on_eb[i]+=qsiexpq; - //if (newton_pair || j < nlocal) { - on_eb[j]+=qsiexpq; - //} + if (dijsq < cutOffEnd2) { + dij = sqrt(dijsq); + if (dij < cutOffStart) { + qsiexpq = (QSI * QSI) * exp(2.0 * q * (1.0 - dij / r0)); + } else { + polyval = dij - cutOffEnd; + polyval3 = polyval * polyval * polyval; + polyval4 = polyval3 * polyval; + polyval5 = polyval4 * polyval; + qsiexpq = x5 * polyval5 + x4 * polyval4 + x3 * polyval3; + qsiexpq = qsiexpq * qsiexpq; + } + on_eb[i] += qsiexpq; + //if (newton_pair || j < nlocal) { + on_eb[j] += qsiexpq; + //} } } } @@ -152,22 +152,18 @@ void PairSMATBSingle::compute(int eflag, int vflag) {//workhorse routine that co // the store the reciprocal in on_eb in order to not do it in the SECOND LOOP for (ii = 0; ii < inum; ++ii) { - i = ilist[ii]; - if (i < nlocal){ - eb_i=sqrt(on_eb[i]); - if (eb_i!=0.0) { - on_eb[i]=1.0/eb_i; + i = ilist[ii]; + if (i < nlocal) { + eb_i = sqrt(on_eb[i]); + if (eb_i != 0.0) { + on_eb[i] = 1.0 / eb_i; } else { on_eb[i] = 0.0; } //if needed the bounding energy is accumulated: if (eflag_either) { - if (eflag_atom) { - eatom[i] -= eb_i; - } - if (eflag_global) { - eng_vdwl -= eb_i; - } + if (eflag_atom) { eatom[i] -= eb_i; } + if (eflag_global) { eng_vdwl -= eb_i; } } } } @@ -192,60 +188,57 @@ void PairSMATBSingle::compute(int eflag, int vflag) {//workhorse routine that co del[1] = ytmp - x[j][1]; del[2] = ztmp - x[j][2]; - dijsq = del[0]*del[0] + del[1]*del[1] + del[2]*del[2]; - if ( dijsq < cutOffEnd2 ) { - dij = sqrt (dijsq); - if ( dij < cutOffStart ) { - espo = 1.0 - dij/r0; - aexpp = exp(p*espo)*A; - Fr = (2.0*aexpp)*(p/r0); - qsiexpq = (QSI*QSI) * exp(2.0*q*espo); - Fb = -qsiexpq * q/r0; - } else { - polyval = dij-cutOffEnd; - polyval2 = polyval*polyval; - polyval3 = polyval2*polyval; - polyval4 = polyval3*polyval; - polyval5 = polyval4*polyval; - aexpp = a5*polyval5+a4*polyval4+a3*polyval3; - Fr = -2.0*(5.0*a5*polyval4+4.0*a4*polyval3+3.0*a3*polyval2); - qsiexpq = x5*polyval5+x4*polyval4+x3*polyval3; - Fb = ((5.0*x5*polyval4+4.0*x4*polyval3+3.0*x3*polyval2))*qsiexpq; - } - //if needed the repulsive energy is accumulated: - if (eflag_either) { - if (eflag_atom) { - eatom[i] += aexpp; - if (newton_pair || j < nlocal) { - eatom[j] += aexpp; - } - } - if (eflag_global) { - if (newton_pair || j < nlocal) { - eng_vdwl += 2.0*(aexpp); - } else { - eng_vdwl += aexpp; - } - } - } - //calculates the module of the pair energy between i and j - fpair = (Fb*(on_eb[i]+on_eb[j]) + Fr)/dij; + dijsq = del[0] * del[0] + del[1] * del[1] + del[2] * del[2]; + if (dijsq < cutOffEnd2) { + dij = sqrt(dijsq); + if (dij < cutOffStart) { + espo = 1.0 - dij / r0; + aexpp = exp(p * espo) * A; + Fr = (2.0 * aexpp) * (p / r0); + qsiexpq = (QSI * QSI) * exp(2.0 * q * espo); + Fb = -qsiexpq * q / r0; + } else { + polyval = dij - cutOffEnd; + polyval2 = polyval * polyval; + polyval3 = polyval2 * polyval; + polyval4 = polyval3 * polyval; + polyval5 = polyval4 * polyval; + aexpp = a5 * polyval5 + a4 * polyval4 + a3 * polyval3; + Fr = -2.0 * (5.0 * a5 * polyval4 + 4.0 * a4 * polyval3 + 3.0 * a3 * polyval2); + qsiexpq = x5 * polyval5 + x4 * polyval4 + x3 * polyval3; + Fb = ((5.0 * x5 * polyval4 + 4.0 * x4 * polyval3 + 3.0 * x3 * polyval2)) * qsiexpq; + } + //if needed the repulsive energy is accumulated: + if (eflag_either) { + if (eflag_atom) { + eatom[i] += aexpp; + if (newton_pair || j < nlocal) { eatom[j] += aexpp; } + } + if (eflag_global) { + if (newton_pair || j < nlocal) { + eng_vdwl += 2.0 * (aexpp); + } else { + eng_vdwl += aexpp; + } + } + } + //calculates the module of the pair energy between i and j + fpair = (Fb * (on_eb[i] + on_eb[j]) + Fr) / dij; - f[i][0] += del[0]*fpair; - f[i][1] += del[1]*fpair; - f[i][2] += del[2]*fpair; - if (newton_pair || j < nlocal) { - f[j][0] -= del[0]*fpair; - f[j][1] -= del[1]*fpair; - f[j][2] -= del[2]*fpair; - } - if (vflag_atom) { - ev_tally(i, j, nlocal, newton_pair, - 0.0, 0.0,//Energy is tally'd in the other parts of the potential - fpair, del[0], del[1], del[2]); - } + f[i][0] += del[0] * fpair; + f[i][1] += del[1] * fpair; + f[i][2] += del[2] * fpair; + if (newton_pair || j < nlocal) { + f[j][0] -= del[0] * fpair; + f[j][1] -= del[1] * fpair; + f[j][2] -= del[2] * fpair; + } + if (vflag_atom) { + ev_tally(i, j, nlocal, newton_pair, 0.0, + 0.0, //Energy is tally'd in the other parts of the potential + fpair, del[0], del[1], del[2]); + } } - } } if (vflag_fdotr) virial_fdotr_compute(); @@ -255,26 +248,26 @@ void PairSMATBSingle::compute(int eflag, int vflag) {//workhorse routine that co global settings ------------------------------------------------------------------------- */ -void PairSMATBSingle::settings(int narg, char **) {//reads the input script line with arguments you define - if (narg > 0) error->all(FLERR,"Illegal pair_style command: smatb accepts no options"); +void PairSMATBSingle::settings(int narg, char **) +{ //reads the input script line with arguments you define + if (narg > 0) error->all(FLERR, "Illegal pair_style command: smatb accepts no options"); } /* ---------------------------------------------------------------------- allocate all arrays ------------------------------------------------------------------------- */ -void PairSMATBSingle::allocate() { +void PairSMATBSingle::allocate() +{ int n = atom->ntypes; - int natoms=atom->natoms; + int natoms = atom->natoms; - memory->create(setflag, n+1, n+1, "pair_smatb:setflag"); + memory->create(setflag, n + 1, n + 1, "pair_smatb:setflag"); for (int i = 1; i <= n; i++) { - for (int j = i; j <= n; j++) { - setflag[i][j] = 0; - } + for (int j = i; j <= n; j++) { setflag[i][j] = 0; } } - memory->create(cutsq, n+1, n+1, "pair_smatb:cutsq"); + memory->create(cutsq, n + 1, n + 1, "pair_smatb:cutsq"); allocated = 1; } @@ -283,28 +276,29 @@ void PairSMATBSingle::allocate() { set coeffs for one or more type pairs ------------------------------------------------------------------------- */ -void PairSMATBSingle::coeff(int narg, char **arg) {//set coefficients for one i,j type pair - if (!allocated) { - allocate(); - } +void PairSMATBSingle::coeff(int narg, char **arg) +{ //set coefficients for one i,j type pair + if (!allocated) { allocate(); } if (narg != 9) { - error->all(FLERR,"Incorrect args for pair coefficients:\n SMATB needs \"i j r0 p q A QSI CO_start CO_end\""); + error->all( + FLERR, + "Incorrect args for pair coefficients:\n SMATB needs \"i j r0 p q A QSI CO_start CO_end\""); } - int ilo,ihi,jlo,jhi; - utils::bounds(FLERR,arg[0],1,atom->ntypes,ilo,ihi,error); - utils::bounds(FLERR,arg[1],1,atom->ntypes,jlo,jhi,error); + int ilo, ihi, jlo, jhi; + utils::bounds(FLERR, arg[0], 1, atom->ntypes, ilo, ihi, error); + utils::bounds(FLERR, arg[1], 1, atom->ntypes, jlo, jhi, error); //reading parameters from input - double myr0 = utils::numeric(FLERR,arg[2],false,lmp), - myp = utils::numeric(FLERR,arg[3],false,lmp), - myq = utils::numeric(FLERR,arg[4],false,lmp), - myA = utils::numeric(FLERR,arg[5],false,lmp), - myQSI = utils::numeric(FLERR,arg[6],false,lmp), - mycutOffStart = utils::numeric(FLERR,arg[7],false,lmp), - mycutOffEnd = utils::numeric(FLERR,arg[8],false,lmp); + double myr0 = utils::numeric(FLERR, arg[2], false, lmp), + myp = utils::numeric(FLERR, arg[3], false, lmp), + myq = utils::numeric(FLERR, arg[4], false, lmp), + myA = utils::numeric(FLERR, arg[5], false, lmp), + myQSI = utils::numeric(FLERR, arg[6], false, lmp), + mycutOffStart = utils::numeric(FLERR, arg[7], false, lmp), + mycutOffEnd = utils::numeric(FLERR, arg[8], false, lmp); int count = 0; for (int i = ilo; i <= ihi; i++) { - for (int j = MAX(jlo,i); j <= jhi; j++) { + for (int j = MAX(jlo, i); j <= jhi; j++) { r0 = myr0; p = myp; A = myA; @@ -318,8 +312,7 @@ void PairSMATBSingle::coeff(int narg, char **arg) {//set coefficients for one i, } } - if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients"); - + if (count == 0) error->all(FLERR, "Incorrect args for pair coefficients"); } /* ---------------------------------------------------------------------- @@ -335,35 +328,36 @@ void PairSMATBSingle::coeff(int narg, char **arg) {//set coefficients for one i, init for one type pair i,j and corresponding j,i ------------------------------------------------------------------------- */ -double PairSMATBSingle::init_one(int i, int j) {//perform initialization for one i,j type pair - if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set"); +double PairSMATBSingle::init_one(int i, int j) +{ //perform initialization for one i,j type pair + if (setflag[i][j] == 0) error->all(FLERR, "All pair coeffs are not set"); //calculating the polynomial linking to zero double es = cutOffEnd - cutOffStart; - double es2 = es*es; - double es3 = es2*es; + double es2 = es * es; + double es3 = es2 * es; //variables for poly for p and A - double expp = A * exp(p*(1.-cutOffStart/r0)); - double ap = -1./es3; - double bp = p/(r0*es2); - double cp = -(p*p)/(es*r0*r0); + double expp = A * exp(p * (1. - cutOffStart / r0)); + double ap = -1. / es3; + double bp = p / (r0 * es2); + double cp = -(p * p) / (es * r0 * r0); - a5= expp * (12.*ap + 6.*bp + cp)/(2.*es2); - a4= expp * (15.*ap + 7.*bp + cp)/es; - a3= expp * (20.*ap + 8.*bp + cp)/2.; + a5 = expp * (12. * ap + 6. * bp + cp) / (2. * es2); + a4 = expp * (15. * ap + 7. * bp + cp) / es; + a3 = expp * (20. * ap + 8. * bp + cp) / 2.; //variables for poly for q and qsi - double expq = QSI*exp(q*(1.-cutOffStart/r0)); - double aq = -1/es3; - double bq = q/(es2*r0); - double cq = -(q*q)/(es*r0*r0); + double expq = QSI * exp(q * (1. - cutOffStart / r0)); + double aq = -1 / es3; + double bq = q / (es2 * r0); + double cq = -(q * q) / (es * r0 * r0); + + x5 = expq * (12. * aq + 6. * bq + cq) / (2. * es2); + x4 = expq * (15. * aq + 7. * bq + cq) / es; + x3 = expq * (20. * aq + 8. * bq + cq) / 2.; - x5 = expq * (12.*aq + 6.*bq + cq)/(2.*es2); - x4 = expq * (15.*aq + 7.*bq + cq)/es; - x3 = expq * (20.*aq + 8.*bq + cq)/2.; - cutOffEnd2 = cutOffEnd * cutOffEnd; - if ( i!=j ) { + if (i != j) { setflag[j][i] = 1; cutOffEnd2 = cutOffEnd2; @@ -382,26 +376,15 @@ double PairSMATBSingle::init_one(int i, int j) {//perform initialization for one x4 = x4; x5 = x5; } -#ifdef DR_DEBUG - std::cout << i << " " << j <me; size_t result; if (me == 0) { - result = fread(&offset_flag,sizeof(int),1,fp); - result = fread(&mix_flag, sizeof(int),1,fp); - result = fread(&tail_flag, sizeof(int),1,fp); + result = fread(&offset_flag, sizeof(int), 1, fp); + result = fread(&mix_flag, sizeof(int), 1, fp); + result = fread(&tail_flag, sizeof(int), 1, fp); } - MPI_Bcast(&offset_flag, 1,MPI_INT,0,world); - MPI_Bcast(&mix_flag, 1,MPI_INT,0,world); - MPI_Bcast(&tail_flag, 1,MPI_INT,0,world); + MPI_Bcast(&offset_flag, 1, MPI_INT, 0, world); + MPI_Bcast(&mix_flag, 1, MPI_INT, 0, world); + MPI_Bcast(&tail_flag, 1, MPI_INT, 0, world); } -void PairSMATBSingle::write_restart(FILE *fp) { +void PairSMATBSingle::write_restart(FILE *fp) +{ write_restart_settings(fp); //"I J r0 p q A QSI CO_start CO_end" - int i,j; + int i, j; for (i = 1; i <= atom->ntypes; i++) for (j = i; j <= atom->ntypes; j++) { - fwrite(&setflag[i][j], sizeof(int), 1,fp); + fwrite(&setflag[i][j], sizeof(int), 1, fp); if (setflag[i][j]) { - fwrite(&r0, sizeof(double),1,fp); - fwrite(&p, sizeof(double),1,fp); - fwrite(&q, sizeof(double),1,fp); - fwrite(&A, sizeof(double),1,fp); - fwrite(&QSI, sizeof(double),1,fp); - fwrite(&cutOffStart,sizeof(double),1,fp); - fwrite(&cutOffEnd, sizeof(double),1,fp); + fwrite(&r0, sizeof(double), 1, fp); + fwrite(&p, sizeof(double), 1, fp); + fwrite(&q, sizeof(double), 1, fp); + fwrite(&A, sizeof(double), 1, fp); + fwrite(&QSI, sizeof(double), 1, fp); + fwrite(&cutOffStart, sizeof(double), 1, fp); + fwrite(&cutOffEnd, sizeof(double), 1, fp); } } //maybe we need to save also the values of the various polynomials } -void PairSMATBSingle::read_restart(FILE *fp) { +void PairSMATBSingle::read_restart(FILE *fp) +{ read_restart_settings(fp); allocate(); size_t result; - int i,j; + int i, j; int me = comm->me; for (i = 1; i <= atom->ntypes; i++) for (j = i; j <= atom->ntypes; j++) { - if (me == 0) { - result = fread(&setflag[i][j],sizeof(int),1,fp); - } - MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); + if (me == 0) { result = fread(&setflag[i][j], sizeof(int), 1, fp); } + MPI_Bcast(&setflag[i][j], 1, MPI_INT, 0, world); if (setflag[i][j]) { if (me == 0) { - result = fread(&r0, sizeof(double),1,fp); - result = fread(&p, sizeof(double),1,fp); - result = fread(&q, sizeof(double),1,fp); - result = fread(&A, sizeof(double),1,fp); - result = fread(&QSI, sizeof(double),1,fp); - result = fread(&cutOffStart,sizeof(double),1,fp); - result = fread(&cutOffEnd, sizeof(double),1,fp); + result = fread(&r0, sizeof(double), 1, fp); + result = fread(&p, sizeof(double), 1, fp); + result = fread(&q, sizeof(double), 1, fp); + result = fread(&A, sizeof(double), 1, fp); + result = fread(&QSI, sizeof(double), 1, fp); + result = fread(&cutOffStart, sizeof(double), 1, fp); + result = fread(&cutOffEnd, sizeof(double), 1, fp); } - MPI_Bcast(&r0, 1,MPI_DOUBLE,0,world); - MPI_Bcast(&p, 1,MPI_DOUBLE,0,world); - MPI_Bcast(&q, 1,MPI_DOUBLE,0,world); - MPI_Bcast(&A, 1,MPI_DOUBLE,0,world); - MPI_Bcast(&QSI, 1,MPI_DOUBLE,0,world); - MPI_Bcast(&cutOffStart,1,MPI_DOUBLE,0,world); - MPI_Bcast(&cutOffEnd, 1,MPI_DOUBLE,0,world); + MPI_Bcast(&r0, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&p, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&q, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&A, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&QSI, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cutOffStart, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&cutOffEnd, 1, MPI_DOUBLE, 0, world); } } } -void PairSMATBSingle::write_data(FILE *fp) { +void PairSMATBSingle::write_data(FILE *fp) +{ //smatb needs I J r0 p q A QSI CO_start CO_end for (int i = 1; i <= atom->ntypes; i++) { - fprintf(fp,"%d %g %g %g %g %g %g %g\n", - i, r0, p, q, A, QSI, cutOffStart, cutOffEnd); + fprintf(fp, "%d %g %g %g %g %g %g %g\n", i, r0, p, q, A, QSI, cutOffStart, cutOffEnd); } } -void PairSMATBSingle::write_data_all(FILE *fp) { +void PairSMATBSingle::write_data_all(FILE *fp) +{ for (int i = 1; i <= atom->ntypes; i++) { for (int j = i; j <= atom->ntypes; j++) { - fprintf(fp,"%d %d %g %g %g %g %g %g %g\n", - i, j, r0, p, q, A, QSI, cutOffStart, cutOffEnd); + fprintf(fp, "%d %d %g %g %g %g %g %g %g\n", i, j, r0, p, q, A, QSI, cutOffStart, cutOffEnd); } } } - diff --git a/src/pair_smatb_single.h b/src/pair_smatb_single.h index 774578f395..8eb4b2fdf0 100644 --- a/src/pair_smatb_single.h +++ b/src/pair_smatb_single.h @@ -10,7 +10,7 @@ See the README file in the top-level LAMMPS directory. - This style is written by Daniele Rapetti (iximiel@gmail.com) + This pair style is written by Daniele Rapetti (iximiel@gmail.com) ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS @@ -26,53 +26,51 @@ PairStyle(smatb/single,PairSMATBSingle) namespace LAMMPS_NS { - - class PairSMATBSingle : public Pair { - public: - // public variables so USER-ATC package can access them - - PairSMATBSingle(class LAMMPS *); - virtual ~PairSMATBSingle(); - void compute(int, int);//workhorse routine that computes pairwise interactions - /* +class PairSMATBSingle : public Pair { + public: + PairSMATBSingle(class LAMMPS *); + virtual ~PairSMATBSingle(); + void compute(int, int); //workhorse routine that computes pairwise interactions + /* void compute_inner(); void compute_middle(); - void compute_outer(int, int);*/ - void settings(int, char **);//reads the input script line with arguments you define - void coeff(int, char **);//set coefficients for one i,j type pair - //void init_style();//initialization specific to this pair style - double init_one(int, int);//perform initialization for one i,j type pair - //double single(int, int, int, int, double, double, double, double &);//force and energy of a single pairwise interaction between 2 atoms + void compute_outer(int, int); + */ + void settings(int, char **); //reads the input script line with arguments you define + void coeff(int, char **); //set coefficients for one i,j type pair + //void init_style();//initialization specific to this pair style + double init_one(int, int); //perform initialization for one i,j type pair - virtual void write_restart(FILE *); - virtual void read_restart(FILE *); - virtual void write_restart_settings(FILE *); - virtual void read_restart_settings(FILE *); - virtual void write_data(FILE *); - virtual void write_data_all(FILE *); + virtual void write_restart(FILE *); + virtual void read_restart(FILE *); + virtual void write_restart_settings(FILE *); + virtual void read_restart_settings(FILE *); + virtual void write_data(FILE *); + virtual void write_data_all(FILE *); - virtual int pack_forward_comm(int, int *, double *, int, int *); - virtual void unpack_forward_comm(int, int, double *); - virtual int pack_reverse_comm(int , int , double *); - virtual void unpack_reverse_comm(int , int *, double *); - protected: - virtual void allocate(); - int nmax; // allocated size of per-atom arrays - double *on_eb; //allocated to store up caclulation values - double r0; // interaction radius, user-given - double p, A, q, QSI; // parameters user-given - double cutOffStart, cutOffEnd;//cut offs, user given - double cutOffEnd2; //squared cut off end, calculated - double a3, a4, a5; //polynomial for cutoff linking to zero: Ae^p substitution - double x3, x4, x5; //polynomial for cutoff linking to zero: QSIe^q substitution - }; + virtual int pack_forward_comm(int, int *, double *, int, int *); + virtual void unpack_forward_comm(int, int, double *); + virtual int pack_reverse_comm(int, int, double *); + virtual void unpack_reverse_comm(int, int *, double *); -} + protected: + virtual void allocate(); + int nmax; // allocated size of per-atom arrays + double *on_eb; //allocated to store up caclulation values + double r0; // interaction radius, user-given + double p, A, q, QSI; // parameters user-given + double cutOffStart, cutOffEnd; //cut offs, user given + double cutOffEnd2; //squared cut off end, calculated + double a3, a4, a5; //polynomial for cutoff linking to zero: Ae^p substitution + double x3, x4, x5; //polynomial for cutoff linking to zero: QSIe^q substitution +}; + +} // namespace LAMMPS_NS #endif #endif -/* ERROR/WARNING messages: + /* ERROR/WARNING messages: E: Illegal ... command @@ -83,10 +81,4 @@ namespace LAMMPS_NS { E: Incorrect args for pair coefficients Self-explanatory. Check the input script or data file. - - E: Cannot open EAM potential file %s - - The specified EAM potential file cannot be opened. Check that the - path and name are correct. - */ From bdc4f7fb18ced0cff4b108087c9833ec527fb979 Mon Sep 17 00:00:00 2001 From: Daniele Date: Thu, 11 Nov 2021 16:27:09 +0100 Subject: [PATCH 03/20] styled the headers --- src/pair_smatb.cpp | 2 -- src/pair_smatb.h | 71 +++++++++++++++++++++------------------ src/pair_smatb_single.cpp | 2 -- src/pair_smatb_single.h | 70 +++++++++++++++++++++----------------- 4 files changed, 78 insertions(+), 67 deletions(-) diff --git a/src/pair_smatb.cpp b/src/pair_smatb.cpp index 32e4e91a8d..244194183d 100644 --- a/src/pair_smatb.cpp +++ b/src/pair_smatb.cpp @@ -29,8 +29,6 @@ This pair style is written by Daniele Rapetti (iximiel@gmail.com) using namespace LAMMPS_NS; -#define MAXLINE 1024 - PairSMATB::PairSMATB(LAMMPS *lmp) : Pair(lmp), nmax(0), on_eb(nullptr), r0(nullptr), p(nullptr), A(nullptr), q(nullptr), QSI(nullptr), cutOffStart(nullptr), cutOffEnd(nullptr), cutOffEnd2(nullptr), a3(nullptr), diff --git a/src/pair_smatb.h b/src/pair_smatb.h index 8a5fdea91f..fc4f1f2a9b 100644 --- a/src/pair_smatb.h +++ b/src/pair_smatb.h @@ -29,41 +29,48 @@ namespace LAMMPS_NS { class PairSMATB : public Pair { public: PairSMATB(class LAMMPS *); - virtual ~PairSMATB(); - void compute(int, int); //workhorse routine that computes pairwise interactions - /* - void compute_inner(); - void compute_middle(); - void compute_outer(int, int); - */ - void settings(int, char **); //reads the input script line with arguments you define - void coeff(int, char **); //set coefficients for one i,j type pair - //void init_style();//initialization specific to this pair style - double init_one(int, int); //perform initialization for one i,j type pair - //double single(int, int, int, int, double, double, double, double &);//force and energy of a single pairwise interaction between 2 atoms - - void write_restart(FILE *); - void read_restart(FILE *); - void write_restart_settings(FILE *); - void read_restart_settings(FILE *); - void write_data(FILE *); - void write_data_all(FILE *); - - virtual int pack_forward_comm(int, int *, double *, int, int *); - virtual void unpack_forward_comm(int, int, double *); - virtual int pack_reverse_comm(int, int, double *); - virtual void unpack_reverse_comm(int, int *, double *); + ~PairSMATB() override; + void compute(int, int) override; + void settings(int, char **) override; + void coeff(int, char **) override; + double init_one(int, int) override; + void write_restart(FILE *) override; + void read_restart(FILE *) override; + void write_restart_settings(FILE *) override; + void read_restart_settings(FILE *) override; + void write_data(FILE *) override; + void write_data_all(FILE *) override; + int pack_forward_comm(int, int *, double *, int, int *) override; + void unpack_forward_comm(int, int, double *) override; + int pack_reverse_comm(int, int, double *) override; + void unpack_reverse_comm(int, int *, double *) override; protected: virtual void allocate(); - int nmax; // allocated size of per-atom arrays - double *on_eb; //allocated to store up caclulation values - double **r0; // interaction radius, user-given - double **p, **A, **q, **QSI; // parameters user-given - double **cutOffStart, **cutOffEnd; //cut offs, user given - double **cutOffEnd2; //squared cut off end, calculated - double **a3, **a4, **a5; //polynomial for cutoff linking to zero: Ae^p substitution - double **x3, **x4, **x5; //polynomial for cutoff linking to zero: QSIe^q substitution + // allocated size of per-atom arrays + int nmax; + //allocated to store up caclulation values + double *on_eb{nullptr}; + // interaction radius, user-given + double **r0{nullptr}; + // parameters user-given + double **p{nullptr}; + double **A{nullptr}; + double **q{nullptr}; + double **QSI{nullptr}; + //extremes of the cut off, user given + double **cutOffStart{nullptr}; + double **cutOffEnd{nullptr}; + //squared cut off end, calculated + double **cutOffEnd2{nullptr}; + //polynomial for cutoff linking to zero: Ae^p substitution + double **a3{nullptr}; + double **a4{nullptr}; + double **a5{nullptr}; + //polynomial for cutoff linking to zero: QSIe^q substitution + double **x3{nullptr}; + double **x4{nullptr}; + double **x5{nullptr}; /* latex form of the potential (R_c is cutOffEnd, \Xi is QSI): E_i = diff --git a/src/pair_smatb_single.cpp b/src/pair_smatb_single.cpp index f5b0e340bc..92e55916df 100644 --- a/src/pair_smatb_single.cpp +++ b/src/pair_smatb_single.cpp @@ -29,8 +29,6 @@ This pair style is written by Daniele Rapetti (iximiel@gmail.com) using namespace LAMMPS_NS; -#define MAXLINE 1024 - PairSMATBSingle::PairSMATBSingle(LAMMPS *lmp) : Pair(lmp), nmax(0), on_eb(nullptr), r0(0), p(0), A(0), q(0), QSI(0), cutOffStart(0), cutOffEnd(0), cutOffEnd2(0), a3(0), a4(0), a5(0), x3(0), x4(0), x5(0) diff --git a/src/pair_smatb_single.h b/src/pair_smatb_single.h index 8eb4b2fdf0..4b8fcf70e5 100644 --- a/src/pair_smatb_single.h +++ b/src/pair_smatb_single.h @@ -29,40 +29,48 @@ namespace LAMMPS_NS { class PairSMATBSingle : public Pair { public: PairSMATBSingle(class LAMMPS *); - virtual ~PairSMATBSingle(); - void compute(int, int); //workhorse routine that computes pairwise interactions - /* - void compute_inner(); - void compute_middle(); - void compute_outer(int, int); - */ - void settings(int, char **); //reads the input script line with arguments you define - void coeff(int, char **); //set coefficients for one i,j type pair - //void init_style();//initialization specific to this pair style - double init_one(int, int); //perform initialization for one i,j type pair - - virtual void write_restart(FILE *); - virtual void read_restart(FILE *); - virtual void write_restart_settings(FILE *); - virtual void read_restart_settings(FILE *); - virtual void write_data(FILE *); - virtual void write_data_all(FILE *); - - virtual int pack_forward_comm(int, int *, double *, int, int *); - virtual void unpack_forward_comm(int, int, double *); - virtual int pack_reverse_comm(int, int, double *); - virtual void unpack_reverse_comm(int, int *, double *); + ~PairSMATBSingle() override; + void compute(int, int) override; + void settings(int, char **) override; + void coeff(int, char **) override; + double init_one(int, int) override; + void write_restart(FILE *) override; + void read_restart(FILE *) override; + void write_restart_settings(FILE *) override; + void read_restart_settings(FILE *) override; + void write_data(FILE *) override; + void write_data_all(FILE *) override; + int pack_forward_comm(int, int *, double *, int, int *) override; + void unpack_forward_comm(int, int, double *) override; + int pack_reverse_comm(int, int, double *) override; + void unpack_reverse_comm(int, int *, double *) override; protected: virtual void allocate(); - int nmax; // allocated size of per-atom arrays - double *on_eb; //allocated to store up caclulation values - double r0; // interaction radius, user-given - double p, A, q, QSI; // parameters user-given - double cutOffStart, cutOffEnd; //cut offs, user given - double cutOffEnd2; //squared cut off end, calculated - double a3, a4, a5; //polynomial for cutoff linking to zero: Ae^p substitution - double x3, x4, x5; //polynomial for cutoff linking to zero: QSIe^q substitution + // allocated size of per-atom arrays + int nmax; + //allocated to store up caclulation values + double *on_eb{nullptr}; + // interaction radius, user-given + double r0; + // parameters user-given + double p; + double A; + double q; + double QSI; + //cut offs, user given + double cutOffStart; + double cutOffEnd; + //squared cut off end, calculated + double cutOffEnd2; + //polynomial for cutoff linking to zero: Ae^p substitution + double a3; + double a4; + double a5; + //polynomial for cutoff linking to zero: QSIe^q substitution + double x3; + double x4; + double x5; }; } // namespace LAMMPS_NS From 80efc8839aa81bdc169622deffebaa178c7f8a2f Mon Sep 17 00:00:00 2001 From: Daniele Date: Thu, 11 Nov 2021 16:36:48 +0100 Subject: [PATCH 04/20] fixed a grammar mistake --- src/pair_smatb.cpp | 2 +- src/pair_smatb.h | 2 +- src/pair_smatb_single.cpp | 2 +- src/pair_smatb_single.h | 2 +- 4 files changed, 4 insertions(+), 4 deletions(-) diff --git a/src/pair_smatb.cpp b/src/pair_smatb.cpp index 244194183d..cda65837c8 100644 --- a/src/pair_smatb.cpp +++ b/src/pair_smatb.cpp @@ -82,7 +82,7 @@ void PairSMATB::compute(int eflag, int vflag) double dijsq, dij; double espo, aexpp, qsiexpq, eb_i, Fb, Fr; double polyval, polyval2, polyval3, polyval4, polyval5; - //sets up the flags for energy caclulations + //sets up the flags for energy calculations if (eflag || vflag) { ev_setup(eflag, vflag); eng_vdwl = 0; diff --git a/src/pair_smatb.h b/src/pair_smatb.h index fc4f1f2a9b..d87546ecd1 100644 --- a/src/pair_smatb.h +++ b/src/pair_smatb.h @@ -49,7 +49,7 @@ class PairSMATB : public Pair { virtual void allocate(); // allocated size of per-atom arrays int nmax; - //allocated to store up caclulation values + //allocated to store up calculation values double *on_eb{nullptr}; // interaction radius, user-given double **r0{nullptr}; diff --git a/src/pair_smatb_single.cpp b/src/pair_smatb_single.cpp index 92e55916df..f7910b076a 100644 --- a/src/pair_smatb_single.cpp +++ b/src/pair_smatb_single.cpp @@ -66,7 +66,7 @@ void PairSMATBSingle::compute(int eflag, int vflag) double dijsq, dij; double espo, aexpp, qsiexpq, eb_i, Fb, Fr; double polyval, polyval2, polyval3, polyval4, polyval5; - //sets up the flags for energy caclulations + //sets up the flags for energy calculations if (eflag || vflag) { ev_setup(eflag, vflag); eng_vdwl = 0; diff --git a/src/pair_smatb_single.h b/src/pair_smatb_single.h index 4b8fcf70e5..8d31a7d047 100644 --- a/src/pair_smatb_single.h +++ b/src/pair_smatb_single.h @@ -49,7 +49,7 @@ class PairSMATBSingle : public Pair { virtual void allocate(); // allocated size of per-atom arrays int nmax; - //allocated to store up caclulation values + //allocated to store up calculation values double *on_eb{nullptr}; // interaction radius, user-given double r0; From c488e912e6baae347c57e6b768641a57ba837511 Mon Sep 17 00:00:00 2001 From: Daniele Date: Thu, 11 Nov 2021 17:01:03 +0100 Subject: [PATCH 05/20] adding the pair_smatb to lammps documentation --- doc/src/pair_smatb.rst | 122 +++++++++++++++++++++++++++++++++++++++++ 1 file changed, 122 insertions(+) create mode 100644 doc/src/pair_smatb.rst diff --git a/doc/src/pair_smatb.rst b/doc/src/pair_smatb.rst new file mode 100644 index 0000000000..fb42fe0b7a --- /dev/null +++ b/doc/src/pair_smatb.rst @@ -0,0 +1,122 @@ +.. index:: pair_style smatb +.. index:: pair_style smatb/single + +pair_style smatb command +========================= + +Syntax +"""""" + +.. code-block:: LAMMPS + + pair_style style args + +* style = *smatb* +* args = none + +.. parsed-literal:: + + *smatb* + +Examples +"""""""" + +.. code-block:: LAMMPS + + pair_style smatb 2.5 + pair_coeff 1 1 2.88 10.35 4.178 0.210 1.818 4.07293506 4.9883063257983666 + +Description +""""""""""" + +The *lj/cut* styles compute the standard 12/6 Lennard-Jones potential, +given by + +.. math:: + + E = 4 \epsilon \left[ \left(\frac{\sigma}{r}\right)^{12} - + \left(\frac{\sigma}{r}\right)^6 \right] + \qquad r < r_c + +:math:`r_c` is the cutoff. + +See the :doc:`lj/cut/coul ` styles to add a Coulombic +pairwise interaction and the :doc:`lj/cut/tip4p ` styles to +add the TIP4P water model. + +Coefficients +"""""""""""" + +The following coefficients must be defined for each pair of atoms types via the +:doc:`pair_coeff ` command as in the examples above, or in the data +file or restart files read by the :doc:`read_data ` or +:doc:`read_restart ` commands, or by mixing as described below: + +* :math:`\epsilon` (energy units) +* :math:`\sigma` (distance units) +* LJ cutoff (distance units) + +Note that :math:`\sigma` is defined in the LJ formula as the zero-crossing +distance for the potential, not as the energy minimum at :math:`2^{\frac{1}{6}} \sigma`. + +The last coefficient is optional. If not specified, the global +LJ cutoff specified in the pair_style command are used. + +---------- + +A version of these styles with a soft core, *lj/cut/soft*, suitable +for use in free energy calculations, is part of the FEP package and +is documented with the :doc:`pair_style */soft ` +styles. + +---------- + +.. include:: accel_styles.rst + +---------- + +Mixing, shift, table, tail correction, restart, rRESPA info +""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" + +For atom type pairs I,J and I != J, the epsilon and sigma coefficients +and cutoff distance for all of the lj/cut pair styles can be mixed. +The default mix value is *geometric*. See the "pair_modify" command +for details. + +All of the *lj/cut* pair styles support the +:doc:`pair_modify ` shift option for the energy of the +Lennard-Jones portion of the pair interaction. + +All of the *lj/cut* pair styles support the +:doc:`pair_modify ` tail option for adding a long-range +tail correction to the energy and pressure for the Lennard-Jones +portion of the pair interaction. + +All of the *lj/cut* pair styles write their information to :doc:`binary restart files `, so pair_style and pair_coeff commands do +not need to be specified in an input script that reads a restart file. + +The *lj/cut* pair styles support the use of the +*inner*, *middle*, and *outer* keywords of the :doc:`run_style respa ` command, meaning the pairwise forces can be +partitioned by distance at different levels of the rRESPA hierarchy. +The other styles only support the *pair* keyword of run_style respa. +See the :doc:`run_style ` command for details. + +---------- + +Related commands +"""""""""""""""" + +* :doc:`pair_coeff ` +* :doc:`pair_style lj/cut/coul/cut ` +* :doc:`pair_style lj/cut/coul/debye ` +* :doc:`pair_style lj/cut/coul/dsf ` +* :doc:`pair_style lj/cut/coul/long ` +* :doc:`pair_style lj/cut/coul/msm ` +* :doc:`pair_style lj/cut/coul/wolf ` +* :doc:`pair_style lj/cut/tip4p/cut ` +* :doc:`pair_style lj/cut/tip4p/long ` + +Default +""""""" + +none From cfe08ba55f8cb570d8d327821b8cd72e9ee3ac8e Mon Sep 17 00:00:00 2001 From: Daniele Date: Fri, 12 Nov 2021 10:32:04 +0100 Subject: [PATCH 06/20] working on the manual --- doc/src/pair_smatb.rst | 51 +++--------------------------------------- src/pair_smatb.h | 4 ++-- 2 files changed, 5 insertions(+), 50 deletions(-) diff --git a/doc/src/pair_smatb.rst b/doc/src/pair_smatb.rst index fb42fe0b7a..0a54e124e0 100644 --- a/doc/src/pair_smatb.rst +++ b/doc/src/pair_smatb.rst @@ -34,9 +34,9 @@ given by .. math:: - E = 4 \epsilon \left[ \left(\frac{\sigma}{r}\right)^{12} - - \left(\frac{\sigma}{r}\right)^6 \right] - \qquad r < r_c + E_i = + \sum_{j,R_{ij}\leq R_c} A e^{-p \left(\frac{R_{ij}}{R_{0}}-1\right)} + -\sqrt{\sum_{j,R_{ij}\leq R_c}\Xi^2 e^{-2q\left(\frac{R_{ij}}{R_{0}}-1\right)}}. :math:`r_c` is the cutoff. @@ -62,43 +62,6 @@ distance for the potential, not as the energy minimum at :math:`2^{\frac{1}{6}} The last coefficient is optional. If not specified, the global LJ cutoff specified in the pair_style command are used. ----------- - -A version of these styles with a soft core, *lj/cut/soft*, suitable -for use in free energy calculations, is part of the FEP package and -is documented with the :doc:`pair_style */soft ` -styles. - ----------- - -.. include:: accel_styles.rst - ----------- - -Mixing, shift, table, tail correction, restart, rRESPA info -""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" - -For atom type pairs I,J and I != J, the epsilon and sigma coefficients -and cutoff distance for all of the lj/cut pair styles can be mixed. -The default mix value is *geometric*. See the "pair_modify" command -for details. - -All of the *lj/cut* pair styles support the -:doc:`pair_modify ` shift option for the energy of the -Lennard-Jones portion of the pair interaction. - -All of the *lj/cut* pair styles support the -:doc:`pair_modify ` tail option for adding a long-range -tail correction to the energy and pressure for the Lennard-Jones -portion of the pair interaction. - -All of the *lj/cut* pair styles write their information to :doc:`binary restart files `, so pair_style and pair_coeff commands do -not need to be specified in an input script that reads a restart file. - -The *lj/cut* pair styles support the use of the -*inner*, *middle*, and *outer* keywords of the :doc:`run_style respa ` command, meaning the pairwise forces can be -partitioned by distance at different levels of the rRESPA hierarchy. -The other styles only support the *pair* keyword of run_style respa. See the :doc:`run_style ` command for details. ---------- @@ -107,14 +70,6 @@ Related commands """""""""""""""" * :doc:`pair_coeff ` -* :doc:`pair_style lj/cut/coul/cut ` -* :doc:`pair_style lj/cut/coul/debye ` -* :doc:`pair_style lj/cut/coul/dsf ` -* :doc:`pair_style lj/cut/coul/long ` -* :doc:`pair_style lj/cut/coul/msm ` -* :doc:`pair_style lj/cut/coul/wolf ` -* :doc:`pair_style lj/cut/tip4p/cut ` -* :doc:`pair_style lj/cut/tip4p/long ` Default """"""" diff --git a/src/pair_smatb.h b/src/pair_smatb.h index d87546ecd1..a18392fab1 100644 --- a/src/pair_smatb.h +++ b/src/pair_smatb.h @@ -74,8 +74,8 @@ class PairSMATB : public Pair { /* latex form of the potential (R_c is cutOffEnd, \Xi is QSI): E_i = - \sum_{j,R_{ij}\leq R_c} A e^{-p \lrt{\frac{R_{ij}}{R_{0}}-1}} - -\sqrt{\sum_{j,R_{ij}\leq R_c}\Xi^2 e^{-2q\lrt{\frac{R_{ij}}{R_{0}}-1}}}. + \sum_{j,R_{ij}\leq R_c} A e^{-p \left(\frac{R_{ij}}{R_{0}}-1\right)} + -\sqrt{\sum_{j,R_{ij}\leq R_c}\Xi^2 e^{-2q\left(\frac{R_{ij}}{R_{0}}-1\right)}}. NB::this form does not have the polynomial link to 0 for the cut off */ From bfc34023b1de89080393696fd22149ca5d7a7929 Mon Sep 17 00:00:00 2001 From: Daniele Date: Fri, 12 Nov 2021 12:01:05 +0100 Subject: [PATCH 07/20] working on the documentation --- doc/src/Commands_pair.rst | 2 ++ doc/src/pair_smatb.rst | 67 +++++++++++++++++++++++++++++---------- 2 files changed, 53 insertions(+), 16 deletions(-) diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst index 7cf4e7635b..84c414abb2 100644 --- a/doc/src/Commands_pair.rst +++ b/doc/src/Commands_pair.rst @@ -240,6 +240,8 @@ OPT. * :doc:`rebo (io) ` * :doc:`resquared (go) ` * :doc:`sdpd/taitwater/isothermal ` + * :doc:`smatb ` + * :doc:`smatb/single` * :doc:`smd/hertz ` * :doc:`smd/tlsph ` * :doc:`smd/tri_surface ` diff --git a/doc/src/pair_smatb.rst b/doc/src/pair_smatb.rst index 0a54e124e0..ae9317732d 100644 --- a/doc/src/pair_smatb.rst +++ b/doc/src/pair_smatb.rst @@ -4,6 +4,9 @@ pair_style smatb command ========================= +pair_style smatb/single command +=============================== + Syntax """""" @@ -23,26 +26,34 @@ Examples .. code-block:: LAMMPS - pair_style smatb 2.5 + pair_style smatb pair_coeff 1 1 2.88 10.35 4.178 0.210 1.818 4.07293506 4.9883063257983666 Description """"""""""" -The *lj/cut* styles compute the standard 12/6 Lennard-Jones potential, +The *smatb* styles compute the Second Moment Aproximation to the Tight Binding +:ref:`(Cyrot) `, :ref:`(Gupta) `, :ref:`(Rosato) `, given by .. math:: - E_i = - \sum_{j,R_{ij}\leq R_c} A e^{-p \left(\frac{R_{ij}}{R_{0}}-1\right)} - -\sqrt{\sum_{j,R_{ij}\leq R_c}\Xi^2 e^{-2q\left(\frac{R_{ij}}{R_{0}}-1\right)}}. + E_{ik} &= A e^{-p \left(\frac{R_{ik}}{R_{0}}-1\right)} -\sqrt{ + \sum_{j,R_{ij}\leq R_c}\Xi^2 + e^{-2q\left(\frac{R_{ij}}{R_{0}}-1\right)}}.\qquad R_{ij} < R_{sc}\\ + E_{ik} &=\left(a_3\left(R_{ik}-R_c\right)^3 + +a_4\left(R_{ik}-R_c\right)^4 + +a_5\left(R_{ik}-R_c\right)^5\right) -\sqrt{ + \sum_{j,R_{ij}\left( + x_3\left(R_{ij}-R_c\right)^3 + +x_4\left(R_{ij}-R_c\right)^4 + +x_5\left(R_{ij}-R_c\right)^5 + \right)^2}. \qquad R_{sc} < R_{ij} < r_c -:math:`r_c` is the cutoff. +The polynomial coefficients a3, a4, a5, x3, x4, x5 are computed by LAMMPS smoothly +link the two exponential to zero from the inner cutoff :math:`R_{sc}` to the +outer cutoff :math:`R_c`. -See the :doc:`lj/cut/coul ` styles to add a Coulombic -pairwise interaction and the :doc:`lj/cut/tip4p ` styles to -add the TIP4P water model. Coefficients """""""""""" @@ -52,15 +63,24 @@ The following coefficients must be defined for each pair of atoms types via the file or restart files read by the :doc:`read_data ` or :doc:`read_restart ` commands, or by mixing as described below: -* :math:`\epsilon` (energy units) -* :math:`\sigma` (distance units) -* LJ cutoff (distance units) +* :math:`R_{0}` (distance units) +* :math:`p` +* :math:`q` +* :math:`A` (energy units) +* :math:`\Xi` (energy units) +* :math:`R_{cs}` (distance units) +* :math:`R_c` (distance units) -Note that :math:`\sigma` is defined in the LJ formula as the zero-crossing -distance for the potential, not as the energy minimum at :math:`2^{\frac{1}{6}} \sigma`. -The last coefficient is optional. If not specified, the global -LJ cutoff specified in the pair_style command are used. +Note that : when :math:`R_{cs} < R_{ij} < R_c` the exponentials are substituted +by a polynomial in the form: +:math:`P(R_{ij}) = P_3\left(R_{ij}-R_c\right)^3+P_4\left(R_{ij}-R_c\right)^4+P_5\left(R_{ij}-R_c\right)^5`, +where :math:`P_3`, :math:`P_4` nd :math:`P_5` are calculated at the +initialization of the potential in order to guarantee the continuity of the +function, of the first and of the second derivateves in :math:`R_{cs}`, +moreover the vaule of :math:`P(R_{ij})` and of its first and second derivative +is automatically zero in the end of the cutoff :math:`R_c` due to its polynomial +form. See the :doc:`run_style ` command for details. @@ -75,3 +95,18 @@ Default """"""" none + +---------- + +.. _Cyrot: + +**(Cyrot)** Cyrot-Lackmann and Ducastelle, Phys Rev. B, 4, 2406-2412 (1971). + +.. _Gupta: + +**(Gupta)** Gupta ,Phys Rev. B, 23, 6265-6270 (1981). + +.. _Rosato: + +**(Rosato)** Rosato and Guillope and Legrand, Philosophical Magazine A, 59.2, 321-336 (1989). + From fe5f00bbeaf9f354df1fbfd2b3f92dbcc6dbfc77 Mon Sep 17 00:00:00 2001 From: Daniele Date: Fri, 12 Nov 2021 14:37:16 +0100 Subject: [PATCH 08/20] Updating the documentation, now 'make html' do not give errors --- doc/src/Commands_pair.rst | 2 +- doc/src/pair_smatb.rst | 50 +++++++++++++++++++-------------------- doc/src/pair_style.rst | 2 ++ 3 files changed, 28 insertions(+), 26 deletions(-) diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst index 84c414abb2..4fc9e083e4 100644 --- a/doc/src/Commands_pair.rst +++ b/doc/src/Commands_pair.rst @@ -241,7 +241,7 @@ OPT. * :doc:`resquared (go) ` * :doc:`sdpd/taitwater/isothermal ` * :doc:`smatb ` - * :doc:`smatb/single` + * :doc:`smatb/single ` * :doc:`smd/hertz ` * :doc:`smd/tlsph ` * :doc:`smd/tri_surface ` diff --git a/doc/src/pair_smatb.rst b/doc/src/pair_smatb.rst index ae9317732d..ac9ecbfb75 100644 --- a/doc/src/pair_smatb.rst +++ b/doc/src/pair_smatb.rst @@ -27,32 +27,32 @@ Examples .. code-block:: LAMMPS pair_style smatb - pair_coeff 1 1 2.88 10.35 4.178 0.210 1.818 4.07293506 4.9883063257983666 + pair_coeff 1 1 2.88 10.35 4.178 0.210 1.818 4.07293506 4.9883063257983666 + Description """"""""""" -The *smatb* styles compute the Second Moment Aproximation to the Tight Binding +The *smatb* styles compute the Second Moment Approximation to the Tight Binding :ref:`(Cyrot) `, :ref:`(Gupta) `, :ref:`(Rosato) `, given by .. math:: - E_{ik} &= A e^{-p \left(\frac{R_{ik}}{R_{0}}-1\right)} -\sqrt{ - \sum_{j,R_{ij}\leq R_c}\Xi^2 - e^{-2q\left(\frac{R_{ij}}{R_{0}}-1\right)}}.\qquad R_{ij} < R_{sc}\\ - E_{ik} &=\left(a_3\left(R_{ik}-R_c\right)^3 - +a_4\left(R_{ik}-R_c\right)^4 - +a_5\left(R_{ik}-R_c\right)^5\right) -\sqrt{ - \sum_{j,R_{ij}\left( - x_3\left(R_{ij}-R_c\right)^3 - +x_4\left(R_{ij}-R_c\right)^4 - +x_5\left(R_{ij}-R_c\right)^5 - \right)^2}. \qquad R_{sc} < R_{ij} < r_c + E_{ik} =\left\lbrace\begin{array}{ll} + A e^{-p \left(\frac{R_{ik}}{R_{0}}-1\right)} + -\sqrt{\sum_{j,R_{ij}\leq R_c}\Xi^2e^{-2q\left(\frac{R_{ij}}{R_{0}}-1\right)}}& R_{ij} < R_{sc}\\ + {\left(a_3\left(R_{ik}-R_c\right)^3+a_4\left(R_{ik}-R_c\right)^4 + +a_5\left(R_{ik}-R_c\right)^5\right) + -\sqrt{\sum_{j,R_{ij}\leq R_c}\left(x_3\left(R_{ij}-R_c\right)^3 + +x_4\left(R_{ij}-R_c\right)^4+x_5\left(R_{ij}-R_c\right)^5\right)^2}} & R_{sc} < R_{ij} < r_c + \end{array} + \right. -The polynomial coefficients a3, a4, a5, x3, x4, x5 are computed by LAMMPS smoothly -link the two exponential to zero from the inner cutoff :math:`R_{sc}` to the -outer cutoff :math:`R_c`. +The polynomial coefficients :math:`a_3`, :math:`a_4`, :math:`a_5`, :math:`x_3`, +:math:`x_4`, :math:`x_5` are computed by LAMMPS smoothly +link the two exponentials and their first and second order derivatives to zero +from the inner cutoff :math:`R_{sc}` to the outer cutoff :math:`R_c`. Coefficients @@ -72,20 +72,20 @@ file or restart files read by the :doc:`read_data ` or * :math:`R_c` (distance units) -Note that : when :math:`R_{cs} < R_{ij} < R_c` the exponentials are substituted -by a polynomial in the form: -:math:`P(R_{ij}) = P_3\left(R_{ij}-R_c\right)^3+P_4\left(R_{ij}-R_c\right)^4+P_5\left(R_{ij}-R_c\right)^5`, -where :math:`P_3`, :math:`P_4` nd :math:`P_5` are calculated at the -initialization of the potential in order to guarantee the continuity of the -function, of the first and of the second derivateves in :math:`R_{cs}`, -moreover the vaule of :math:`P(R_{ij})` and of its first and second derivative -is automatically zero in the end of the cutoff :math:`R_c` due to its polynomial -form. +Note that: :math:`R_{0}` is the nearest neighbour distance, usually coincides +with the diameter of the atoms See the :doc:`run_style ` command for details. ---------- +Mixing info +""""""""""" + +For atom type pairs I,J and I != J the coefficients are not automatically mixed. + +---------- + Related commands """""""""""""""" diff --git a/doc/src/pair_style.rst b/doc/src/pair_style.rst index 1cf033ddba..5e9bc918ad 100644 --- a/doc/src/pair_style.rst +++ b/doc/src/pair_style.rst @@ -304,6 +304,8 @@ accelerated styles exist. * :doc:`rebo ` - second generation REBO potential of Brenner * :doc:`resquared ` - Everaers RE-Squared ellipsoidal potential * :doc:`sdpd/taitwater/isothermal ` - smoothed dissipative particle dynamics for water at isothermal conditions +* :doc:`smatb ` - Second Moment Approximation to the Tight Binding +* :doc:`smatb/single ` - Second Moment Approximation to the Tight Binding for single-element systems * :doc:`smd/hertz ` - * :doc:`smd/tlsph ` - * :doc:`smd/tri_surface ` - From 0eb227e7dea8ab22626fd3d1ba625aed3804a78f Mon Sep 17 00:00:00 2001 From: Daniele Date: Fri, 12 Nov 2021 14:55:48 +0100 Subject: [PATCH 09/20] working on the documentation --- doc/src/pair_smatb.rst | 26 ++++++++++++++------------ 1 file changed, 14 insertions(+), 12 deletions(-) diff --git a/doc/src/pair_smatb.rst b/doc/src/pair_smatb.rst index ac9ecbfb75..d79eff5603 100644 --- a/doc/src/pair_smatb.rst +++ b/doc/src/pair_smatb.rst @@ -27,7 +27,7 @@ Examples .. code-block:: LAMMPS pair_style smatb - pair_coeff 1 1 2.88 10.35 4.178 0.210 1.818 4.07293506 4.9883063257983666 + paiR_{c}oeff 1 1 2.88 10.35 4.178 0.210 1.818 4.07293506 4.9883063257983666 Description @@ -41,35 +41,37 @@ given by E_{ik} =\left\lbrace\begin{array}{ll} A e^{-p \left(\frac{R_{ik}}{R_{0}}-1\right)} - -\sqrt{\sum_{j,R_{ij}\leq R_c}\Xi^2e^{-2q\left(\frac{R_{ij}}{R_{0}}-1\right)}}& R_{ij} < R_{sc}\\ - {\left(a_3\left(R_{ik}-R_c\right)^3+a_4\left(R_{ik}-R_c\right)^4 - +a_5\left(R_{ik}-R_c\right)^5\right) - -\sqrt{\sum_{j,R_{ij}\leq R_c}\left(x_3\left(R_{ij}-R_c\right)^3 - +x_4\left(R_{ij}-R_c\right)^4+x_5\left(R_{ij}-R_c\right)^5\right)^2}} & R_{sc} < R_{ij} < r_c + -\sqrt{\sum_{j,R_{ij}\leq R_{c}}\Xi^2e^{-2q\left(\frac{R_{ij}}{R_{0}}-1\right)}}& R_{ij} < R_{sc}\\ + {\left(a_3\left(R_{ik}-R_{c}\right)^3+a_4\left(R_{ik}-R_{c}\right)^4 + +a_5\left(R_{ik}-R_{c}\right)^5\right) + -\sqrt{\sum_{j,R_{ij}\leq R_{c}}\left(x_3\left(R_{ij}-R_{c}\right)^3 + +x_4\left(R_{ij}-R_{c}\right)^4+x_5\left(R_{ij}-R_{c}\right)^5\right)^2}} & R_{sc} < R_{ij} < R_{c} \end{array} \right. The polynomial coefficients :math:`a_3`, :math:`a_4`, :math:`a_5`, :math:`x_3`, :math:`x_4`, :math:`x_5` are computed by LAMMPS smoothly link the two exponentials and their first and second order derivatives to zero -from the inner cutoff :math:`R_{sc}` to the outer cutoff :math:`R_c`. +from the inner cutoff :math:`R_{sc}` to the outer cutoff :math:`R_{c}`. + +:math:`R_{ik}` is the distance between the atom :math:`i` and :math:`k` Coefficients """""""""""" The following coefficients must be defined for each pair of atoms types via the -:doc:`pair_coeff ` command as in the examples above, or in the data +:doc:`paiR_{c}oeff ` command as in the examples above, or in the data file or restart files read by the :doc:`read_data ` or :doc:`read_restart ` commands, or by mixing as described below: * :math:`R_{0}` (distance units) -* :math:`p` -* :math:`q` +* :math:`p` (dimensionless) +* :math:`q` (dimensionless) * :math:`A` (energy units) * :math:`\Xi` (energy units) * :math:`R_{cs}` (distance units) -* :math:`R_c` (distance units) +* :math:`R_{c}` (distance units) Note that: :math:`R_{0}` is the nearest neighbour distance, usually coincides @@ -89,7 +91,7 @@ For atom type pairs I,J and I != J the coefficients are not automatically mixed. Related commands """""""""""""""" -* :doc:`pair_coeff ` +* :doc:`paiR_{c}oeff ` Default """"""" From 7a914c84d7ce2f4ae3f9840e104fe143883ddf33 Mon Sep 17 00:00:00 2001 From: Daniele Date: Fri, 12 Nov 2021 16:25:48 +0100 Subject: [PATCH 10/20] again correction in the documentation --- doc/src/pair_smatb.rst | 17 ++++++++++++----- 1 file changed, 12 insertions(+), 5 deletions(-) diff --git a/doc/src/pair_smatb.rst b/doc/src/pair_smatb.rst index d79eff5603..3b2c578d55 100644 --- a/doc/src/pair_smatb.rst +++ b/doc/src/pair_smatb.rst @@ -27,7 +27,7 @@ Examples .. code-block:: LAMMPS pair_style smatb - paiR_{c}oeff 1 1 2.88 10.35 4.178 0.210 1.818 4.07293506 4.9883063257983666 + pair_coeff 1 1 2.88 10.35 4.178 0.210 1.818 4.07293506 4.9883063257983666 Description @@ -41,11 +41,13 @@ given by E_{ik} =\left\lbrace\begin{array}{ll} A e^{-p \left(\frac{R_{ik}}{R_{0}}-1\right)} - -\sqrt{\sum_{j,R_{ij}\leq R_{c}}\Xi^2e^{-2q\left(\frac{R_{ij}}{R_{0}}-1\right)}}& R_{ij} < R_{sc}\\ + -\sqrt{\sum_{j,R_{ij}\leq R_{c}}\Xi^2 + e^{-2q\left(\frac{R_{ij}}{R_{0}}-1\right)}}& R_{ij} < R_{sc}\\ {\left(a_3\left(R_{ik}-R_{c}\right)^3+a_4\left(R_{ik}-R_{c}\right)^4 +a_5\left(R_{ik}-R_{c}\right)^5\right) -\sqrt{\sum_{j,R_{ij}\leq R_{c}}\left(x_3\left(R_{ij}-R_{c}\right)^3 - +x_4\left(R_{ij}-R_{c}\right)^4+x_5\left(R_{ij}-R_{c}\right)^5\right)^2}} & R_{sc} < R_{ij} < R_{c} + +x_4\left(R_{ij}-R_{c}\right)^4+x_5\left(R_{ij}-R_{c}\right)^5\right)^2}} + & R_{sc} < R_{ij} < R_{c} \end{array} \right. @@ -61,7 +63,7 @@ Coefficients """""""""""" The following coefficients must be defined for each pair of atoms types via the -:doc:`paiR_{c}oeff ` command as in the examples above, or in the data +:doc:`pair_coeff ` command as in the examples above, or in the data file or restart files read by the :doc:`read_data ` or :doc:`read_restart ` commands, or by mixing as described below: @@ -88,10 +90,15 @@ For atom type pairs I,J and I != J the coefficients are not automatically mixed. ---------- +Restrictions +"""""""""""" + +none + Related commands """""""""""""""" -* :doc:`paiR_{c}oeff ` +* :doc:`pair_coeff ` Default """"""" From b06a70c33c47417e9050270cc93fb28d5f91db29 Mon Sep 17 00:00:00 2001 From: Daniele Date: Thu, 18 Nov 2021 12:40:10 +0100 Subject: [PATCH 11/20] corrected some errors in the manual --- doc/src/pair_smatb.rst | 36 +++++++++++++++++++++--------------- 1 file changed, 21 insertions(+), 15 deletions(-) diff --git a/doc/src/pair_smatb.rst b/doc/src/pair_smatb.rst index 3b2c578d55..ca9a1fde77 100644 --- a/doc/src/pair_smatb.rst +++ b/doc/src/pair_smatb.rst @@ -38,27 +38,33 @@ The *smatb* styles compute the Second Moment Approximation to the Tight Binding given by .. math:: + E_{i} = \sum_{j,R_{ij}\leq R_{c}} \alpha(R_{ij}) - \sqrt{\sum_{j,R_{ij}\leq R_{c}}\Xi^2(R_{ij})} - E_{ik} =\left\lbrace\begin{array}{ll} - A e^{-p \left(\frac{R_{ik}}{R_{0}}-1\right)} - -\sqrt{\sum_{j,R_{ij}\leq R_{c}}\Xi^2 - e^{-2q\left(\frac{R_{ij}}{R_{0}}-1\right)}}& R_{ij} < R_{sc}\\ - {\left(a_3\left(R_{ik}-R_{c}\right)^3+a_4\left(R_{ik}-R_{c}\right)^4 - +a_5\left(R_{ik}-R_{c}\right)^5\right) - -\sqrt{\sum_{j,R_{ij}\leq R_{c}}\left(x_3\left(R_{ij}-R_{c}\right)^3 - +x_4\left(R_{ij}-R_{c}\right)^4+x_5\left(R_{ij}-R_{c}\right)^5\right)^2}} - & R_{sc} < R_{ij} < R_{c} +:math:`R_{ij}` is the distance between the atom :math:`i` and :math:`j`. +And the two functions :math:`\alpha\left(r\right)` and :math:`\Xi\left(r\right)` are: + +.. math:: + \alpha\left(r\right)=\left\lbrace\begin{array}{ll} + A e^{-p \left(\frac{r}{R_{0}}-1\right)} & r < R_{sc}\\ + a_3\left(r-R_{c}\right)^3+a_4\left(r-R_{c}\right)^4 + +a_5\left(r-R_{c}\right)^5& R_{sc} < r < R_{c} \end{array} \right. +.. math:: + \Xi\left(r\right)=\left\lbrace\begin{array}{ll} + \xi e^{-q \left(\frac{r}{R_{0}}-1\right)} & r < R_{sc}\\ + x_3\left(r-R_{c}\right)^3+x_4\left(r-R_{c}\right)^4 + +x_5\left(r-R_{c}\right)^5& R_{sc} < r < R_{c} + \end{array} + \right. + + The polynomial coefficients :math:`a_3`, :math:`a_4`, :math:`a_5`, :math:`x_3`, -:math:`x_4`, :math:`x_5` are computed by LAMMPS smoothly -link the two exponentials and their first and second order derivatives to zero +:math:`x_4`, :math:`x_5` are computed by LAMMPS: the two exponentials and their +first and second order derivatives are smoothly linked to zero, from the inner cutoff :math:`R_{sc}` to the outer cutoff :math:`R_{c}`. -:math:`R_{ik}` is the distance between the atom :math:`i` and :math:`k` - - Coefficients """""""""""" @@ -71,7 +77,7 @@ file or restart files read by the :doc:`read_data ` or * :math:`p` (dimensionless) * :math:`q` (dimensionless) * :math:`A` (energy units) -* :math:`\Xi` (energy units) +* :math:`\xi` (energy units) * :math:`R_{cs}` (distance units) * :math:`R_{c}` (distance units) From a5df4941764d99624c6d801040217646615e8c77 Mon Sep 17 00:00:00 2001 From: Daniele Date: Thu, 18 Nov 2021 14:30:26 +0100 Subject: [PATCH 12/20] added examples --- examples/smatb/AgCuPancake.data | 48 + examples/smatb/dump.smatb | 8600 +++++++++++++++++ examples/smatb/in.smatb.BulkFCC | 27 + examples/smatb/in.smatbNP | 38 + .../smatb/log.27Oct21.smatbAgCuPancake.g++ | 1127 +++ examples/smatb/log.27Oct21.smatbBulkFCC.g++ | 160 + src/pair_smatb.h | 6 +- src/pair_smatb_single.h | 6 +- 8 files changed, 10010 insertions(+), 2 deletions(-) create mode 100644 examples/smatb/AgCuPancake.data create mode 100644 examples/smatb/dump.smatb create mode 100644 examples/smatb/in.smatb.BulkFCC create mode 100644 examples/smatb/in.smatbNP create mode 100644 examples/smatb/log.27Oct21.smatbAgCuPancake.g++ create mode 100644 examples/smatb/log.27Oct21.smatbBulkFCC.g++ diff --git a/examples/smatb/AgCuPancake.data b/examples/smatb/AgCuPancake.data new file mode 100644 index 0000000000..09f732b4e9 --- /dev/null +++ b/examples/smatb/AgCuPancake.data @@ -0,0 +1,48 @@ +# AgCu Pancake : energy should be around -90.16 eV +34 atoms +2 atom types +0 30 xlo xhi +0 30 ylo yhi +0 30 zlo zhi + +Masses + +1 108 # Ag +2 64 # Cu + +Atoms # atomic + +1 1 11.8677744 17.4748811 16.8202155 +2 1 14.4591543 12.6388264 17.3769114 +3 1 19.2905996 14.8698601 15.9074284 +4 1 13.6418392 11.2583912 15.0376329 +5 1 16.5295136 18.8875825 16.3408808 +6 1 11.4394217 12.6680604 13.934792 +7 1 17.1772792 13.4579369 17.0971284 +8 1 11.7477198 12.5836832 16.6835448 +9 1 12.3254647 15.127665 12.9151285 +10 1 11.5595413 17.5592601 14.0713777 +11 1 18.9820568 14.9536515 13.1587506 +12 1 14.5653354 15.1189885 11.12255 +13 1 14.5797485 17.250847 17.5049696 +14 1 13.9305528 12.7833817 12.6633235 +15 1 12.8538576 14.9830633 17.6286053 +16 1 16.7229337 16.4525301 12.4627193 +17 1 14.0512024 17.3954338 12.7914031 +18 1 18.2824041 17.2316517 14.6999911 +19 1 16.2210303 18.9719703 13.5921161 +20 1 17.2517138 16.3080477 17.1761679 +21 1 16.0269821 11.057668 13.3712031 +22 1 16.3354169 10.9735982 16.1199203 +23 1 13.9149278 18.8223918 15.2392839 +24 1 18.1136886 12.5568867 14.5759053 +25 1 16.6484505 13.6019749 12.3834541 +26 1 11.0468778 15.1307677 15.4471491 +27 1 15.4347551 14.8811145 18.8773723 +28 2 15.1502129 14.9589199 16.3394186 +29 2 13.2837251 13.9076768 15.1588849 +30 2 13.4425035 16.3005712 15.2145264 +31 2 15.7534979 16.8960911 14.9738557 +32 2 15.4967806 13.024304 14.8837423 +33 2 14.8498337 15.0410649 13.6605697 +34 2 17.0232044 14.8712576 14.7690776 diff --git a/examples/smatb/dump.smatb b/examples/smatb/dump.smatb new file mode 100644 index 0000000000..7e046da126 --- /dev/null +++ b/examples/smatb/dump.smatb @@ -0,0 +1,8600 @@ +ITEM: TIMESTEP +50 +ITEM: NUMBER OF ATOMS +34 +ITEM: BOX BOUNDS pp pp pp +0.0000000000000000e+00 3.0000000000000000e+01 +0.0000000000000000e+00 3.0000000000000000e+01 +0.0000000000000000e+00 3.0000000000000000e+01 +ITEM: ATOMS id type xs ys zs +6 1 0.370674 0.420404 0.47149 +14 1 0.460672 0.41852 0.432087 +11 1 0.639652 0.504553 0.436168 +21 1 0.540601 0.374123 0.443148 +24 1 0.60701 0.421969 0.486349 +25 1 0.566436 0.459227 0.413766 +32 2 0.519564 0.437082 0.49495 +34 2 0.56935 0.500032 0.491838 +9 1 0.414161 0.497752 0.432411 +10 1 0.374355 0.574559 0.469254 +12 1 0.490502 0.499703 0.37824 +17 1 0.473407 0.578249 0.422754 +33 2 0.497297 0.503375 0.458739 +16 1 0.561339 0.560137 0.419936 +18 1 0.616909 0.575654 0.489699 +19 1 0.537545 0.642161 0.455445 +31 2 0.524729 0.566645 0.49895 +2 1 0.473742 0.420536 0.579327 +4 1 0.450202 0.371666 0.506856 +8 1 0.380988 0.421172 0.560588 +15 1 0.418899 0.498224 0.583519 +29 2 0.437456 0.457696 0.509079 +3 1 0.647934 0.491881 0.524905 +7 1 0.572877 0.44522 0.568745 +22 1 0.539329 0.366444 0.529206 +27 1 0.516313 0.492195 0.622096 +28 2 0.500476 0.497512 0.54372 +1 1 0.393266 0.591305 0.55498 +13 1 0.491759 0.576225 0.582494 +23 1 0.46575 0.63209 0.510436 +26 1 0.358202 0.500111 0.514116 +30 2 0.442022 0.540367 0.508884 +5 1 0.562491 0.628751 0.540272 +20 1 0.580384 0.535563 0.568062 +ITEM: TIMESTEP +100 +ITEM: NUMBER OF ATOMS +34 +ITEM: BOX BOUNDS pp pp pp +0.0000000000000000e+00 3.0000000000000000e+01 +0.0000000000000000e+00 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a/examples/smatb/in.smatb.BulkFCC b/examples/smatb/in.smatb.BulkFCC new file mode 100644 index 0000000000..286ee2accf --- /dev/null +++ b/examples/smatb/in.smatb.BulkFCC @@ -0,0 +1,27 @@ +# -*- lammps -*- + +units metal +atom_style atomic +boundary p p p + +lattice fcc 4.0782 + +region myreg block 0 8 0 8 0 8 + +create_box 1 myreg + +create_atoms 1 box + +mass 1 196.96655 # Au + +pair_style smatb/single +pair_coeff 1 1 2.88 10.35 4.178 0.210 1.818 4.07293506 4.9883063257983666 + +neighbor 8.0 bin +neigh_modify every 1 delay 0 check yes + +thermo 1 +fix boxmin all box/relax iso 1.0 +minimize 1.0e-8 1.0e-10 10000 100000 +unfix boxmin +minimize 1.0e-8 1.0e-10 10000 100000 diff --git a/examples/smatb/in.smatbNP b/examples/smatb/in.smatbNP new file mode 100644 index 0000000000..9a03a3d994 --- /dev/null +++ b/examples/smatb/in.smatbNP @@ -0,0 +1,38 @@ +# -*- lammps -*- + +units metal +atom_style atomic +boundary p p p + +read_data AgCuPancake.data + +pair_style smatb +# NN p q a qsi cutOff_Start cutOff_End +pair_coeff 1 1 2.89 10.85 3.18 0.1031 1.1895 4.08707719 5.0056268338740553 +pair_coeff 1 2 2.725 10.70 2.805 0.0977 1.2275 4.08707719 4.4340500673763259 +pair_coeff 2 2 2.56 10.55 2.43 0.0894 1.2799 3.62038672 4.4340500673763259 + + +neighbor 8.0 bin +neigh_modify every 1 delay 0 check yes + +thermo 1 +minimize 1.0e-8 1.0e-10 10000 100000 + +velocity all create 600.0 761341 rot yes mom yes + +fix 1 all nve +thermo 10 +timestep 0.005 + +#dump 1 all atom 50 dump.smatb + +#dump 2 all image 10 image.*.jpg element element & +# axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 element Si C + +#dump 3 all movie 10 movie.mpg element element & +# axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 element Si C + +run 10000 \ No newline at end of file diff --git a/examples/smatb/log.27Oct21.smatbAgCuPancake.g++ b/examples/smatb/log.27Oct21.smatbAgCuPancake.g++ new file mode 100644 index 0000000000..bd162728f2 --- /dev/null +++ b/examples/smatb/log.27Oct21.smatbAgCuPancake.g++ @@ -0,0 +1,1127 @@ +LAMMPS (27 Oct 2021) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# -*- lammps -*- + +units metal +atom_style atomic +boundary p p p + +read_data AgCuPancake.data +Reading data file ... + orthogonal box = (0.0000000 0.0000000 0.0000000) to (30.000000 30.000000 30.000000) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 34 atoms + read_data CPU = 0.000 seconds + +pair_style smatb +# NN p q a qsi cutOff_Start cutOff_End +pair_coeff 1 1 2.89 10.85 3.18 0.1031 1.1895 4.08707719 5.0056268338740553 +pair_coeff 1 2 2.725 10.70 2.805 0.0977 1.2275 4.08707719 4.4340500673763259 +pair_coeff 2 2 2.56 10.55 2.43 0.0894 1.2799 3.62038672 4.4340500673763259 + + +neighbor 8.0 bin +neigh_modify every 1 delay 0 check yes + +thermo 1 +minimize 1.0e-8 1.0e-10 10000 100000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 13.005627 + ghost atom cutoff = 13.005627 + binsize = 6.5028134, bins = 5 5 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair smatb, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.186 | 4.186 | 4.186 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -90.165962 0 -90.165962 0.15999216 + 1 0 -90.165962 0 -90.165962 0.016319576 +Loop time of 6.8907e-05 on 1 procs for 1 steps with 34 atoms + +98.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -90.1659620528124 -90.1659620528124 -90.1659622946346 + Force two-norm initial, final = 0.0024917172 0.0017840646 + Force max component initial, final = 0.00098891473 0.00054742198 + Final line search alpha, max atom move = 1.0000000 0.00054742198 + Iterations, force evaluations = 1 2 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 5.6089e-05 | 5.6089e-05 | 5.6089e-05 | 0.0 | 81.40 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 1.725e-06 | 1.725e-06 | 1.725e-06 | 0.0 | 2.50 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1.109e-05 | | | 16.10 + +Nlocal: 34.0000 ave 34 max 34 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 56.0000 ave 56 max 56 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 561.000 ave 561 max 561 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 561 +Ave neighs/atom = 16.500000 +Neighbor list builds = 0 +Dangerous builds = 0 + +velocity all create 600.0 761341 rot yes mom yes + +fix 1 all nve +thermo 10 +timestep 0.005 + +#dump 1 all atom 50 dump.smatb + +#dump 2 all image 10 image.*.jpg element element # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 element Si C + +#dump 3 all movie 10 movie.mpg element element # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 element Si C + +run 10000 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Per MPI rank memory allocation (min/avg/max) = 3.061 | 3.061 | 3.061 Mbytes +Step Temp E_pair E_mol TotEng Press + 1 600 -90.165962 0 -87.606611 101.26402 + 10 298.0506 -88.871794 0 -87.600434 548.48617 + 20 248.60946 -88.662484 0 -87.602019 90.486083 + 30 221.44826 -88.545423 0 -87.600817 -508.39815 + 40 228.33268 -88.575214 0 -87.601242 -589.39365 + 50 245.7154 -88.649826 0 -87.601706 65.305495 + 60 273.03023 -88.765916 0 -87.601283 398.01803 + 70 366.50025 -89.166263 0 -87.602925 207.77985 + 80 276.91193 -88.782331 0 -87.60114 8.3684522 + 90 307.868 -88.915252 0 -87.602015 -304.72741 + 100 322.45302 -88.977777 0 -87.602327 -205.15812 + 110 303.31578 -88.896089 0 -87.60227 260.03553 + 120 269.99988 -88.753066 0 -87.601359 351.68785 + 130 286.8011 -88.825253 0 -87.601879 -64.479292 + 140 287.40216 -88.827221 0 -87.601282 -315.09505 + 150 328.85371 -89.004517 0 -87.601764 -298.80386 + 160 284.47173 -88.814826 0 -87.601388 358.1389 + 170 280.279 -88.797886 0 -87.602332 467.92358 + 180 311.43691 -88.931598 0 -87.603138 -77.489811 + 190 193.15923 -88.423986 0 -87.600048 -425.5563 + 200 304.96368 -88.902942 0 -87.602094 -596.60958 + 210 302.68927 -88.892198 0 -87.601051 91.636064 + 220 309.19801 -88.920064 0 -87.601153 621.21354 + 230 380.73063 -89.22681 0 -87.602771 447.14396 + 240 284.74877 -88.816012 0 -87.601392 -119.01968 + 250 238.52309 -88.61849 0 -87.601049 -501.65646 + 260 259.11102 -88.707412 0 -87.602152 -368.93359 + 270 251.74586 -88.674842 0 -87.600999 175.03119 + 280 382.00434 -89.231874 0 -87.602403 290.82425 + 290 310.3687 -88.924886 0 -87.600982 293.57749 + 300 279.433 -88.79349 0 -87.601545 -42.519241 + 310 276.82128 -88.781921 0 -87.601116 -274.91273 + 320 290.86073 -88.842663 0 -87.601972 -251.72319 + 330 247.13231 -88.655944 0 -87.60178 215.5825 + 340 304.78418 -88.902207 0 -87.602125 224.33743 + 350 321.83348 -88.975242 0 -87.602434 -146.36749 + 360 256.1084 -88.693238 0 -87.600785 -243.86723 + 370 333.28383 -89.023692 0 -87.602042 -202.7226 + 380 324.46336 -88.985932 0 -87.601906 338.96104 + 390 297.78689 -88.872153 0 -87.601918 474.90823 + 400 323.523 -88.983153 0 -87.603138 70.699072 + 410 241.32969 -88.630465 0 -87.601053 -335.98449 + 420 216.24017 -88.522752 0 -87.600361 -483.64034 + 430 340.87719 -89.057194 0 -87.603153 -153.19639 + 440 297.22954 -88.871197 0 -87.603339 437.42311 + 450 297.67599 -88.8724 0 -87.602638 411.10618 + 460 347.10992 -89.082494 0 -87.601867 -85.383428 + 470 310.98706 -88.928867 0 -87.602325 -258.83538 + 480 243.70408 -88.64023 0 -87.600689 -209.15529 + 490 202.36375 -88.462523 0 -87.599323 30.433491 + 500 310.02578 -88.925742 0 -87.603301 102.03538 + 510 311.17419 -88.929206 0 -87.601866 141.67864 + 520 338.18968 -89.045078 0 -87.602502 -16.941008 + 530 264.61141 -88.730468 0 -87.601746 187.78747 + 540 304.0748 -88.899894 0 -87.602837 -23.335389 + 550 257.2387 -88.699533 0 -87.60226 -76.623864 + 560 255.29649 -88.689478 0 -87.600489 -157.6005 + 570 296.00752 -88.86567 0 -87.603025 -80.312046 + 580 276.10128 -88.780334 0 -87.6026 53.17176 + 590 308.39452 -88.918678 0 -87.603195 38.274105 + 600 287.50603 -88.829033 0 -87.602652 114.15043 + 610 325.44631 -88.990713 0 -87.602494 -149.00031 + 620 296.79101 -88.868281 0 -87.602294 -31.191595 + 630 233.20643 -88.596762 0 -87.602 51.803242 + 640 366.28772 -89.16588 0 -87.603448 -35.874837 + 650 287.00582 -88.826607 0 -87.602359 108.51296 + 660 250.92942 -88.672951 0 -87.60259 71.245421 + 670 262.05685 -88.719309 0 -87.601484 -45.906179 + 680 325.28482 -88.989008 0 -87.601478 -153.5577 + 690 305.21477 -88.902942 0 -87.601023 86.906849 + 700 311.86315 -88.931883 0 -87.601604 101.32482 + 710 236.96144 -88.61142 0 -87.60064 80.204649 + 720 279.15425 -88.792529 0 -87.601773 -299.79972 + 730 324.76243 -88.988046 0 -87.602745 -190.80505 + 740 263.42453 -88.726147 0 -87.602488 265.91457 + 750 302.62838 -88.893264 0 -87.602377 140.40681 + 760 319.02473 -88.96278 0 -87.601953 31.374117 + 770 250.8839 -88.672034 0 -87.601867 -107.29433 + 780 270.67757 -88.756034 0 -87.601436 -223.11211 + 790 325.22943 -88.989523 0 -87.60223 -7.8218354 + 800 315.84743 -88.949085 0 -87.601811 158.29361 + 810 285.44223 -88.818547 0 -87.600969 348.1465 + 820 273.78228 -88.769575 0 -87.601733 -40.315077 + 830 278.78036 -88.790787 0 -87.601626 -239.09329 + 840 301.53249 -88.887576 0 -87.601364 -210.8338 + 850 299.43388 -88.879524 0 -87.602263 97.287213 + 860 289.9817 -88.83822 0 -87.601278 236.16201 + 870 308.32291 -88.917016 0 -87.601838 26.230231 + 880 286.88415 -88.826564 0 -87.602836 -12.642436 + 890 293.46738 -88.854834 0 -87.603024 -177.77579 + 900 260.54906 -88.713526 0 -87.602132 -138.78025 + 910 310.93853 -88.928482 0 -87.602147 5.3207191 + 920 331.11482 -89.015365 0 -87.602967 181.82814 + 930 278.62443 -88.790683 0 -87.602186 313.60224 + 940 307.93562 -88.915181 0 -87.601656 -139.69608 + 950 291.81836 -88.846372 0 -87.601596 -327.26973 + 960 277.8025 -88.786647 0 -87.601657 -129.44547 + 970 261.49577 -88.717364 0 -87.601931 242.6305 + 980 308.0163 -88.916951 0 -87.603082 169.78602 + 990 290.00437 -88.838536 0 -87.601498 44.660874 + 1000 357.1344 -89.126236 0 -87.602849 -265.91044 + 1010 283.45708 -88.810737 0 -87.601627 -152.47623 + 1020 297.97492 -88.874959 0 -87.603921 70.00523 + 1030 279.12249 -88.792681 0 -87.602061 159.79846 + 1040 312.39383 -88.934418 0 -87.601876 158.68328 + 1050 337.09276 -89.040629 0 -87.602731 -31.702724 + 1060 227.23727 -88.568884 0 -87.599584 -28.800733 + 1070 283.40375 -88.811423 0 -87.60254 -124.80818 + 1080 271.42275 -88.759439 0 -87.601662 -37.628741 + 1090 335.15468 -89.032775 0 -87.603144 -56.099081 + 1100 261.64481 -88.717593 0 -87.601525 176.07594 + 1110 297.2909 -88.870077 0 -87.601957 205.98241 + 1120 290.77288 -88.843161 0 -87.602844 -84.55887 + 1130 317.14042 -88.955942 0 -87.603153 -340.75016 + 1140 359.81744 -89.138017 0 -87.603185 -105.8786 + 1150 209.98715 -88.49576 0 -87.600042 230.91225 + 1160 324.43808 -88.986117 0 -87.602199 217.03324 + 1170 325.4821 -88.990737 0 -87.602366 1.5123229 + 1180 248.5009 -88.662178 0 -87.602177 -119.39002 + 1190 277.64425 -88.787604 0 -87.603289 -117.53181 + 1200 320.04284 -88.968181 0 -87.603011 -25.685206 + 1210 364.27176 -89.157253 0 -87.603421 75.929091 + 1220 234.49906 -88.600929 0 -87.600654 198.93977 + 1230 323.21645 -88.981743 0 -87.603036 -26.795407 + 1240 306.44746 -88.909845 0 -87.602668 -226.30248 + 1250 262.65422 -88.721948 0 -87.601575 -139.61234 + 1260 297.83104 -88.874145 0 -87.603721 127.64441 + 1270 319.69077 -88.967441 0 -87.603773 211.1439 + 1280 322.04803 -88.975391 0 -87.601668 120.21183 + 1290 302.37605 -88.891213 0 -87.601402 -164.43253 + 1300 226.70372 -88.568572 0 -87.601548 -143.94049 + 1310 222.50036 -88.550282 0 -87.601188 -163.7893 + 1320 338.85208 -89.048398 0 -87.602995 -102.76279 + 1330 370.2677 -89.182829 0 -87.603421 202.90736 + 1340 304.48434 -88.900827 0 -87.602023 436.17765 + 1350 271.13466 -88.758223 0 -87.601675 108.36451 + 1360 292.87592 -88.851046 0 -87.601759 -411.70922 + 1370 286.17601 -88.822909 0 -87.602201 -323.81016 + 1380 271.92765 -88.761741 0 -87.60181 -38.742365 + 1390 277.75266 -88.785982 0 -87.601205 391.17924 + 1400 347.88168 -89.086571 0 -87.602652 183.08725 + 1410 295.96621 -88.86433 0 -87.601861 -84.0265 + 1420 261.00333 -88.715462 0 -87.60213 -94.433666 + 1430 244.17278 -88.644119 0 -87.60258 -163.1004 + 1440 301.17108 -88.888009 0 -87.603338 -144.27123 + 1450 356.09498 -89.121777 0 -87.602823 -1.8206165 + 1460 332.86257 -89.021897 0 -87.602043 179.46074 + 1470 276.25226 -88.779864 0 -87.601487 376.39659 + 1480 302.47254 -88.892321 0 -87.602098 -88.155871 + 1490 246.60945 -88.652741 0 -87.600807 -132.37692 + 1500 284.04878 -88.813017 0 -87.601383 -290.0804 + 1510 283.76682 -88.812624 0 -87.602193 -33.272095 + 1520 254.7339 -88.688407 0 -87.601818 248.83014 + 1530 318.68849 -88.962694 0 -87.603302 99.197646 + 1540 322.71768 -88.979845 0 -87.603265 -45.038776 + 1550 243.53105 -88.639953 0 -87.601151 -131.47472 + 1560 267.44357 -88.742006 0 -87.601203 -89.590067 + 1570 286.79346 -88.824365 0 -87.601023 73.346429 + 1580 356.46927 -89.123462 0 -87.602912 -33.880707 + 1590 299.98929 -88.882122 0 -87.602492 136.18054 + 1600 277.07373 -88.785253 0 -87.603371 124.34489 + 1610 295.80216 -88.865226 0 -87.603457 -102.03415 + 1620 289.16666 -88.835667 0 -87.602202 -111.10681 + 1630 287.95146 -88.829784 0 -87.601503 -111.35052 + 1640 286.80875 -88.825858 0 -87.602451 83.844874 + 1650 275.08285 -88.775129 0 -87.60174 129.65013 + 1660 306.29672 -88.908967 0 -87.602432 -114.4214 + 1670 267.75873 -88.744656 0 -87.602508 -25.706225 + 1680 305.78446 -88.906817 0 -87.602467 -59.786573 + 1690 312.45402 -88.935284 0 -87.602484 27.295541 + 1700 279.11278 -88.794103 0 -87.603523 89.965543 + 1710 288.88848 -88.835185 0 -87.602907 46.419876 + 1720 310.9645 -88.928819 0 -87.602373 -93.075985 + 1730 268.93523 -88.747955 0 -87.600789 -91.989455 + 1740 294.57034 -88.858645 0 -87.602131 61.734208 + 1750 321.07641 -88.971939 0 -87.60236 -56.677925 + 1760 316.37702 -88.951114 0 -87.601581 209.15256 + 1770 277.22368 -88.785542 0 -87.603021 36.332449 + 1780 216.82668 -88.526023 0 -87.60113 -65.279021 + 1790 277.5677 -88.785691 0 -87.601702 -267.0748 + 1800 305.49588 -88.906685 0 -87.603566 -121.29205 + 1810 245.19957 -88.647543 0 -87.601624 293.34959 + 1820 344.99793 -89.073805 0 -87.602187 21.468923 + 1830 339.88657 -89.052485 0 -87.60267 -0.74286605 + 1840 246.70406 -88.653429 0 -87.601092 -88.583558 + 1850 324.78426 -88.989278 0 -87.603883 -127.0114 + 1860 288.73025 -88.833258 0 -87.601655 211.26226 + 1870 278.825 -88.791203 0 -87.601851 57.213965 + 1880 259.9335 -88.710377 0 -87.601609 22.449955 + 1890 256.11656 -88.693666 0 -87.601179 -140.61185 + 1900 281.84197 -88.804539 0 -87.602318 -112.01218 + 1910 319.25233 -88.964241 0 -87.602443 -43.005465 + 1920 335.34404 -89.033272 0 -87.602833 152.12463 + 1930 287.22826 -88.826665 0 -87.601468 249.61663 + 1940 310.67727 -88.926909 0 -87.601688 -10.319445 + 1950 283.51674 -88.811636 0 -87.602271 -162.04573 + 1960 279.31371 -88.793728 0 -87.602292 -265.7411 + 1970 256.30742 -88.694226 0 -87.600925 -38.707208 + 1980 333.25931 -89.024082 0 -87.602536 192.87856 + 1990 262.09798 -88.718972 0 -87.600971 283.75345 + 2000 289.03468 -88.834899 0 -87.601997 -87.145015 + 2010 259.61063 -88.707653 0 -87.600262 -260.74116 + 2020 340.97507 -89.056481 0 -87.602023 -187.81852 + 2030 306.81218 -88.910403 0 -87.601669 237.58171 + 2040 252.35573 -88.67799 0 -87.601545 322.76321 + 2050 284.67415 -88.816302 0 -87.602001 -3.8812621 + 2060 309.79645 -88.923171 0 -87.601708 -392.72626 + 2070 310.38253 -88.925966 0 -87.602003 -278.95375 + 2080 230.78966 -88.584789 0 -87.600336 293.00497 + 2090 296.90589 -88.868332 0 -87.601855 299.99507 + 2100 335.41016 -89.032518 0 -87.601798 21.683373 + 2110 288.43159 -88.831561 0 -87.601232 -250.86825 + 2120 220.80849 -88.542642 0 -87.600765 -136.68286 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-87.601508 243.58529 + 9160 268.07276 -88.744717 0 -87.60123 20.079915 + 9170 264.62976 -88.730667 0 -87.601866 -277.89092 + 9180 275.90424 -88.778953 0 -87.60206 -275.66381 + 9190 281.94929 -88.804611 0 -87.601932 13.526196 + 9200 281.13084 -88.801203 0 -87.602016 294.38319 + 9210 314.62854 -88.944577 0 -87.602503 105.79101 + 9220 292.02357 -88.84761 0 -87.601958 -104.69927 + 9230 263.09361 -88.72319 0 -87.600942 -128.10326 + 9240 331.45587 -89.016941 0 -87.603088 -18.190047 + 9250 285.33158 -88.81914 0 -87.602034 227.59969 + 9260 299.98924 -88.882009 0 -87.602379 32.577895 + 9270 308.2903 -88.916567 0 -87.601528 -133.67016 + 9280 282.91862 -88.808383 0 -87.601569 -117.01408 + 9290 262.06397 -88.720688 0 -87.602832 16.64012 + 9300 296.132 -88.866211 0 -87.603035 150.55861 + 9310 273.2275 -88.766914 0 -87.601439 73.160286 + 9320 307.91507 -88.915968 0 -87.602531 -149.79118 + 9330 291.13943 -88.844154 0 -87.602274 -149.00604 + 9340 277.13879 -88.783771 0 -87.601612 -29.054577 + 9350 311.97519 -88.933324 0 -87.602568 44.536142 + 9360 317.72694 -88.957781 0 -87.602489 154.81556 + 9370 235.45594 -88.605049 0 -87.600692 137.48304 + 9380 231.13782 -88.586808 0 -87.60087 -93.891428 + 9390 294.82803 -88.859655 0 -87.602041 -264.31551 + 9400 362.55838 -89.148714 0 -87.60219 -156.86709 + 9410 339.81674 -89.051615 0 -87.602098 271.51139 + 9420 280.89936 -88.800362 0 -87.602162 395.57822 + 9430 305.34246 -88.905082 0 -87.602618 -5.3355995 + 9440 273.25794 -88.76723 0 -87.601625 -302.23068 + 9450 238.78972 -88.619508 0 -87.60093 -319.11968 + 9460 311.18937 -88.929597 0 -87.602192 -0.68489272 + 9470 338.35461 -89.045304 0 -87.602024 211.3674 + 9480 296.18865 -88.865202 0 -87.601785 253.48027 + 9490 287.39009 -88.828514 0 -87.602627 11.560189 + 9500 222.64679 -88.550865 0 -87.601147 -102.26318 + 9510 282.26405 -88.80587 0 -87.601848 -244.32346 + 9520 329.66107 -89.008214 0 -87.602016 -201.7463 + 9530 318.29206 -88.959585 0 -87.601883 338.24867 + 9540 277.64692 -88.786011 0 -87.601685 362.92276 + 9550 299.9758 -88.881901 0 -87.602329 -52.986848 + 9560 264.07935 -88.728095 0 -87.601642 -257.17293 + 9570 271.78597 -88.761247 0 -87.601921 -322.32643 + 9580 293.25633 -88.853227 0 -87.602318 15.509204 + 9590 313.99297 -88.941965 0 -87.602601 203.41962 + 9600 314.0622 -88.942163 0 -87.602504 261.82469 + 9610 290.14214 -88.839283 0 -87.601657 -36.0876 + 9620 308.94913 -88.919943 0 -87.602094 -188.60605 + 9630 283.60522 -88.811507 0 -87.601765 -82.315739 + 9640 261.14737 -88.715734 0 -87.601788 33.628265 + 9650 255.36423 -88.690939 0 -87.601662 191.27378 + 9660 286.57809 -88.824936 0 -87.602513 -9.4340498 + 9670 283.19171 -88.810525 0 -87.602547 -215.96343 + 9680 313.56792 -88.939496 0 -87.601945 -123.18549 + 9690 336.09815 -89.035376 0 -87.601721 60.038925 + 9700 272.18381 -88.76201 0 -87.600987 352.23962 + 9710 297.62806 -88.871878 0 -87.602321 107.42505 + 9720 265.59711 -88.733728 0 -87.600801 -85.858056 + 9730 303.23247 -88.895251 0 -87.601788 -388.61966 + 9740 256.8463 -88.697047 0 -87.601448 -108.71472 + 9750 276.03836 -88.779084 0 -87.601619 213.48947 + 9760 342.20761 -89.06272 0 -87.603005 199.03836 + 9770 333.75262 -89.026471 0 -87.602821 78.008338 + 9780 311.14422 -88.928916 0 -87.601704 -144.25471 + 9790 296.38674 -88.866209 0 -87.601946 -128.04915 + 9800 250.03064 -88.6681 0 -87.601573 5.7582715 + 9810 290.52821 -88.841724 0 -87.602451 136.19024 + 9820 262.7407 -88.722173 0 -87.60143 64.707606 + 9830 299.20995 -88.878061 0 -87.601756 -237.61353 + 9840 315.1346 -88.945859 0 -87.601626 -46.37683 + 9850 288.53998 -88.832109 0 -87.601317 134.10721 + 9860 256.50104 -88.694755 0 -87.600628 104.9712 + 9870 318.6017 -88.961241 0 -87.602219 -31.68379 + 9880 325.37115 -88.990064 0 -87.602165 -78.599349 + 9890 306.49052 -88.909116 0 -87.601755 -49.123798 + 9900 282.88958 -88.80931 0 -87.60262 51.563119 + 9910 299.93938 -88.882506 0 -87.603089 83.125725 + 9920 278.97804 -88.792051 0 -87.602047 22.40744 + 9930 258.23652 -88.702905 0 -87.601375 7.7553914 + 9940 297.88687 -88.872442 0 -87.60178 -90.767726 + 9950 316.93813 -88.953574 0 -87.601647 -139.45285 + 9960 284.60319 -88.815957 0 -87.601958 178.99591 + 9970 267.65923 -88.743258 0 -87.601534 177.69007 + 9980 283.9857 -88.81345 0 -87.602085 -66.889934 + 9990 303.62269 -88.898221 0 -87.603093 -299.83071 + 10000 260.03075 -88.710707 0 -87.601524 -73.881784 + 10001 258.76961 -88.705262 0 -87.601458 -43.203807 +Loop time of 0.17839 on 1 procs for 10000 steps with 34 atoms + +Performance: 24216.636 ns/day, 0.001 hours/ns, 56057.027 timesteps/s +90.3% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.15624 | 0.15624 | 0.15624 | 0.0 | 87.59 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.0036623 | 0.0036623 | 0.0036623 | 0.0 | 2.05 +Output | 0.011836 | 0.011836 | 0.011836 | 0.0 | 6.63 +Modify | 0.0036767 | 0.0036767 | 0.0036767 | 0.0 | 2.06 +Other | | 0.002972 | | | 1.67 + +Nlocal: 34.0000 ave 34 max 34 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 56.0000 ave 56 max 56 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 561.000 ave 561 max 561 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 561 +Ave neighs/atom = 16.500000 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/smatb/log.27Oct21.smatbBulkFCC.g++ b/examples/smatb/log.27Oct21.smatbBulkFCC.g++ new file mode 100644 index 0000000000..0902915117 --- /dev/null +++ b/examples/smatb/log.27Oct21.smatbBulkFCC.g++ @@ -0,0 +1,160 @@ +LAMMPS (27 Oct 2021) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# -*- lammps -*- + +units metal +atom_style atomic +boundary p p p + +lattice fcc 4.0782 +Lattice spacing in x,y,z = 4.0782000 4.0782000 4.0782000 + +region myreg block 0 8 0 8 0 8 + +create_box 1 myreg +Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (32.625600 32.625600 32.625600) + 1 by 1 by 1 MPI processor grid + +create_atoms 1 box +Created 2048 atoms + using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (32.625600 32.625600 32.625600) + create_atoms CPU = 0.001 seconds + +mass 1 196.96655 # Au + +pair_style smatb/single +pair_coeff 1 1 2.88 10.35 4.178 0.210 1.818 4.07293506 4.9883063257983666 + +neighbor 8.0 bin +neigh_modify every 1 delay 0 check yes + +thermo 1 +fix boxmin all box/relax iso 1.0 +minimize 1.0e-8 1.0e-10 10000 100000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12.988306 + ghost atom cutoff = 12.988306 + binsize = 6.4941532, bins = 6 6 6 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair smatb/single, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 6.601 | 6.601 | 6.601 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 0 -7800.9629 0 -7800.9629 -17598.853 34727.66 + 1 0 -7801.0757 0 -7801.0757 -17102.698 34717.243 + 2 0 -7801.1852 0 -7801.1852 -16605.672 34706.828 + 3 0 -7801.2915 0 -7801.2915 -16107.773 34696.415 + 4 0 -7801.3946 0 -7801.3946 -15609 34686.004 + 5 0 -7801.4944 0 -7801.4944 -15109.353 34675.595 + 6 0 -7801.5909 0 -7801.5909 -14608.829 34665.188 + 7 0 -7801.6841 0 -7801.6841 -14107.429 34654.783 + 8 0 -7801.7741 0 -7801.7741 -13605.15 34644.38 + 9 0 -7801.8608 0 -7801.8608 -13101.992 34633.98 + 10 0 -7801.9442 0 -7801.9442 -12597.953 34623.581 + 11 0 -7802.0243 0 -7802.0243 -12093.033 34613.185 + 12 0 -7802.1011 0 -7802.1011 -11587.23 34602.79 + 13 0 -7802.1746 0 -7802.1746 -11080.543 34592.398 + 14 0 -7802.2448 0 -7802.2448 -10572.902 34582.008 + 15 0 -7802.3117 0 -7802.3117 -10064.258 34571.62 + 16 0 -7802.3753 0 -7802.3753 -9554.6096 34561.234 + 17 0 -7802.4356 0 -7802.4356 -9043.9555 34550.85 + 18 0 -7802.4925 0 -7802.4925 -8532.2942 34540.468 + 19 0 -7802.5462 0 -7802.5462 -8019.6245 34530.088 + 20 0 -7802.5964 0 -7802.5964 -7505.945 34519.711 + 21 0 -7802.6434 0 -7802.6434 -6991.2543 34509.335 + 22 0 -7802.687 0 -7802.687 -6475.5513 34498.961 + 23 0 -7802.7272 0 -7802.7272 -5958.8344 34488.59 + 24 0 -7802.7641 0 -7802.7641 -5441.1024 34478.221 + 25 0 -7802.7977 0 -7802.7977 -4922.354 34467.853 + 26 0 -7802.8278 0 -7802.8278 -4402.5878 34457.488 + 27 0 -7802.8546 0 -7802.8546 -3881.8024 34447.125 + 28 0 -7802.878 0 -7802.878 -3359.9966 34436.764 + 29 0 -7802.8981 0 -7802.8981 -2837.1689 34426.405 + 30 0 -7802.9147 0 -7802.9147 -2313.3181 34416.048 + 31 0 -7802.928 0 -7802.928 -1788.4427 34405.693 + 32 0 -7802.9378 0 -7802.9378 -1262.5414 34395.34 + 33 0 -7802.9443 0 -7802.9443 -735.61295 34384.99 + 34 0 -7802.9473 0 -7802.9473 -207.6559 34374.641 + 35 0 -7802.9476 0 -7802.9476 0.90227419 34370.559 + 36 0 -7802.9476 0 -7802.9476 0.99992446 34370.557 +Loop time of 0.142744 on 1 procs for 36 steps with 2048 atoms + +100.0% CPU use with 1 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -7800.9628521055 -7802.94781441221 -7802.94781442797 + Force two-norm initial, final = 1144.4464 4.8784902e-06 + Force max component initial, final = 1144.4464 4.8784902e-06 + Final line search alpha, max atom move = 0.015845171 7.7300512e-08 + Iterations, force evaluations = 36 38 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.13461 | 0.13461 | 0.13461 | 0.0 | 94.30 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.0012706 | 0.0012706 | 0.0012706 | 0.0 | 0.89 +Output | 0.00066993 | 0.00066993 | 0.00066993 | 0.0 | 0.47 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.006191 | | | 4.34 + +Nlocal: 2048.00 ave 2048 max 2048 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 10147.0 ave 10147 max 10147 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 567296.0 ave 567296 max 567296 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 567296 +Ave neighs/atom = 277.00000 +Neighbor list builds = 0 +Dangerous builds = 0 +unfix boxmin +minimize 1.0e-8 1.0e-10 10000 100000 +Per MPI rank memory allocation (min/avg/max) = 6.601 | 6.601 | 6.601 Mbytes +Step Temp E_pair E_mol TotEng Press + 36 0 -7802.9476 0 -7802.9476 0.99992446 + 37 0 -7802.9476 0 -7802.9476 0.99992446 +Loop time of 0.0105782 on 1 procs for 1 steps with 2048 atoms + +100.0% CPU use with 1 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -7802.94759154184 -7802.94759154184 -7802.94759154185 + Force two-norm initial, final = 4.7040841e-12 1.3779243e-12 + Force max component initial, final = 1.1096422e-13 4.1164848e-14 + Final line search alpha, max atom move = 1.0000000 4.1164848e-14 + Iterations, force evaluations = 1 2 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.010394 | 0.010394 | 0.010394 | 0.0 | 98.25 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 8.6608e-05 | 8.6608e-05 | 8.6608e-05 | 0.0 | 0.82 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 9.804e-05 | | | 0.93 + +Nlocal: 2048.00 ave 2048 max 2048 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 10147.0 ave 10147 max 10147 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 567296.0 ave 567296 max 567296 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 567296 +Ave neighs/atom = 277.00000 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/src/pair_smatb.h b/src/pair_smatb.h index a18392fab1..967a46327f 100644 --- a/src/pair_smatb.h +++ b/src/pair_smatb.h @@ -11,7 +11,11 @@ See the README file in the top-level LAMMPS directory. This style is written by Daniele Rapetti (iximiel@gmail.com) - ------------------------------------------------------------------------- */ +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- +This pair style is written by Daniele Rapetti (iximiel@gmail.com) +------------------------------------------------------------------------- */ #ifdef PAIR_CLASS // clang-format off diff --git a/src/pair_smatb_single.h b/src/pair_smatb_single.h index 8d31a7d047..e8b29d5303 100644 --- a/src/pair_smatb_single.h +++ b/src/pair_smatb_single.h @@ -11,7 +11,11 @@ See the README file in the top-level LAMMPS directory. This pair style is written by Daniele Rapetti (iximiel@gmail.com) - ------------------------------------------------------------------------- */ +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- +This pair style is written by Daniele Rapetti (iximiel@gmail.com) +------------------------------------------------------------------------- */ #ifdef PAIR_CLASS // clang-format off From a759987515c3ba6c3adf9e16a905f43c2c3a1648 Mon Sep 17 00:00:00 2001 From: Daniele Date: Thu, 18 Nov 2021 14:31:21 +0100 Subject: [PATCH 13/20] added examples --- examples/smatb/in.smatbNP | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/examples/smatb/in.smatbNP b/examples/smatb/in.smatbNP index 9a03a3d994..5ccd9c8efb 100644 --- a/examples/smatb/in.smatbNP +++ b/examples/smatb/in.smatbNP @@ -29,10 +29,10 @@ timestep 0.005 #dump 2 all image 10 image.*.jpg element element & # axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 3 element Si C +#dump_modify 2 pad 3 element Ag Cu #dump 3 all movie 10 movie.mpg element element & # axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 3 element Si C +#dump_modify 3 pad 3 element Ag Cu run 10000 \ No newline at end of file From 4646671e700380883bfb196af56958fb6c745fe6 Mon Sep 17 00:00:00 2001 From: Daniele Date: Thu, 18 Nov 2021 14:32:39 +0100 Subject: [PATCH 14/20] added examples --- examples/smatb/{in.smatbNP => in.smatbAgCuPancake} | 0 examples/smatb/{in.smatb.BulkFCC => in.smatbBulkFCC} | 0 2 files changed, 0 insertions(+), 0 deletions(-) rename examples/smatb/{in.smatbNP => in.smatbAgCuPancake} (100%) rename examples/smatb/{in.smatb.BulkFCC => in.smatbBulkFCC} (100%) diff --git a/examples/smatb/in.smatbNP b/examples/smatb/in.smatbAgCuPancake similarity index 100% rename from examples/smatb/in.smatbNP rename to examples/smatb/in.smatbAgCuPancake diff --git a/examples/smatb/in.smatb.BulkFCC b/examples/smatb/in.smatbBulkFCC similarity index 100% rename from examples/smatb/in.smatb.BulkFCC rename to examples/smatb/in.smatbBulkFCC From c918b6fbccdb7601d924a430456c43c7e631cb04 Mon Sep 17 00:00:00 2001 From: Daniele Date: Thu, 18 Nov 2021 14:36:38 +0100 Subject: [PATCH 15/20] removed example dump file --- examples/smatb/dump.smatb | 8600 ------------------------------------- 1 file changed, 8600 deletions(-) delete mode 100644 examples/smatb/dump.smatb diff --git a/examples/smatb/dump.smatb b/examples/smatb/dump.smatb deleted file mode 100644 index 7e046da126..0000000000 --- a/examples/smatb/dump.smatb +++ /dev/null @@ -1,8600 +0,0 @@ -ITEM: TIMESTEP -50 -ITEM: NUMBER OF ATOMS -34 -ITEM: BOX BOUNDS pp pp pp -0.0000000000000000e+00 3.0000000000000000e+01 -0.0000000000000000e+00 3.0000000000000000e+01 -0.0000000000000000e+00 3.0000000000000000e+01 -ITEM: ATOMS id type xs ys zs -6 1 0.370674 0.420404 0.47149 -14 1 0.460672 0.41852 0.432087 -11 1 0.639652 0.504553 0.436168 -21 1 0.540601 0.374123 0.443148 -24 1 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0.460621 -12 1 0.473266 0.507517 0.374657 -17 1 0.474906 0.581054 0.426676 -33 2 0.4963 0.497941 0.454293 -16 1 0.561836 0.549966 0.415507 -18 1 0.615347 0.578405 0.488678 -19 1 0.546236 0.632464 0.452171 -31 2 0.525458 0.560755 0.498458 -2 1 0.476732 0.418824 0.584013 -4 1 0.452038 0.374676 0.503232 -8 1 0.39002 0.417584 0.568724 -15 1 0.428242 0.504804 0.588147 -29 2 0.442252 0.459709 0.507229 -3 1 0.6449 0.495803 0.52558 -7 1 0.571582 0.443051 0.5674 -22 1 0.538974 0.360298 0.535376 -27 1 0.508416 0.499506 0.626722 -28 2 0.506826 0.493944 0.544041 -1 1 0.396926 0.58518 0.558996 -13 1 0.493377 0.576296 0.576994 -23 1 0.469537 0.624709 0.509777 -26 1 0.363612 0.501771 0.52269 -30 2 0.449633 0.540412 0.505102 -5 1 0.558086 0.63348 0.540552 -20 1 0.576175 0.541068 0.569562 -ITEM: TIMESTEP -10000 -ITEM: NUMBER OF ATOMS -34 -ITEM: BOX BOUNDS pp pp pp -0.0000000000000000e+00 3.0000000000000000e+01 -0.0000000000000000e+00 3.0000000000000000e+01 -0.0000000000000000e+00 3.0000000000000000e+01 -ITEM: ATOMS id type xs ys zs -6 1 0.37963 0.425224 0.464624 -14 1 0.465316 0.421947 0.423634 -11 1 0.640153 0.495882 0.432425 -21 1 0.535603 0.360033 0.454859 -24 1 0.602336 0.413551 0.482868 -25 1 0.553619 0.446818 0.412929 -32 2 0.5201 0.433105 0.498833 -34 2 0.570134 0.499315 0.490623 -9 1 0.413746 0.506632 0.436245 -10 1 0.380064 0.590256 0.471545 -12 1 0.481405 0.506821 0.375115 -17 1 0.464965 0.586599 0.428656 -33 2 0.494561 0.501177 0.456729 -16 1 0.5581 0.538987 0.407568 -18 1 0.606491 0.576339 0.484863 -19 1 0.540144 0.634853 0.457332 -31 2 0.523698 0.565102 0.494906 -2 1 0.480445 0.42596 0.579585 -4 1 0.449363 0.373429 0.499536 -8 1 0.390355 0.42522 0.553828 -15 1 0.432917 0.503125 0.589959 -29 2 0.441783 0.460946 0.504695 -3 1 0.647053 0.481317 0.526333 -7 1 0.577756 0.4448 0.565506 -22 1 0.537068 0.362471 0.542401 -27 1 0.52694 0.492921 0.62524 -28 2 0.502338 0.501364 0.541346 -1 1 0.394496 0.585836 0.563247 -13 1 0.481699 0.57649 0.584806 -23 1 0.460134 0.630867 0.505452 -26 1 0.364443 0.512817 0.515976 -30 2 0.445487 0.547838 0.506843 -5 1 0.552561 0.628144 0.548219 -20 1 0.584328 0.54742 0.570819 From 3b1165ccdc507ac432c6b167b1dcc54361bf4e52 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 27 Apr 2022 15:02:32 -0400 Subject: [PATCH 16/20] update files to be more compatible with LAMMPS' conventions and for code changes --- src/pair_smatb.cpp | 178 +++++++++++++++++++------------------- src/pair_smatb.h | 60 ++++--------- src/pair_smatb_single.cpp | 142 ++++++++++++++---------------- src/pair_smatb_single.h | 25 +----- 4 files changed, 176 insertions(+), 229 deletions(-) diff --git a/src/pair_smatb.cpp b/src/pair_smatb.cpp index cda65837c8..dc1d42d3f7 100644 --- a/src/pair_smatb.cpp +++ b/src/pair_smatb.cpp @@ -12,9 +12,11 @@ ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- -This pair style is written by Daniele Rapetti (iximiel@gmail.com) + Contributing author: Daniele Rapetti (iximiel@gmail.com) ------------------------------------------------------------------------- */ + #include "pair_smatb.h" + #include "atom.h" #include "comm.h" #include "error.h" @@ -22,15 +24,15 @@ This pair style is written by Daniele Rapetti (iximiel@gmail.com) #include "memory.h" #include "neigh_list.h" #include "neighbor.h" -#include -#include -#include -#include + +#include using namespace LAMMPS_NS; -PairSMATB::PairSMATB(LAMMPS *lmp) : - Pair(lmp), nmax(0), on_eb(nullptr), r0(nullptr), p(nullptr), A(nullptr), q(nullptr), +/* ---------------------------------------------------------------------- */ + +PairSMATB::PairSMATB(LAMMPS *_lmp) : + Pair(_lmp), nmax(0), on_eb(nullptr), r0(nullptr), p(nullptr), A(nullptr), q(nullptr), QSI(nullptr), cutOffStart(nullptr), cutOffEnd(nullptr), cutOffEnd2(nullptr), a3(nullptr), a4(nullptr), a5(nullptr), x3(nullptr), x4(nullptr), x5(nullptr) { @@ -48,6 +50,8 @@ PairSMATB::PairSMATB(LAMMPS *lmp) : comm_reverse = 1; } +/* ---------------------------------------------------------------------- */ + PairSMATB::~PairSMATB() { if (copymode) { return; } @@ -73,16 +77,16 @@ PairSMATB::~PairSMATB() } } +/* ---------------------------------------------------------------------- */ + void PairSMATB::compute(int eflag, int vflag) -{ //workhorse routine that computes pairwise interactions - //eflag means compute energy - //vflag means compute virial +{ int i, j, ii, jj, jnum, itype, jtype; double xtmp, ytmp, ztmp, del[3], fpair; double dijsq, dij; double espo, aexpp, qsiexpq, eb_i, Fb, Fr; double polyval, polyval2, polyval3, polyval4, polyval5; - //sets up the flags for energy calculations + if (eflag || vflag) { ev_setup(eflag, vflag); eng_vdwl = 0; @@ -91,7 +95,6 @@ void PairSMATB::compute(int eflag, int vflag) } // grow on_eb array if necessary - // need to be atom->nmax in length if (atom->nmax > nmax) { nmax = atom->nmax; @@ -119,7 +122,7 @@ void PairSMATB::compute(int eflag, int vflag) int *numneigh = list->numneigh; int **firstneigh = list->firstneigh; - //FIRST LOOP: CALCULATES the squared bounding energy and accumulate it in on_eb for each atom + // FIRST LOOP: CALCULATES the squared bonding energy and accumulate it in on_eb for each atom for (ii = 0; ii < inum; ++ii) { i = ilist[ii]; xtmp = x[i][0]; @@ -153,19 +156,18 @@ void PairSMATB::compute(int eflag, int vflag) qsiexpq = qsiexpq * qsiexpq; } on_eb[i] += qsiexpq; - //if (newton_pair || j < nlocal) { on_eb[j] += qsiexpq; - //} } } } - //communicate the squared bounding energy between the various bins + // communicate the squared bonding energy between the various bins - comm->reverse_comm_pair(this); + comm->reverse_comm(this); - //Support Loop: take the square root of the bounding energy and accumulate it in the energy accumulator if needed - // the store the reciprocal in on_eb in order to not do it in the SECOND LOOP + // Support Loop: take the square root of the bonding energy and + // accumulate it in the energy accumulator if needed the store the + // reciprocal in on_eb in order to not do it in the SECOND LOOP for (ii = 0; ii < inum; ++ii) { i = ilist[ii]; @@ -176,17 +178,18 @@ void PairSMATB::compute(int eflag, int vflag) } else { on_eb[i] = 0.0; } - //if needed the bounding energy is accumulated: + //if needed the bonding energy is accumulated: if (eflag_either) { if (eflag_atom) { eatom[i] -= eb_i; } if (eflag_global) { eng_vdwl -= eb_i; } } } } - //this communication stores the denominators in the ghosts atoms, this is needed because of how forces are calculated - comm->forward_comm_pair(this); + // this communication stores the denominators in the ghosts atoms, + // this is needed because of how forces are calculated + comm->forward_comm(this); - //SECOND LOOP: given on_eb[i] calculates forces and energies + // SECOND LOOP: given on_eb[i] calculates forces and energies for (ii = 0; ii < inum; ++ii) { i = ilist[ii]; xtmp = x[i][0]; @@ -230,7 +233,7 @@ void PairSMATB::compute(int eflag, int vflag) 3.0 * x3[itype][jtype] * polyval2)) * qsiexpq; } - //if needed the repulsive energy is accumulated: + // if needed the repulsive energy is accumulated: if (eflag_either) { if (eflag_atom) { eatom[i] += aexpp; @@ -244,7 +247,7 @@ void PairSMATB::compute(int eflag, int vflag) } } } - //calculates the module of the pair energy between i and j + // calculates the module of the pair energy between i and j fpair = (Fb * (on_eb[i] + on_eb[j]) + Fr) / dij; f[i][0] += del[0] * fpair; @@ -271,7 +274,7 @@ void PairSMATB::compute(int eflag, int vflag) ------------------------------------------------------------------------- */ void PairSMATB::settings(int narg, char **) -{ //reads the input script line with arguments you define +{ if (narg > 0) error->all(FLERR, "Illegal pair_style command: smatb accepts no options"); } @@ -281,31 +284,27 @@ void PairSMATB::settings(int narg, char **) void PairSMATB::allocate() { - int n = atom->ntypes; - int natoms = atom->natoms; + const int np1 = atom->ntypes + 1; - memory->create(setflag, n + 1, n + 1, "pair_smatb:setflag"); - for (int i = 1; i <= n; i++) { - for (int j = i; j <= n; j++) { setflag[i][j] = 0; } - } + memory->create(setflag, np1, np1, "pair_smatb:setflag"); + for (int i = 1; i < np1; i++) + for (int j = i; j < np1; j++) setflag[i][j] = 0; - memory->create(cutsq, n + 1, n + 1, "pair_smatb:cutsq"); - - //memory->create is needed to make a false nxn array on a n^2x1 line of data - memory->create(r0, n + 1, n + 1, "pair_smatb:r0"); - memory->create(p, n + 1, n + 1, "pair_smatb:p"); - memory->create(A, n + 1, n + 1, "pair_smatb:A"); - memory->create(q, n + 1, n + 1, "pair_smatb:q"); - memory->create(QSI, n + 1, n + 1, "pair_smatb:QSI"); - memory->create(cutOffStart, n + 1, n + 1, "pair_smatb:cutOffStart"); - memory->create(cutOffEnd, n + 1, n + 1, "pair_smatb:cutOffEnd"); - memory->create(cutOffEnd2, n + 1, n + 1, "pair_smatb:cutOffEnd2"); - memory->create(a3, n + 1, n + 1, "pair_smatb:a1"); - memory->create(a4, n + 1, n + 1, "pair_smatb:a2"); - memory->create(a5, n + 1, n + 1, "pair_smatb:a5"); - memory->create(x3, n + 1, n + 1, "pair_smatb:x1"); - memory->create(x4, n + 1, n + 1, "pair_smatb:x2"); - memory->create(x5, n + 1, n + 1, "pair_smatb:x3"); + memory->create(cutsq, np1, np1, "pair_smatb:cutsq"); + memory->create(r0, np1, np1, "pair_smatb:r0"); + memory->create(p, np1, np1, "pair_smatb:p"); + memory->create(A, np1, np1, "pair_smatb:A"); + memory->create(q, np1, np1, "pair_smatb:q"); + memory->create(QSI, np1, np1, "pair_smatb:QSI"); + memory->create(cutOffStart, np1, np1, "pair_smatb:cutOffStart"); + memory->create(cutOffEnd, np1, np1, "pair_smatb:cutOffEnd"); + memory->create(cutOffEnd2, np1, np1, "pair_smatb:cutOffEnd2"); + memory->create(a3, np1, np1, "pair_smatb:a1"); + memory->create(a4, np1, np1, "pair_smatb:a2"); + memory->create(a5, np1, np1, "pair_smatb:a5"); + memory->create(x3, np1, np1, "pair_smatb:x1"); + memory->create(x4, np1, np1, "pair_smatb:x2"); + memory->create(x5, np1, np1, "pair_smatb:x3"); allocated = 1; } @@ -315,26 +314,23 @@ void PairSMATB::allocate() ------------------------------------------------------------------------- */ void PairSMATB::coeff(int narg, char **arg) -{ //set coefficients for one i,j type pair +{ if (!allocated) { allocate(); } - if (narg != 9) { - error->all( - FLERR, - "Incorrect args for pair coefficients:\n SMATB needs \"i j r0 p q A QSI CO_start CO_end\""); - } + if (narg != 9) utils::missing_cmd_args(FLERR, "pair_style smatb", error); + int ilo, ihi, jlo, jhi; utils::bounds(FLERR, arg[0], 1, atom->ntypes, ilo, ihi, error); utils::bounds(FLERR, arg[1], 1, atom->ntypes, jlo, jhi, error); - //reading parameters from input - double myr0 = utils::numeric(FLERR, arg[2], false, lmp), - myp = utils::numeric(FLERR, arg[3], false, lmp), - myq = utils::numeric(FLERR, arg[4], false, lmp), - myA = utils::numeric(FLERR, arg[5], false, lmp), - myQSI = utils::numeric(FLERR, arg[6], false, lmp), - mycutOffStart = utils::numeric(FLERR, arg[7], false, lmp), - mycutOffEnd = utils::numeric(FLERR, arg[8], false, lmp); - int count = 0; + double myr0 = utils::numeric(FLERR, arg[2], false, lmp); + double myp = utils::numeric(FLERR, arg[3], false, lmp); + double myq = utils::numeric(FLERR, arg[4], false, lmp); + double myA = utils::numeric(FLERR, arg[5], false, lmp); + double myQSI = utils::numeric(FLERR, arg[6], false, lmp); + double mycutOffStart = utils::numeric(FLERR, arg[7], false, lmp); + double mycutOffEnd = utils::numeric(FLERR, arg[8], false, lmp); + + int count = 0; for (int i = ilo; i <= ihi; i++) { for (int j = MAX(jlo, i); j <= jhi; j++) { r0[i][j] = myr0; @@ -354,21 +350,12 @@ void PairSMATB::coeff(int narg, char **arg) if (count == 0) error->all(FLERR, "Incorrect args for pair coefficients"); } -/* ---------------------------------------------------------------------- - init specific to this pair style - ------------------------------------------------------------------------- */ -/* - void PairSMATB::init_style() {//initialization specific to this pair style - neighbor->request(this,instance_me); - } -*/ - /* ---------------------------------------------------------------------- init for one type pair i,j and corresponding j,i ------------------------------------------------------------------------- */ double PairSMATB::init_one(int i, int j) -{ //perform initialization for one i,j type pair +{ if (setflag[i][j] == 0) { ///@todo implement smatb mixing rules cutOffStart[i][j] = MIN(cutOffStart[i][i], cutOffStart[j][j]); @@ -376,12 +363,12 @@ double PairSMATB::init_one(int i, int j) error->all(FLERR, "All pair coeffs are not set"); } - //calculating the polynomial linking to zero + double es = cutOffEnd[i][j] - cutOffStart[i][j]; double es2 = es * es; double es3 = es2 * es; - //variables for poly for p and A + // variables for poly for p and A double expp = A[i][j] * exp(p[i][j] * (1. - cutOffStart[i][j] / r0[i][j])); double ap = -1. / es3; double bp = p[i][j] / (r0[i][j] * es2); @@ -391,7 +378,7 @@ double PairSMATB::init_one(int i, int j) a4[i][j] = expp * (15. * ap + 7. * bp + cp) / es; a3[i][j] = expp * (20. * ap + 8. * bp + cp) / 2.; - //variables for poly for q and qsi + // variables for poly for q and qsi double expq = QSI[i][j] * exp(q[i][j] * (1. - cutOffStart[i][j] / r0[i][j])); double aq = -1 / es3; double bq = q[i][j] / (es2 * r0[i][j]); @@ -421,7 +408,7 @@ double PairSMATB::init_one(int i, int j) x4[j][i] = x4[i][j]; x5[j][i] = x5[i][j]; } - //returns cutOffEnd to calculate cutforce and cutsq + return cutOffEnd[i][j]; } @@ -474,7 +461,8 @@ void PairSMATB::unpack_reverse_comm(int n, int *list, double *buf) } } -//write binary data of this simulation: +/* ---------------------------------------------------------------------- */ + void PairSMATB::write_restart_settings(FILE *fp) { fwrite(&offset_flag, sizeof(int), 1, fp); @@ -482,6 +470,8 @@ void PairSMATB::write_restart_settings(FILE *fp) fwrite(&tail_flag, sizeof(int), 1, fp); } +/* ---------------------------------------------------------------------- */ + void PairSMATB::read_restart_settings(FILE *fp) { int me = comm->me; @@ -496,12 +486,14 @@ void PairSMATB::read_restart_settings(FILE *fp) MPI_Bcast(&tail_flag, 1, MPI_INT, 0, world); } +/* ---------------------------------------------------------------------- */ + void PairSMATB::write_restart(FILE *fp) { write_restart_settings(fp); - //"I J r0 p q A QSI CO_start CO_end" + int i, j; - for (i = 1; i <= atom->ntypes; i++) + for (i = 1; i <= atom->ntypes; i++) { for (j = i; j <= atom->ntypes; j++) { fwrite(&setflag[i][j], sizeof(int), 1, fp); if (setflag[i][j]) { @@ -514,12 +506,15 @@ void PairSMATB::write_restart(FILE *fp) fwrite(&cutOffEnd[i][j], sizeof(double), 1, fp); } } - //maybe we need to save also the values of the various polynomials + } } +/* ---------------------------------------------------------------------- */ + void PairSMATB::read_restart(FILE *fp) { read_restart_settings(fp); + allocate(); size_t result; @@ -531,13 +526,13 @@ void PairSMATB::read_restart(FILE *fp) MPI_Bcast(&setflag[i][j], 1, MPI_INT, 0, world); if (setflag[i][j]) { if (me == 0) { - result = fread(&r0[i][j], sizeof(double), 1, fp); - result = fread(&p[i][j], sizeof(double), 1, fp); - result = fread(&q[i][j], sizeof(double), 1, fp); - result = fread(&A[i][j], sizeof(double), 1, fp); - result = fread(&QSI[i][j], sizeof(double), 1, fp); - result = fread(&cutOffStart[i][j], sizeof(double), 1, fp); - result = fread(&cutOffEnd[i][j], sizeof(double), 1, fp); + utils::sfread(FLERR, &r0[i][j], sizeof(double), 1, fp, nullptr, error); + utils::sfread(FLERR, &p[i][j], sizeof(double), 1, fp, nullptr, error); + utils::sfread(FLERR, &q[i][j], sizeof(double), 1, fp, nullptr, error); + utils::sfread(FLERR, &A[i][j], sizeof(double), 1, fp, nullptr, error); + utils::sfread(FLERR, &QSI[i][j], sizeof(double), 1, fp, nullptr, error); + utils::sfread(FLERR, &cutOffStart[i][j], sizeof(double), 1, fp, nullptr, error); + utils::sfread(FLERR, &cutOffEnd[i][j], sizeof(double), 1, fp, nullptr, error); } MPI_Bcast(&r0[i][j], 1, MPI_DOUBLE, 0, world); MPI_Bcast(&p[i][j], 1, MPI_DOUBLE, 0, world); @@ -550,15 +545,18 @@ void PairSMATB::read_restart(FILE *fp) } } +/* ---------------------------------------------------------------------- */ + void PairSMATB::write_data(FILE *fp) { - //smatb needs I J r0 p q A QSI CO_start CO_end for (int i = 1; i <= atom->ntypes; i++) { fprintf(fp, "%d %g %g %g %g %g %g %g\n", i, r0[i][i], p[i][i], q[i][i], A[i][i], QSI[i][i], cutOffStart[i][i], cutOffEnd[i][i]); } } +/* ---------------------------------------------------------------------- */ + void PairSMATB::write_data_all(FILE *fp) { for (int i = 1; i <= atom->ntypes; i++) { diff --git a/src/pair_smatb.h b/src/pair_smatb.h index 967a46327f..abef8f35d0 100644 --- a/src/pair_smatb.h +++ b/src/pair_smatb.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://www.lammps.org/ Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -9,8 +9,6 @@ the GNU General Public License. See the README file in the top-level LAMMPS directory. - - This style is written by Daniele Rapetti (iximiel@gmail.com) ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- @@ -19,7 +17,7 @@ This pair style is written by Daniele Rapetti (iximiel@gmail.com) #ifdef PAIR_CLASS // clang-format off -PairStyle(smatb,PairSMATB) +PairStyle(smatb,PairSMATB); // clang-format on #else @@ -54,52 +52,28 @@ class PairSMATB : public Pair { // allocated size of per-atom arrays int nmax; //allocated to store up calculation values - double *on_eb{nullptr}; + double *on_eb; // interaction radius, user-given - double **r0{nullptr}; + double **r0; // parameters user-given - double **p{nullptr}; - double **A{nullptr}; - double **q{nullptr}; - double **QSI{nullptr}; + double **p; + double **A; + double **q; + double **QSI; //extremes of the cut off, user given - double **cutOffStart{nullptr}; - double **cutOffEnd{nullptr}; + double **cutOffStart; + double **cutOffEnd; //squared cut off end, calculated - double **cutOffEnd2{nullptr}; + double **cutOffEnd2; //polynomial for cutoff linking to zero: Ae^p substitution - double **a3{nullptr}; - double **a4{nullptr}; - double **a5{nullptr}; + double **a3; + double **a4; + double **a5; //polynomial for cutoff linking to zero: QSIe^q substitution - double **x3{nullptr}; - double **x4{nullptr}; - double **x5{nullptr}; - /* latex form of the potential (R_c is cutOffEnd, \Xi is QSI): - - E_i = - \sum_{j,R_{ij}\leq R_c} A e^{-p \left(\frac{R_{ij}}{R_{0}}-1\right)} - -\sqrt{\sum_{j,R_{ij}\leq R_c}\Xi^2 e^{-2q\left(\frac{R_{ij}}{R_{0}}-1\right)}}. - - NB::this form does not have the polynomial link to 0 for the cut off - */ + double **x3; + double **x4; + double **x5; }; - } // namespace LAMMPS_NS - #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. - -*/ diff --git a/src/pair_smatb_single.cpp b/src/pair_smatb_single.cpp index f7910b076a..2d22829ba4 100644 --- a/src/pair_smatb_single.cpp +++ b/src/pair_smatb_single.cpp @@ -12,9 +12,11 @@ ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- -This pair style is written by Daniele Rapetti (iximiel@gmail.com) + Contributing author: Daniele Rapetti (iximiel@gmail.com) ------------------------------------------------------------------------- */ + #include "pair_smatb_single.h" + #include "atom.h" #include "comm.h" #include "error.h" @@ -22,15 +24,15 @@ This pair style is written by Daniele Rapetti (iximiel@gmail.com) #include "memory.h" #include "neigh_list.h" #include "neighbor.h" -#include -#include -#include -#include + +#include using namespace LAMMPS_NS; -PairSMATBSingle::PairSMATBSingle(LAMMPS *lmp) : - Pair(lmp), nmax(0), on_eb(nullptr), r0(0), p(0), A(0), q(0), QSI(0), cutOffStart(0), +/* ---------------------------------------------------------------------- */ + +PairSMATBSingle::PairSMATBSingle(LAMMPS *_lmp) : + Pair(_lmp), nmax(0), on_eb(nullptr), r0(0), p(0), A(0), q(0), QSI(0), cutOffStart(0), cutOffEnd(0), cutOffEnd2(0), a3(0), a4(0), a5(0), x3(0), x4(0), x5(0) { single_enable = 0; // 1 if single() routine exists @@ -47,6 +49,8 @@ PairSMATBSingle::PairSMATBSingle(LAMMPS *lmp) : comm_reverse = 1; } +/* ---------------------------------------------------------------------- */ + PairSMATBSingle::~PairSMATBSingle() { if (copymode) { return; } @@ -57,16 +61,16 @@ PairSMATBSingle::~PairSMATBSingle() } } +/* ---------------------------------------------------------------------- */ + void PairSMATBSingle::compute(int eflag, int vflag) -{ //workhorse routine that computes pairwise interactions - //eflag means compute energy - //vflag means compute virial - int i, j, ii, jj, jnum; //,itype,jtype; +{ + int i, j, ii, jj, jnum; double xtmp, ytmp, ztmp, del[3], fpair; double dijsq, dij; double espo, aexpp, qsiexpq, eb_i, Fb, Fr; double polyval, polyval2, polyval3, polyval4, polyval5; - //sets up the flags for energy calculations + if (eflag || vflag) { ev_setup(eflag, vflag); eng_vdwl = 0; @@ -75,7 +79,6 @@ void PairSMATBSingle::compute(int eflag, int vflag) } // grow on_eb array if necessary - // need to be atom->nmax in length if (atom->nmax > nmax) { nmax = atom->nmax; @@ -103,20 +106,18 @@ void PairSMATBSingle::compute(int eflag, int vflag) int *numneigh = list->numneigh; int **firstneigh = list->firstneigh; - //FIRST LOOP: CALCULATES the squared bounding energy and accumulate it in on_eb for each atom + // FIRST LOOP: CALCULATES the squared bonding energy and accumulate it in on_eb for each atom for (ii = 0; ii < inum; ++ii) { i = ilist[ii]; 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]; del[0] = xtmp - x[j][0]; del[1] = ytmp - x[j][1]; del[2] = ztmp - x[j][2]; @@ -135,19 +136,18 @@ void PairSMATBSingle::compute(int eflag, int vflag) qsiexpq = qsiexpq * qsiexpq; } on_eb[i] += qsiexpq; - //if (newton_pair || j < nlocal) { on_eb[j] += qsiexpq; - //} } } } - //communicate the squared bounding energy between the various bins + // communicate the squared bonding energy between the various bins - comm->reverse_comm_pair(this); + comm->reverse_comm(this); - //Support Loop: take the square root of the bounding energy and accumulate it in the energy accumulator if needed - // the store the reciprocal in on_eb in order to not do it in the SECOND LOOP + // Support Loop: take the square root of the bonding energy and + // accumulate it in the energy accumulator if needed the store the + // reciprocal in on_eb in order to not do it in the SECOND LOOP for (ii = 0; ii < inum; ++ii) { i = ilist[ii]; @@ -158,29 +158,28 @@ void PairSMATBSingle::compute(int eflag, int vflag) } else { on_eb[i] = 0.0; } - //if needed the bounding energy is accumulated: + //if needed the bonding energy is accumulated: if (eflag_either) { if (eflag_atom) { eatom[i] -= eb_i; } if (eflag_global) { eng_vdwl -= eb_i; } } } } - //this communication stores the denominators in the ghosts atoms, this is needed because of how forces are calculated - comm->forward_comm_pair(this); + // this communication stores the denominators in the ghosts atoms, + // this is needed because of how forces are calculated + comm->forward_comm(this); - //SECOND LOOP: given on_eb[i] calculates forces and energies + // SECOND LOOP: given on_eb[i] calculates forces and energies for (ii = 0; ii < inum; ++ii) { i = ilist[ii]; 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]; del[0] = xtmp - x[j][0]; del[1] = ytmp - x[j][1]; @@ -206,7 +205,7 @@ void PairSMATBSingle::compute(int eflag, int vflag) qsiexpq = x5 * polyval5 + x4 * polyval4 + x3 * polyval3; Fb = ((5.0 * x5 * polyval4 + 4.0 * x4 * polyval3 + 3.0 * x3 * polyval2)) * qsiexpq; } - //if needed the repulsive energy is accumulated: + // if needed the repulsive energy is accumulated: if (eflag_either) { if (eflag_atom) { eatom[i] += aexpp; @@ -220,7 +219,7 @@ void PairSMATBSingle::compute(int eflag, int vflag) } } } - //calculates the module of the pair energy between i and j + // calculates the module of the pair energy between i and j fpair = (Fb * (on_eb[i] + on_eb[j]) + Fr) / dij; f[i][0] += del[0] * fpair; @@ -247,7 +246,7 @@ void PairSMATBSingle::compute(int eflag, int vflag) ------------------------------------------------------------------------- */ void PairSMATBSingle::settings(int narg, char **) -{ //reads the input script line with arguments you define +{ if (narg > 0) error->all(FLERR, "Illegal pair_style command: smatb accepts no options"); } @@ -275,35 +274,25 @@ void PairSMATBSingle::allocate() ------------------------------------------------------------------------- */ void PairSMATBSingle::coeff(int narg, char **arg) -{ //set coefficients for one i,j type pair +{ if (!allocated) { allocate(); } - if (narg != 9) { - error->all( - FLERR, - "Incorrect args for pair coefficients:\n SMATB needs \"i j r0 p q A QSI CO_start CO_end\""); - } + if (narg != 9) utils::missing_cmd_args(FLERR, "pair_style smatb/single", error); + int ilo, ihi, jlo, jhi; utils::bounds(FLERR, arg[0], 1, atom->ntypes, ilo, ihi, error); utils::bounds(FLERR, arg[1], 1, atom->ntypes, jlo, jhi, error); - //reading parameters from input - double myr0 = utils::numeric(FLERR, arg[2], false, lmp), - myp = utils::numeric(FLERR, arg[3], false, lmp), - myq = utils::numeric(FLERR, arg[4], false, lmp), - myA = utils::numeric(FLERR, arg[5], false, lmp), - myQSI = utils::numeric(FLERR, arg[6], false, lmp), - mycutOffStart = utils::numeric(FLERR, arg[7], false, lmp), - mycutOffEnd = utils::numeric(FLERR, arg[8], false, lmp); - int count = 0; + r0 = utils::numeric(FLERR, arg[2], false, lmp); + p = utils::numeric(FLERR, arg[3], false, lmp); + q = utils::numeric(FLERR, arg[4], false, lmp); + A = utils::numeric(FLERR, arg[5], false, lmp); + QSI = utils::numeric(FLERR, arg[6], false, lmp); + cutOffStart = utils::numeric(FLERR, arg[7], false, lmp); + cutOffEnd = utils::numeric(FLERR, arg[8], false, lmp); + + int count = 0; for (int i = ilo; i <= ihi; i++) { for (int j = MAX(jlo, i); j <= jhi; j++) { - r0 = myr0; - p = myp; - A = myA; - q = myq; - QSI = myQSI; - cutOffStart = mycutOffStart; - cutOffEnd = mycutOffEnd; setflag[i][j] = 1; count++; @@ -313,21 +302,12 @@ void PairSMATBSingle::coeff(int narg, char **arg) if (count == 0) error->all(FLERR, "Incorrect args for pair coefficients"); } -/* ---------------------------------------------------------------------- - init specific to this pair style - ------------------------------------------------------------------------- */ -/* - void PairSMATBSingle::init_style() {//initialization specific to this pair style - neighbor->request(this,instance_me); - } -*/ - /* ---------------------------------------------------------------------- init for one type pair i,j and corresponding j,i ------------------------------------------------------------------------- */ double PairSMATBSingle::init_one(int i, int j) -{ //perform initialization for one i,j type pair +{ if (setflag[i][j] == 0) error->all(FLERR, "All pair coeffs are not set"); //calculating the polynomial linking to zero double es = cutOffEnd - cutOffStart; @@ -374,7 +354,7 @@ double PairSMATBSingle::init_one(int i, int j) x4 = x4; x5 = x5; } - //returns cutOffEnd to calculate cutforce and cutsq + return cutOffEnd; } @@ -427,6 +407,8 @@ void PairSMATBSingle::unpack_reverse_comm(int n, int *list, double *buf) } } +/* ---------------------------------------------------------------------- */ + //write binary data of this simulation: void PairSMATBSingle::write_restart_settings(FILE *fp) { @@ -435,6 +417,8 @@ void PairSMATBSingle::write_restart_settings(FILE *fp) fwrite(&tail_flag, sizeof(int), 1, fp); } +/* ---------------------------------------------------------------------- */ + void PairSMATBSingle::read_restart_settings(FILE *fp) { int me = comm->me; @@ -449,12 +433,14 @@ void PairSMATBSingle::read_restart_settings(FILE *fp) MPI_Bcast(&tail_flag, 1, MPI_INT, 0, world); } +/* ---------------------------------------------------------------------- */ + void PairSMATBSingle::write_restart(FILE *fp) { write_restart_settings(fp); - //"I J r0 p q A QSI CO_start CO_end" + int i, j; - for (i = 1; i <= atom->ntypes; i++) + for (i = 1; i <= atom->ntypes; i++) { for (j = i; j <= atom->ntypes; j++) { fwrite(&setflag[i][j], sizeof(int), 1, fp); if (setflag[i][j]) { @@ -467,12 +453,15 @@ void PairSMATBSingle::write_restart(FILE *fp) fwrite(&cutOffEnd, sizeof(double), 1, fp); } } - //maybe we need to save also the values of the various polynomials + } } +/* ---------------------------------------------------------------------- */ + void PairSMATBSingle::read_restart(FILE *fp) { read_restart_settings(fp); + allocate(); size_t result; @@ -484,13 +473,13 @@ void PairSMATBSingle::read_restart(FILE *fp) MPI_Bcast(&setflag[i][j], 1, MPI_INT, 0, world); if (setflag[i][j]) { if (me == 0) { - result = fread(&r0, sizeof(double), 1, fp); - result = fread(&p, sizeof(double), 1, fp); - result = fread(&q, sizeof(double), 1, fp); - result = fread(&A, sizeof(double), 1, fp); - result = fread(&QSI, sizeof(double), 1, fp); - result = fread(&cutOffStart, sizeof(double), 1, fp); - result = fread(&cutOffEnd, sizeof(double), 1, fp); + utils::sfread(FLERR, &r0, sizeof(double), 1, fp, nullptr, error); + utils::sfread(FLERR, &p, sizeof(double), 1, fp, nullptr, error); + utils::sfread(FLERR, &q, sizeof(double), 1, fp, nullptr, error); + utils::sfread(FLERR, &A, sizeof(double), 1, fp, nullptr, error); + utils::sfread(FLERR, &QSI, sizeof(double), 1, fp, nullptr, error); + utils::sfread(FLERR, &cutOffStart, sizeof(double), 1, fp, nullptr, error); + utils::sfread(FLERR, &cutOffEnd, sizeof(double), 1, fp, nullptr, error); } MPI_Bcast(&r0, 1, MPI_DOUBLE, 0, world); MPI_Bcast(&p, 1, MPI_DOUBLE, 0, world); @@ -503,14 +492,17 @@ void PairSMATBSingle::read_restart(FILE *fp) } } +/* ---------------------------------------------------------------------- */ + void PairSMATBSingle::write_data(FILE *fp) { - //smatb needs I J r0 p q A QSI CO_start CO_end for (int i = 1; i <= atom->ntypes; i++) { fprintf(fp, "%d %g %g %g %g %g %g %g\n", i, r0, p, q, A, QSI, cutOffStart, cutOffEnd); } } +/* ---------------------------------------------------------------------- */ + void PairSMATBSingle::write_data_all(FILE *fp) { for (int i = 1; i <= atom->ntypes; i++) { diff --git a/src/pair_smatb_single.h b/src/pair_smatb_single.h index e8b29d5303..e47bf11d46 100644 --- a/src/pair_smatb_single.h +++ b/src/pair_smatb_single.h @@ -1,6 +1,6 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories + https://www.lammps.org/ Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract @@ -9,8 +9,6 @@ the GNU General Public License. See the README file in the top-level LAMMPS directory. - - This pair style is written by Daniele Rapetti (iximiel@gmail.com) ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- @@ -19,12 +17,12 @@ This pair style is written by Daniele Rapetti (iximiel@gmail.com) #ifdef PAIR_CLASS // clang-format off -PairStyle(smatb/single,PairSMATBSingle) +PairStyle(smatb/single,PairSMATBSingle); // clang-format on #else -#ifndef LMP_PAIR_SMATBSINGLE_H -#define LMP_PAIR_SMATBSINGLE_H +#ifndef LMP_PAIR_SMATB_SINGLE_H +#define LMP_PAIR_SMATB_SINGLE_H #include "pair.h" @@ -76,21 +74,6 @@ class PairSMATBSingle : public Pair { double x4; double x5; }; - } // namespace LAMMPS_NS - #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. -*/ From 3cfae26b843442194844008bb14576c25043a4d3 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 27 Apr 2022 15:03:12 -0400 Subject: [PATCH 17/20] update docs and make part of SMTBQ package --- doc/src/Packages_details.rst | 12 +++++++----- doc/src/Packages_list.rst | 4 ++-- doc/src/pair_smatb.rst | 16 +++++++++------- doc/utils/sphinx-config/false_positives.txt | 9 +++++++++ 4 files changed, 27 insertions(+), 14 deletions(-) diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst index 6d2b2f5a68..d2fb35623c 100644 --- a/doc/src/Packages_details.rst +++ b/doc/src/Packages_details.rst @@ -2578,18 +2578,20 @@ SMTBQ package **Contents:** -A pair style which implements a Second Moment Tight Binding model with -QEq charge equilibration (SMTBQ) potential for the description of -ionocovalent bonds in oxides. +Pair styles which implement Second Moment Tight Binding models. +One with QEq charge equilibration (SMTBQ) for the description of +ionocovalent bonds in oxides, and two more as plain SMATB models. -**Authors:** Nicolas Salles, Emile Maras, Olivier Politano, and Robert -Tetot (LAAS-CNRS, France). +**Authors:** SMTBQ: Nicolas Salles, Emile Maras, Olivier Politano, and Robert +Tetot (LAAS-CNRS, France); +SMATB: Daniele Rapetti (Politecnico di Torino) **Supporting info:** * src/SMTBQ: filenames -> commands * src/SMTBQ/README * :doc:`pair_style smtbq ` +* :doc:`pair_style smatb `, :doc:`pair_style smatb/single ` * examples/PACKAGES/smtbq ---------- diff --git a/doc/src/Packages_list.rst b/doc/src/Packages_list.rst index 14d76e0ba3..26461b69a0 100644 --- a/doc/src/Packages_list.rst +++ b/doc/src/Packages_list.rst @@ -429,8 +429,8 @@ whether an extra library is needed to build and use the package: - n/a - no * - :ref:`SMTBQ ` - - second moment tight binding potential - - :doc:`pair_style smtbq ` + - second moment tight binding potentials + - :doc:`pair_style smtbq ` :doc:`pair_style smatb ` - PACKAGES/smtbq - no * - :ref:`SPH ` diff --git a/doc/src/pair_smatb.rst b/doc/src/pair_smatb.rst index ca9a1fde77..a9648a38bb 100644 --- a/doc/src/pair_smatb.rst +++ b/doc/src/pair_smatb.rst @@ -60,10 +60,11 @@ And the two functions :math:`\alpha\left(r\right)` and :math:`\Xi\left(r\right)` \right. -The polynomial coefficients :math:`a_3`, :math:`a_4`, :math:`a_5`, :math:`x_3`, -:math:`x_4`, :math:`x_5` are computed by LAMMPS: the two exponentials and their -first and second order derivatives are smoothly linked to zero, -from the inner cutoff :math:`R_{sc}` to the outer cutoff :math:`R_{c}`. +The polynomial coefficients :math:`a_3`, :math:`a_4`, :math:`a_5`, +:math:`x_3`, :math:`x_4`, :math:`x_5` are computed by LAMMPS: the two +exponential terms and their first and second derivatives are smoothly +reduced to zero, from the inner cutoff :math:`R_{sc}` to the outer +cutoff :math:`R_{c}`. Coefficients """""""""""" @@ -78,11 +79,11 @@ file or restart files read by the :doc:`read_data ` or * :math:`q` (dimensionless) * :math:`A` (energy units) * :math:`\xi` (energy units) -* :math:`R_{cs}` (distance units) +* :math:`R_{cs}` (distance units) * :math:`R_{c}` (distance units) -Note that: :math:`R_{0}` is the nearest neighbour distance, usually coincides +Note that: :math:`R_{0}` is the nearest neighbor distance, usually coincides with the diameter of the atoms See the :doc:`run_style ` command for details. @@ -99,7 +100,8 @@ For atom type pairs I,J and I != J the coefficients are not automatically mixed. Restrictions """""""""""" -none +This pair style is part of the SMTBQ package and is only enabled +if LAMMPS is built with that package. See the :doc:`Build package ` page for more info. Related commands """""""""""""""" diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 62983f4f39..6b489c9cb8 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -693,6 +693,7 @@ DFT dftb dh dhex +di dia diag diagonalization @@ -784,6 +785,7 @@ dtheta dtshrink du dU +Ducastelle Dudarev Duin Dullweber @@ -1246,6 +1248,7 @@ Gubbins Guenole Guericke gui +Guillope Gumbsch Gunsteren Gunzenmuller @@ -1722,6 +1725,7 @@ lebedeva Lebedeva Lebold Lechman +Legrand Lehoucq Leimkuhler Leite @@ -2636,6 +2640,7 @@ Polarizable polarizables polarizer Politano +Politecnico polyA polybond polydisperse @@ -2794,6 +2799,7 @@ Randisi randomizations rann RANN +Rapetti Raphson Rappe Ravelo @@ -2939,6 +2945,7 @@ Rohart Ronchetti Ronevich Rosati +Rosato Rosenberger Rossky rosybrown @@ -3115,6 +3122,7 @@ smallbig smallint Smallint smallsmall +smatb smd SMD smi @@ -3383,6 +3391,7 @@ toolchain topologies Toporov Torder +Torino torsions Tosi Toukmaji From 585b14f08f73c52463ec1aadfcb1bcaaf4db9806 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 27 Apr 2022 15:10:55 -0400 Subject: [PATCH 18/20] fix memory leak --- src/pair_smatb.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/pair_smatb.cpp b/src/pair_smatb.cpp index dc1d42d3f7..7ea630ba44 100644 --- a/src/pair_smatb.cpp +++ b/src/pair_smatb.cpp @@ -68,7 +68,7 @@ PairSMATB::~PairSMATB() memory->destroy(cutOffStart); memory->destroy(cutOffEnd); memory->destroy(cutOffEnd2); - memory->destroy(a5); + memory->destroy(a3); memory->destroy(a4); memory->destroy(a5); memory->destroy(x5); From 2d45e3340fc3515900ad51a29a9990d424aa3af0 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 27 Apr 2022 15:14:02 -0400 Subject: [PATCH 19/20] move sources and examples for smatb styles to SMTBQ package folders --- .../{smatb => PACKAGES/smtbq}/AgCuPancake.data | 0 .../smtbq}/in.smatbAgCuPancake | 0 .../{smatb => PACKAGES/smtbq}/in.smatbBulkFCC | 0 .../smtbq}/log.27Oct21.smatbAgCuPancake.g++ | 0 .../smtbq}/log.27Oct21.smatbBulkFCC.g++ | 0 src/.gitignore | 4 ++++ src/SMTBQ/README | 16 ---------------- src/{ => SMTBQ}/pair_smatb.cpp | 0 src/{ => SMTBQ}/pair_smatb.h | 0 src/{ => SMTBQ}/pair_smatb_single.cpp | 0 src/{ => SMTBQ}/pair_smatb_single.h | 0 11 files changed, 4 insertions(+), 16 deletions(-) rename examples/{smatb => PACKAGES/smtbq}/AgCuPancake.data (100%) rename examples/{smatb => PACKAGES/smtbq}/in.smatbAgCuPancake (100%) rename examples/{smatb => PACKAGES/smtbq}/in.smatbBulkFCC (100%) rename examples/{smatb => PACKAGES/smtbq}/log.27Oct21.smatbAgCuPancake.g++ (100%) rename examples/{smatb => PACKAGES/smtbq}/log.27Oct21.smatbBulkFCC.g++ (100%) delete mode 100644 src/SMTBQ/README rename src/{ => SMTBQ}/pair_smatb.cpp (100%) rename src/{ => SMTBQ}/pair_smatb.h (100%) rename src/{ => SMTBQ}/pair_smatb_single.cpp (100%) rename src/{ => SMTBQ}/pair_smatb_single.h (100%) diff --git a/examples/smatb/AgCuPancake.data b/examples/PACKAGES/smtbq/AgCuPancake.data similarity index 100% rename from examples/smatb/AgCuPancake.data rename to examples/PACKAGES/smtbq/AgCuPancake.data diff --git a/examples/smatb/in.smatbAgCuPancake b/examples/PACKAGES/smtbq/in.smatbAgCuPancake similarity index 100% rename from examples/smatb/in.smatbAgCuPancake rename to examples/PACKAGES/smtbq/in.smatbAgCuPancake diff --git a/examples/smatb/in.smatbBulkFCC b/examples/PACKAGES/smtbq/in.smatbBulkFCC similarity index 100% rename from examples/smatb/in.smatbBulkFCC rename to examples/PACKAGES/smtbq/in.smatbBulkFCC diff --git a/examples/smatb/log.27Oct21.smatbAgCuPancake.g++ b/examples/PACKAGES/smtbq/log.27Oct21.smatbAgCuPancake.g++ similarity index 100% rename from examples/smatb/log.27Oct21.smatbAgCuPancake.g++ rename to examples/PACKAGES/smtbq/log.27Oct21.smatbAgCuPancake.g++ diff --git a/examples/smatb/log.27Oct21.smatbBulkFCC.g++ b/examples/PACKAGES/smtbq/log.27Oct21.smatbBulkFCC.g++ similarity index 100% rename from examples/smatb/log.27Oct21.smatbBulkFCC.g++ rename to examples/PACKAGES/smtbq/log.27Oct21.smatbBulkFCC.g++ diff --git a/src/.gitignore b/src/.gitignore index 80b4baa0e5..d5ed0343e7 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -1537,6 +1537,10 @@ /pair_mgpt.h /pair_morse_smooth_linear.cpp /pair_morse_smooth_linear.h +/pair_smatb.cpp +/pair_smatb.h +/pair_smatb_single.cpp +/pair_smatb_single.h /pair_smtbq.cpp /pair_smtbq.h /pair_vashishta*.cpp diff --git a/src/SMTBQ/README b/src/SMTBQ/README deleted file mode 100644 index 594df29ac6..0000000000 --- a/src/SMTBQ/README +++ /dev/null @@ -1,16 +0,0 @@ -This package implements the Second Moment Tight Binding - QEq (SMTB-Q) -potential for the description of ionocovalent bonds in oxides. - -Authors: Nicolas Salles, Emile Maras, Olivier Politano, Robert Tetot -at ICB, Universite de Bourgogne and ICMMO, Universite Paris-Sud. - -Contact emails: lammps@u-bourgogne.fr, nsalles33@gmail.com - -This package is occasionally maintained. - -See the doc page for the pair_style smtbq command to get started. - -There are potential files for this potential in the potentials dir. - -There are example scripts for using this package in -examples/PACKAGES/smtbq. diff --git a/src/pair_smatb.cpp b/src/SMTBQ/pair_smatb.cpp similarity index 100% rename from src/pair_smatb.cpp rename to src/SMTBQ/pair_smatb.cpp diff --git a/src/pair_smatb.h b/src/SMTBQ/pair_smatb.h similarity index 100% rename from src/pair_smatb.h rename to src/SMTBQ/pair_smatb.h diff --git a/src/pair_smatb_single.cpp b/src/SMTBQ/pair_smatb_single.cpp similarity index 100% rename from src/pair_smatb_single.cpp rename to src/SMTBQ/pair_smatb_single.cpp diff --git a/src/pair_smatb_single.h b/src/SMTBQ/pair_smatb_single.h similarity index 100% rename from src/pair_smatb_single.h rename to src/SMTBQ/pair_smatb_single.h From b76594e551a973f535b44d0f0ee8d51505b1e008 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 27 Apr 2022 18:08:05 -0400 Subject: [PATCH 20/20] enforce only newton pair on with smatb pair styles. add unit tests --- doc/src/pair_smatb.rst | 2 + src/MANYBODY/pair_eam.cpp | 3 +- src/SMTBQ/pair_smatb.cpp | 42 ++++---- src/SMTBQ/pair_smatb.h | 1 + src/SMTBQ/pair_smatb_single.cpp | 44 ++++----- src/SMTBQ/pair_smatb_single.h | 1 + .../force-styles/tests/atomic-pair-smatb.yaml | 95 +++++++++++++++++++ .../tests/atomic-pair-smatb_same.yaml | 93 ++++++++++++++++++ .../tests/atomic-pair-smatb_single.yaml | 93 ++++++++++++++++++ 9 files changed, 319 insertions(+), 55 deletions(-) create mode 100644 unittest/force-styles/tests/atomic-pair-smatb.yaml create mode 100644 unittest/force-styles/tests/atomic-pair-smatb_same.yaml create mode 100644 unittest/force-styles/tests/atomic-pair-smatb_single.yaml diff --git a/doc/src/pair_smatb.rst b/doc/src/pair_smatb.rst index a9648a38bb..73f3781f90 100644 --- a/doc/src/pair_smatb.rst +++ b/doc/src/pair_smatb.rst @@ -103,6 +103,8 @@ Restrictions This pair style is part of the SMTBQ package and is only enabled if LAMMPS is built with that package. See the :doc:`Build package ` page for more info. +These pair potentials require the :doc:`newton ` setting to be "on" for pair interactions. + Related commands """""""""""""""" diff --git a/src/MANYBODY/pair_eam.cpp b/src/MANYBODY/pair_eam.cpp index 77b6d551be..834c71a947 100644 --- a/src/MANYBODY/pair_eam.cpp +++ b/src/MANYBODY/pair_eam.cpp @@ -319,8 +319,7 @@ void PairEAM::compute(int eflag, int vflag) } if (eflag) evdwl = scale[itype][jtype]*phi; - 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,fpair,delx,dely,delz); } } } diff --git a/src/SMTBQ/pair_smatb.cpp b/src/SMTBQ/pair_smatb.cpp index 7ea630ba44..b2cbda0854 100644 --- a/src/SMTBQ/pair_smatb.cpp +++ b/src/SMTBQ/pair_smatb.cpp @@ -110,11 +110,7 @@ void PairSMATB::compute(int eflag, int vflag) int newton_pair = force->newton_pair; // zero out on_eb - if (newton_pair) { - memset(on_eb, 0, nall * sizeof(on_eb[0])); - } else { - memset(on_eb, 0, nlocal * sizeof(on_eb[0])); - } + memset(on_eb, 0, nall * sizeof(double)); int inum = list->inum; int *ilist = list->ilist; @@ -156,14 +152,14 @@ void PairSMATB::compute(int eflag, int vflag) qsiexpq = qsiexpq * qsiexpq; } on_eb[i] += qsiexpq; - on_eb[j] += qsiexpq; + if (newton_pair) on_eb[j] += qsiexpq; } } } // communicate the squared bonding energy between the various bins - comm->reverse_comm(this); + if (newton_pair) comm->reverse_comm(this); // Support Loop: take the square root of the bonding energy and // accumulate it in the energy accumulator if needed the store the @@ -178,7 +174,7 @@ void PairSMATB::compute(int eflag, int vflag) } else { on_eb[i] = 0.0; } - //if needed the bonding energy is accumulated: + // if needed the bonding energy is accumulated: if (eflag_either) { if (eflag_atom) { eatom[i] -= eb_i; } if (eflag_global) { eng_vdwl -= eb_i; } @@ -233,20 +229,7 @@ void PairSMATB::compute(int eflag, int vflag) 3.0 * x3[itype][jtype] * polyval2)) * qsiexpq; } - // if needed the repulsive energy is accumulated: - if (eflag_either) { - if (eflag_atom) { - eatom[i] += aexpp; - if (newton_pair || j < nlocal) { eatom[j] += aexpp; } - } - if (eflag_global) { - if (newton_pair || j < nlocal) { - eng_vdwl += 2.0 * (aexpp); - } else { - eng_vdwl += aexpp; - } - } - } + // calculates the module of the pair energy between i and j fpair = (Fb * (on_eb[i] + on_eb[j]) + Fr) / dij; @@ -258,10 +241,8 @@ void PairSMATB::compute(int eflag, int vflag) f[j][1] -= del[1] * fpair; f[j][2] -= del[2] * fpair; } - if (vflag_atom) { - ev_tally(i, j, nlocal, newton_pair, 0.0, - 0.0, //Energy is tally'd in the other parts of the potential - fpair, del[0], del[1], del[2]); + if (evflag) { + ev_tally(i, j, nlocal, newton_pair, 2.0 * aexpp, 0.0, fpair, del[0], del[1], del[2]); } } } @@ -350,6 +331,15 @@ void PairSMATB::coeff(int narg, char **arg) if (count == 0) error->all(FLERR, "Incorrect args for pair coefficients"); } +/* ------------------------------------------------------------------------ */ + +void PairSMATB::init_style() +{ + if (force->newton_pair == 0) error->all(FLERR, "Pair style smatb requires newton pair on"); + + neighbor->add_request(this); +} + /* ---------------------------------------------------------------------- init for one type pair i,j and corresponding j,i ------------------------------------------------------------------------- */ diff --git a/src/SMTBQ/pair_smatb.h b/src/SMTBQ/pair_smatb.h index abef8f35d0..198ea10559 100644 --- a/src/SMTBQ/pair_smatb.h +++ b/src/SMTBQ/pair_smatb.h @@ -35,6 +35,7 @@ class PairSMATB : public Pair { void compute(int, int) override; void settings(int, char **) override; void coeff(int, char **) override; + void init_style() override; double init_one(int, int) override; void write_restart(FILE *) override; void read_restart(FILE *) override; diff --git a/src/SMTBQ/pair_smatb_single.cpp b/src/SMTBQ/pair_smatb_single.cpp index 2d22829ba4..759ad4216b 100644 --- a/src/SMTBQ/pair_smatb_single.cpp +++ b/src/SMTBQ/pair_smatb_single.cpp @@ -94,11 +94,7 @@ void PairSMATBSingle::compute(int eflag, int vflag) int newton_pair = force->newton_pair; // zero out on_eb - if (newton_pair) { - memset(on_eb, 0, nall * sizeof(on_eb[0])); - } else { - memset(on_eb, 0, nlocal * sizeof(on_eb[0])); - } + memset(on_eb, 0, nall * sizeof(double)); int inum = list->inum; int *ilist = list->ilist; @@ -136,14 +132,14 @@ void PairSMATBSingle::compute(int eflag, int vflag) qsiexpq = qsiexpq * qsiexpq; } on_eb[i] += qsiexpq; - on_eb[j] += qsiexpq; + if (newton_pair) on_eb[j] += qsiexpq; } } } // communicate the squared bonding energy between the various bins - comm->reverse_comm(this); + if (newton_pair) comm->reverse_comm(this); // Support Loop: take the square root of the bonding energy and // accumulate it in the energy accumulator if needed the store the @@ -158,7 +154,7 @@ void PairSMATBSingle::compute(int eflag, int vflag) } else { on_eb[i] = 0.0; } - //if needed the bonding energy is accumulated: + // if needed the bonding energy is accumulated: if (eflag_either) { if (eflag_atom) { eatom[i] -= eb_i; } if (eflag_global) { eng_vdwl -= eb_i; } @@ -205,20 +201,7 @@ void PairSMATBSingle::compute(int eflag, int vflag) qsiexpq = x5 * polyval5 + x4 * polyval4 + x3 * polyval3; Fb = ((5.0 * x5 * polyval4 + 4.0 * x4 * polyval3 + 3.0 * x3 * polyval2)) * qsiexpq; } - // if needed the repulsive energy is accumulated: - if (eflag_either) { - if (eflag_atom) { - eatom[i] += aexpp; - if (newton_pair || j < nlocal) { eatom[j] += aexpp; } - } - if (eflag_global) { - if (newton_pair || j < nlocal) { - eng_vdwl += 2.0 * (aexpp); - } else { - eng_vdwl += aexpp; - } - } - } + // calculates the module of the pair energy between i and j fpair = (Fb * (on_eb[i] + on_eb[j]) + Fr) / dij; @@ -230,10 +213,8 @@ void PairSMATBSingle::compute(int eflag, int vflag) f[j][1] -= del[1] * fpair; f[j][2] -= del[2] * fpair; } - if (vflag_atom) { - ev_tally(i, j, nlocal, newton_pair, 0.0, - 0.0, //Energy is tally'd in the other parts of the potential - fpair, del[0], del[1], del[2]); + if (evflag) { + ev_tally(i, j, nlocal, newton_pair, 2.0 * aexpp, 0.0, fpair, del[0], del[1], del[2]); } } } @@ -247,7 +228,7 @@ void PairSMATBSingle::compute(int eflag, int vflag) void PairSMATBSingle::settings(int narg, char **) { - if (narg > 0) error->all(FLERR, "Illegal pair_style command: smatb accepts no options"); + if (narg > 0) error->all(FLERR, "Illegal pair_style command: smatb/single accepts no options"); } /* ---------------------------------------------------------------------- @@ -302,6 +283,15 @@ void PairSMATBSingle::coeff(int narg, char **arg) if (count == 0) error->all(FLERR, "Incorrect args for pair coefficients"); } +/* ------------------------------------------------------------------------ */ + +void PairSMATBSingle::init_style() +{ + if (force->newton_pair == 0) error->all(FLERR, "Pair style smatb/single requires newton pair on"); + + neighbor->add_request(this); +} + /* ---------------------------------------------------------------------- init for one type pair i,j and corresponding j,i ------------------------------------------------------------------------- */ diff --git a/src/SMTBQ/pair_smatb_single.h b/src/SMTBQ/pair_smatb_single.h index e47bf11d46..619192b31f 100644 --- a/src/SMTBQ/pair_smatb_single.h +++ b/src/SMTBQ/pair_smatb_single.h @@ -35,6 +35,7 @@ class PairSMATBSingle : public Pair { void compute(int, int) override; void settings(int, char **) override; void coeff(int, char **) override; + void init_style() override; double init_one(int, int) override; void write_restart(FILE *) override; void read_restart(FILE *) override; diff --git a/unittest/force-styles/tests/atomic-pair-smatb.yaml b/unittest/force-styles/tests/atomic-pair-smatb.yaml new file mode 100644 index 0000000000..1a1bd60d38 --- /dev/null +++ b/unittest/force-styles/tests/atomic-pair-smatb.yaml @@ -0,0 +1,95 @@ +--- +lammps_version: 24 Mar 2022 +date_generated: Wed Apr 27 17:35:13 2022 +epsilon: 6e-12 +skip_tests: single +prerequisites: ! | + pair smatb +pre_commands: ! | + variable units index metal + variable newton_pair delete + variable newton_pair index on +post_commands: ! "" +input_file: in.metal +pair_style: smatb +pair_coeff: ! | + 1 1 2.88 10.35 4.178 0.210 1.818 4.07293506 4.9883063257983666 + 1 2 2.725 10.70 2.805 0.0977 1.2275 4.08707719 4.4340500673763259 + 2 2 2.56 10.55 2.43 0.0894 1.2799 3.62038672 4.4340500673763259 +extract: ! "" +natoms: 32 +init_vdwl: -60.168389119061764 +init_coul: 0 +init_stress: ! |2- + 3.0379713999046641e+02 2.8481689618050700e+02 2.7487901025801546e+02 1.2210883607368261e+01 -4.6310157292178644e+00 4.6132589248268313e-01 +init_forces: ! |2 + 1 1.7537039354439259e+00 7.0360956531760914e+00 -8.4184005958845576e-01 + 2 -9.6588965012743466e-01 -4.2968327220274549e+00 9.9999262128352517e-01 + 3 -2.2460353121901719e+00 1.0242304966158118e+01 -1.8443560888714017e+00 + 4 9.9448733303045811e-01 7.5230397435187024e-01 -6.0766236587933242e-01 + 5 3.2183954634823486e+00 1.5733656263362944e+01 4.7039945398761146e-01 + 6 2.8052970436237228e+00 4.8969292026494609e+00 2.9489788602236294e-01 + 7 -5.7345085273481313e+00 8.6530112130150911e+00 7.7447706601282529e-01 + 8 -2.7028241379012670e+00 -1.2472144397235256e+00 3.5063865351057539e+00 + 9 -2.2386799966388922e+00 -5.1178927074297116e+00 -3.6574951500303547e+00 + 10 -4.0842175514437216e+00 -9.2805347046989155e+00 -9.5216421574104011e+00 + 11 -3.0158013348581383e+00 -9.8825164063184836e+00 4.7066807600425307e+00 + 12 2.9355737505075075e-01 -9.1277559819075993e+00 1.7503554943451509e+00 + 13 6.5442807463873454e-01 3.5771666022763327e-01 -2.9268279206132601e+00 + 14 2.9546102292027019e+00 -2.1076657421595297e+00 2.4027353745102911e+00 + 15 -1.4362459620281001e+00 -1.4469338088460937e-01 1.2638040704141933e+00 + 16 1.1853600123947110e+01 -8.2217359454928722e+00 3.5602820971226925e+00 + 17 2.9760114434025717e+00 9.1510881878371890e+00 2.6527712778949613e+00 + 18 -3.8448816734858200e+00 -3.8596834411195530e-01 -1.5363106241864222e+00 + 19 -5.4287609604186988e+00 8.3639132891808646e-02 1.2597633537120057e+00 + 20 1.8993344143373079e+00 1.7539397493690578e+00 -2.3674883662900768e+00 + 21 9.3202877569111724e+00 1.0161906623748195e+01 2.5117245084501487e+00 + 22 -5.4286006790341602e-02 -4.1235834232008373e-01 -1.6165289278166828e-01 + 23 5.1618239402933046e+00 7.8084801332958875e+00 -7.8617666396584083e+00 + 24 2.1573958095505019e+00 3.3064758348776766e+00 1.0356666170852131e+00 + 25 2.7317865068673508e-01 -6.7983594715200391e-01 -8.4962145425034485e-01 + 26 -6.1973411118185515e+00 -9.9363067654978252e+00 1.1125063212404200e+01 + 27 8.8836361676639608e-01 -2.5101152574520498e+00 -1.5693011315761736e+00 + 28 -1.5415779635281726e+00 3.0301797542504927e-01 1.5248141023284689e+00 + 29 2.7349816106722007e+00 8.8545204263186583e-01 -8.5526109552538948e-02 + 30 -1.0720483420459732e+00 -4.4498068532010109e+00 -2.2225391974890889e+00 + 31 1.1773042862086689e+00 -3.7757672138358065e+00 2.8670718827673392e-01 + 32 -1.0553662576625207e+01 -9.5490168588044995e+00 -4.0724914608207419e+00 +run_vdwl: -60.20669005164827 +run_coul: 0 +run_stress: ! 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| + pair smatb +pre_commands: ! | + variable units index metal + variable newton_pair delete + variable newton_pair index on +post_commands: ! "" +input_file: in.metal +pair_style: smatb +pair_coeff: ! | + * * 2.88 10.35 4.178 0.210 1.818 4.07293506 4.9883063257983666 +extract: ! "" +natoms: 32 +init_vdwl: 15.546009002462199 +init_coul: 0 +init_stress: ! |2- + 7.0981045919895291e+02 6.9464048009855617e+02 6.8185854046738905e+02 1.8940099448628423e+01 -2.3190641785495831e+00 -7.6126579722972734e+00 +init_forces: ! |2 + 1 1.8383788817685609e+00 7.3043414500016803e+00 1.2928059118046571e+00 + 2 -2.6848648395616506e+00 -7.8218002510265290e+00 5.1835989139783809e+00 + 3 -4.1262133070389613e+00 2.0356333849891929e+01 -5.0300134853162675e+00 + 4 2.1640213680130582e+00 -8.2080827254125310e-01 -5.7189855300172958e+00 + 5 5.1336080958834502e+00 1.4999943174537506e+01 4.1898025714112999e+00 + 6 4.5017623545159724e+00 3.6176208409156039e+00 -4.4379897612576352e-01 + 7 -6.2917785937694219e+00 9.6471529013643753e+00 -1.0169471822201503e+00 + 8 -6.9079266006711242e+00 -6.2411913330296631e+00 4.0631933657348354e+00 + 9 1.4448974765969274e+00 -6.3335992210787921e+00 -2.7877666693063965e+00 + 10 -3.2369455571053383e+00 -1.4726480521388170e+01 -1.2343244613879385e+01 + 11 -4.4279873426372749e+00 -5.8875813372324703e+00 4.2645243184789097e+00 + 12 2.7168432086644443e+00 -9.2808529346155240e+00 -4.2510938219210220e-01 + 13 -2.0372275262801081e+00 2.2026130441803748e+00 -4.7893800758259584e+00 + 14 6.1358565129828193e+00 -2.4215787035807863e+00 7.4237482521334002e+00 + 15 -3.2151583983209826e+00 2.8722155568519296e+00 -3.1022228268650602e+00 + 16 1.1834167029249446e+01 -9.9960409045212177e+00 4.0046914221724927e+00 + 17 4.4438667082387253e+00 1.4015434663357324e+01 1.1980157677253445e-01 + 18 -1.5049446792950388e+01 -2.9866974100159291e+00 -7.3487669643132998e+00 + 19 -1.5962776779061105e+01 -7.7159633670829013e+00 4.0578908190472625e+00 + 20 2.6368639403789449e+00 2.1948034299735144e+00 -3.2117143706849434e+00 + 21 1.6938751336137905e+01 5.3405439576559601e+00 3.9965661174944200e-01 + 22 4.6915262682186748e-01 -8.7314686216914801e+00 -1.2388516494108810e+00 + 23 4.7426470160406025e+00 1.2927761843820045e+01 -8.4044784783918658e+00 + 24 1.2732138070191686e+01 9.8600435340252197e+00 8.6676713483852375e+00 + 25 7.4659209593593703e+00 1.1048037573717906e-01 -5.0287486768790597e+00 + 26 -5.0656394516203669e+00 -1.5673717710206070e+01 1.3291597641889949e+01 + 27 4.4816496229054108e+00 -4.8760375214009000e-01 3.1769655817027243e-01 + 28 1.7501136457128652e+00 5.5544282266261300e+00 7.7052630849006061e+00 + 29 4.4375276260835363e+00 1.0588320818463746e+01 -5.0996447319488158e-01 + 30 -4.6722349677858155e+00 -3.1632380030448481e+00 -8.9559874574015321e+00 + 31 -2.1137799706905263e+00 -1.2576277946084598e+01 7.8183097013203859e+00 + 32 -2.0076186352052531e+01 -6.7271373781221957e+00 -2.4442712859248417e+00 +run_vdwl: 15.467597736353799 +run_coul: 0 +run_stress: ! 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| + pair smatb/single +pre_commands: ! | + variable units index metal + variable newton_pair delete + variable newton_pair index on +post_commands: ! "" +input_file: in.metal +pair_style: smatb/single +pair_coeff: ! | + * * 2.88 10.35 4.178 0.210 1.818 4.07293506 4.9883063257983666 +extract: ! 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