From 801111a7abfa5aa59495b515d62a2879a8dbbf71 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 10 Nov 2016 15:00:36 -0500 Subject: [PATCH 01/11] dummy framework implementation for AGNI pair style --- src/.gitignore | 2 + src/USER-MISC/pair_agni.cpp | 480 ++++++++++++++++++++++++++++++++++++ src/USER-MISC/pair_agni.h | 83 +++++++ 3 files changed, 565 insertions(+) create mode 100644 src/USER-MISC/pair_agni.cpp create mode 100644 src/USER-MISC/pair_agni.h diff --git a/src/.gitignore b/src/.gitignore index 02b05b364b..cb96561845 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -539,6 +539,8 @@ /pair_adp.cpp /pair_adp.h +/pair_agni.cpp +/pair_agni.h /pair_airebo.cpp /pair_airebo.h /pair_airebo_morse.cpp diff --git a/src/USER-MISC/pair_agni.cpp b/src/USER-MISC/pair_agni.cpp new file mode 100644 index 0000000000..1b56570b07 --- /dev/null +++ b/src/USER-MISC/pair_agni.cpp @@ -0,0 +1,480 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Axel Kohlmeyer (Temple U) +------------------------------------------------------------------------- */ + +#include +#include +#include +#include +#include "pair_agni.h" +#include "atom.h" +#include "neighbor.h" +#include "neigh_request.h" +#include "force.h" +#include "comm.h" +#include "memory.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "memory.h" +#include "error.h" +#include "citeme.h" + +using namespace LAMMPS_NS; + +static const char cite_pair_agni[] = + "pair agni command:\n\n" + "@article{botu2015adaptive,\n" + " author = {Botu, Venkatesh and Ramprasad, Rampi},\n" + " title = {Adaptive machine learning framework to" + " accelerate ab initio molecular dynamics},\n" + " journal = {International Journal of Quantum Chemistry},\n" + " volume = {115},\n" + " number = {16},\n" + " pages = {1074--1083},\n" + " year = {2015},\n" + " publisher = {Wiley Online Library}\n" + "}\n\n" + "@article{botu2015learning,\n" + " author = {Botu, Venkatesh and Ramprasad, Rampi},\n" + " title = {Learning scheme to predict atomic forces" + " and accelerate materials simulations},\n" + " journal = {Physical Review B},\n" + " volume = {92},\n" + " number = {9},\n" + " pages = {094306},\n" + " year = {2015},\n" + " publisher = {APS}\n" + "}\n\n"; + + +#define MAXLINE 1024 +#define DELTA 4 + +/* ---------------------------------------------------------------------- */ + +PairAGNI::PairAGNI(LAMMPS *lmp) : Pair(lmp) +{ + if (lmp->citeme) lmp->citeme->add(cite_pair_agni); + + single_enable = 0; + restartinfo = 0; + one_coeff = 1; + manybody_flag = 1; + + nelements = 0; + elements = NULL; + nparams = 0; + params = NULL; + map = NULL; +} + +/* ---------------------------------------------------------------------- + check if allocated, since class can be destructed when incomplete +------------------------------------------------------------------------- */ + +PairAGNI::~PairAGNI() +{ + if (elements) + for (int i = 0; i < nelements; i++) delete [] elements[i]; + delete [] elements; + memory->destroy(params); + + if (allocated) { + memory->destroy(setflag); + memory->destroy(cutsq); + delete [] map; + } +} + +/* ---------------------------------------------------------------------- */ + +void PairAGNI::compute(int eflag, int vflag) +{ + int i,j,k,ii,jj,kk,inum,jnum,jnumm1; + int itype,jtype,ktype,ijparam,ikparam,ijkparam; + tagint itag,jtag; + double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair; + double rsq,rsq1,rsq2; + double delr1[3],delr2[3],fj[3],fk[3]; + int *ilist,*jlist,*numneigh,**firstneigh; + + evdwl = 0.0; + if (eflag || vflag) ev_setup(eflag,vflag); + else evflag = vflag_fdotr = 0; + + double **x = atom->x; + double **f = atom->f; + tagint *tag = atom->tag; + int *type = atom->type; + int nlocal = atom->nlocal; + int newton_pair = force->newton_pair; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + double fxtmp,fytmp,fztmp; + + // loop over full neighbor list of my atoms + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + itag = tag[i]; + itype = map[type[i]]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + fxtmp = fytmp = fztmp = 0.0; + + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + + jtype = map[type[j]]; + // ijparam = elem2param[itype][jtype]; + if (rsq < params[ijparam].cutsq) { + + // XXX compute force + + fxtmp += delx*fpair; + fytmp += dely*fpair; + fztmp += delz*fpair; + + if (evflag) ev_tally(i,j,nlocal,newton_pair, + 0,0.0,fpair,delx,dely,delz); + } + } + f[i][0] += fxtmp; + f[i][1] += fytmp; + f[i][2] += fztmp; + } + + if (vflag_fdotr) virial_fdotr_compute(); +} + +/* ---------------------------------------------------------------------- */ + +void PairAGNI::allocate() +{ + allocated = 1; + int n = atom->ntypes; + + memory->create(setflag,n+1,n+1,"pair:setflag"); + memory->create(cutsq,n+1,n+1,"pair:cutsq"); + map = new int[n+1]; +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairAGNI::settings(int narg, char **arg) +{ + if (narg != 0) error->all(FLERR,"Illegal pair_style command"); +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs +------------------------------------------------------------------------- */ + +void PairAGNI::coeff(int narg, char **arg) +{ + int i,j,n; + + if (!allocated) allocate(); + + if (narg != 3 + atom->ntypes) + error->all(FLERR,"Incorrect args for pair coefficients"); + + // insure I,J args are * * + + if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0) + error->all(FLERR,"Incorrect args for pair coefficients"); + + // read args that map atom types to elements in potential file + // map[i] = which element the Ith atom type is, -1 if NULL + // nelements = # of unique elements + // elements = list of element names + + if (elements) { + for (i = 0; i < nelements; i++) delete [] elements[i]; + delete [] elements; + } + elements = new char*[atom->ntypes]; + for (i = 0; i < atom->ntypes; i++) elements[i] = NULL; + + nelements = 0; + for (i = 3; i < narg; i++) { + if (strcmp(arg[i],"NULL") == 0) { + map[i-2] = -1; + continue; + } + for (j = 0; j < nelements; j++) + if (strcmp(arg[i],elements[j]) == 0) break; + map[i-2] = j; + if (j == nelements) { + n = strlen(arg[i]) + 1; + elements[j] = new char[n]; + strcpy(elements[j],arg[i]); + nelements++; + } + } + + // read potential file and initialize potential parameters + + read_file(arg[2]); + setup_params(); + + // clear setflag since coeff() called once with I,J = * * + + n = atom->ntypes; + for (int i = 1; i <= n; i++) + for (int j = i; j <= n; j++) + setflag[i][j] = 0; + + // set setflag i,j for type pairs where both are mapped to elements + + int count = 0; + for (int i = 1; i <= n; i++) + for (int j = i; j <= n; j++) + if (map[i] >= 0 && map[j] >= 0) { + setflag[i][j] = 1; + count++; + } + + if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients"); +} + +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +void PairAGNI::init_style() +{ + // need a full neighbor list + + int irequest = neighbor->request(this,instance_me); + neighbor->requests[irequest]->half = 0; + neighbor->requests[irequest]->full = 1; +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +double PairAGNI::init_one(int i, int j) +{ + if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set"); + + return cutmax; +} + +/* ---------------------------------------------------------------------- */ + +void PairAGNI::read_file(char *file) +{ + int params_per_line = 14; + char **words = new char*[params_per_line+1]; + + memory->sfree(params); + params = NULL; + nparams = 0; + + // open file on proc 0 + + FILE *fp; + if (comm->me == 0) { + fp = force->open_potential(file); + if (fp == NULL) { + char str[128]; + sprintf(str,"Cannot open AGNI potential file %s",file); + error->one(FLERR,str); + } + } + + // read each set of params from potential file + // one set of params can span multiple lines + // store params if all 3 element tags are in element list + + int n,nwords,ielement,jelement,kelement; + char line[MAXLINE],*ptr; + int eof = 0; + + while (1) { + if (comm->me == 0) { + ptr = fgets(line,MAXLINE,fp); + if (ptr == NULL) { + eof = 1; + fclose(fp); + } else n = strlen(line) + 1; + } + MPI_Bcast(&eof,1,MPI_INT,0,world); + if (eof) break; + MPI_Bcast(&n,1,MPI_INT,0,world); + MPI_Bcast(line,n,MPI_CHAR,0,world); + + // strip comment, skip line if blank + + if ((ptr = strchr(line,'#'))) *ptr = '\0'; + nwords = atom->count_words(line); + if (nwords == 0) continue; + + // concatenate additional lines until have params_per_line words + + while (nwords < params_per_line) { + n = strlen(line); + if (comm->me == 0) { + ptr = fgets(&line[n],MAXLINE-n,fp); + if (ptr == NULL) { + eof = 1; + fclose(fp); + } else n = strlen(line) + 1; + } + MPI_Bcast(&eof,1,MPI_INT,0,world); + if (eof) break; + MPI_Bcast(&n,1,MPI_INT,0,world); + MPI_Bcast(line,n,MPI_CHAR,0,world); + if ((ptr = strchr(line,'#'))) *ptr = '\0'; + nwords = atom->count_words(line); + } + + if (nwords != params_per_line) + error->all(FLERR,"Incorrect format in Stillinger-Weber potential file"); + + // words = ptrs to all words in line + + nwords = 0; + words[nwords++] = strtok(line," \t\n\r\f"); + while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue; + + // ielement,jelement,kelement = 1st args + // if all 3 args are in element list, then parse this line + // else skip to next entry in file + + for (ielement = 0; ielement < nelements; ielement++) + if (strcmp(words[0],elements[ielement]) == 0) break; + if (ielement == nelements) continue; + for (jelement = 0; jelement < nelements; jelement++) + if (strcmp(words[1],elements[jelement]) == 0) break; + if (jelement == nelements) continue; + for (kelement = 0; kelement < nelements; kelement++) + if (strcmp(words[2],elements[kelement]) == 0) break; + if (kelement == nelements) continue; + + // load up parameter settings and error check their values + + params[nparams].ielement = ielement; + params[nparams].jelement = jelement; + params[nparams].epsilon = atof(words[3]); + params[nparams].sigma = atof(words[4]); + + if (params[nparams].epsilon < 0.0 || params[nparams].sigma < 0.0) + error->all(FLERR,"Illegal AGNI parameter"); + + nparams++; + } + + delete [] words; +} + +/* ---------------------------------------------------------------------- */ + +void PairAGNI::setup_params() +{ + int i,j,k,m,n; + double rtmp; + +#if 0 + // set elem2param for all triplet combinations + // must be a single exact match to lines read from file + // do not allow for ACB in place of ABC + + memory->destroy(elem2param); + memory->create(elem2param,nelements,nelements,nelements,"pair:elem2param"); + + for (i = 0; i < nelements; i++) + for (j = 0; j < nelements; j++) + for (k = 0; k < nelements; k++) { + n = -1; + for (m = 0; m < nparams; m++) { + if (i == params[m].ielement && j == params[m].jelement && + k == params[m].kelement) { + if (n >= 0) error->all(FLERR,"Potential file has duplicate entry"); + n = m; + } + } + if (n < 0) error->all(FLERR,"Potential file is missing an entry"); + elem2param[i][j][k] = n; + } + + + // compute parameter values derived from inputs + + // set cutsq using shortcut to reduce neighbor list for accelerated + // calculations. cut must remain unchanged as it is a potential parameter + // (cut = a*sigma) + + for (m = 0; m < nparams; m++) { + params[m].cut = params[m].sigma*params[m].littlea; + + rtmp = params[m].cut; + if (params[m].tol > 0.0) { + if (params[m].tol > 0.01) params[m].tol = 0.01; + if (params[m].gamma < 1.0) + rtmp = rtmp + + params[m].gamma * params[m].sigma / log(params[m].tol); + else rtmp = rtmp + + params[m].sigma / log(params[m].tol); + } + params[m].cutsq = rtmp * rtmp; + + params[m].sigma_gamma = params[m].sigma*params[m].gamma; + params[m].lambda_epsilon = params[m].lambda*params[m].epsilon; + params[m].lambda_epsilon2 = 2.0*params[m].lambda*params[m].epsilon; + params[m].c1 = params[m].biga*params[m].epsilon * + params[m].powerp*params[m].bigb * + pow(params[m].sigma,params[m].powerp); + params[m].c2 = params[m].biga*params[m].epsilon*params[m].powerq * + pow(params[m].sigma,params[m].powerq); + params[m].c3 = params[m].biga*params[m].epsilon*params[m].bigb * + pow(params[m].sigma,params[m].powerp+1.0); + params[m].c4 = params[m].biga*params[m].epsilon * + pow(params[m].sigma,params[m].powerq+1.0); + params[m].c5 = params[m].biga*params[m].epsilon*params[m].bigb * + pow(params[m].sigma,params[m].powerp); + params[m].c6 = params[m].biga*params[m].epsilon * + pow(params[m].sigma,params[m].powerq); + } + + // set cutmax to max of all params + + cutmax = 0.0; + for (m = 0; m < nparams; m++) { + rtmp = sqrt(params[m].cutsq); + if (rtmp > cutmax) cutmax = rtmp; + } +#endif +} + diff --git a/src/USER-MISC/pair_agni.h b/src/USER-MISC/pair_agni.h new file mode 100644 index 0000000000..9b3631f1b0 --- /dev/null +++ b/src/USER-MISC/pair_agni.h @@ -0,0 +1,83 @@ +/* -*- 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. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(agni,PairAGNI) + +#else + +#ifndef LMP_PAIR_AGNI_H +#define LMP_PAIR_AGNI_H + +#include "pair.h" + +namespace LAMMPS_NS { + +class PairAGNI : public Pair { + public: + PairAGNI(class LAMMPS *); + virtual ~PairAGNI(); + virtual void compute(int, int); + void settings(int, char **); + virtual void coeff(int, char **); + virtual double init_one(int, int); + virtual void init_style(); + + struct Param { + double epsilon,sigma; + double cut,cutsq; + int ielement,jelement; + }; + + protected: + double cutmax; // max cutoff for all elements + int nelements; // # of unique atom type labels + char **elements; // names of unique elements + int *map; // mapping from atom types to elements + int nparams; // # of stored parameter sets + Param *params; // parameter set for an I-J interaction + + virtual void allocate(); + void read_file(char *); + virtual void setup_params(); +}; + +} + +#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 AGNI potential file %s + +The specified AGNI potential file cannot be opened. Check that the path +and name are correct. + +E: Incorrect format in AGNI potential file + +The potential file is not compatible with the AGNI pair style +implementation in this LAMMPS version. + +*/ From e453adaf81183634e6f3b7ed6b99e85c88e59c59 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 11 Nov 2016 15:53:37 -0500 Subject: [PATCH 02/11] implemented parser for 1 element potential files --- src/USER-MISC/pair_agni.cpp | 140 +++++++++++++++++++++++------------- src/USER-MISC/pair_agni.h | 4 +- 2 files changed, 93 insertions(+), 51 deletions(-) diff --git a/src/USER-MISC/pair_agni.cpp b/src/USER-MISC/pair_agni.cpp index 1b56570b07..22448a6917 100644 --- a/src/USER-MISC/pair_agni.cpp +++ b/src/USER-MISC/pair_agni.cpp @@ -34,6 +34,8 @@ using namespace LAMMPS_NS; +#define AGNI_VERSION 1 + static const char cite_pair_agni[] = "pair agni command:\n\n" "@article{botu2015adaptive,\n" @@ -60,7 +62,8 @@ static const char cite_pair_agni[] = "}\n\n"; -#define MAXLINE 1024 +#define MAXLINE 10240 +#define MAXWORD 40 #define DELTA 4 /* ---------------------------------------------------------------------- */ @@ -90,7 +93,20 @@ PairAGNI::~PairAGNI() if (elements) for (int i = 0; i < nelements; i++) delete [] elements[i]; delete [] elements; - memory->destroy(params); + if (params) { + for (int i = 0; i < nparams; ++i) { + int n = params[i].numeta; + for (int j = 0; j < n; ++j) { + delete [] params[i].xU[j]; + } + delete [] params[i].eta; + delete [] params[i].alpha; + delete [] params[i].xU; + delete [] params[i].yU; + } + memory->destroy(params); + params = NULL; + } if (allocated) { memory->destroy(setflag); @@ -295,9 +311,6 @@ double PairAGNI::init_one(int i, int j) void PairAGNI::read_file(char *file) { - int params_per_line = 14; - char **words = new char*[params_per_line+1]; - memory->sfree(params); params = NULL; nparams = 0; @@ -318,11 +331,13 @@ void PairAGNI::read_file(char *file) // one set of params can span multiple lines // store params if all 3 element tags are in element list - int n,nwords,ielement,jelement,kelement; + int i,j,n,nwords,curparam,wantdata,numdata; char line[MAXLINE],*ptr; int eof = 0; + char **words = new char*[MAXWORD+1]; while (1) { + n = 0; if (comm->me == 0) { ptr = fgets(line,MAXLINE,fp); if (ptr == NULL) { @@ -341,59 +356,84 @@ void PairAGNI::read_file(char *file) nwords = atom->count_words(line); if (nwords == 0) continue; - // concatenate additional lines until have params_per_line words - - while (nwords < params_per_line) { - n = strlen(line); - if (comm->me == 0) { - ptr = fgets(&line[n],MAXLINE-n,fp); - if (ptr == NULL) { - eof = 1; - fclose(fp); - } else n = strlen(line) + 1; - } - MPI_Bcast(&eof,1,MPI_INT,0,world); - if (eof) break; - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); - if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = atom->count_words(line); - } - - if (nwords != params_per_line) - error->all(FLERR,"Incorrect format in Stillinger-Weber potential file"); + if (nwords > MAXWORD) + error->all(FLERR,"Increase MAXWORD and recompile"); // words = ptrs to all words in line nwords = 0; words[nwords++] = strtok(line," \t\n\r\f"); while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue; + --nwords; - // ielement,jelement,kelement = 1st args - // if all 3 args are in element list, then parse this line - // else skip to next entry in file + if ((nwords == 2) && (strcmp(words[0],"generation") == 0)) { + int ver = atoi(words[1]); + if (ver != AGNI_VERSION) + error->all(FLERR,"Incompatible AGNI potential file version"); + if ((ver == 1) && (nelements != 1)) + error->all(FLERR,"Cannot handle multi-element systems with this potential"); - for (ielement = 0; ielement < nelements; ielement++) - if (strcmp(words[0],elements[ielement]) == 0) break; - if (ielement == nelements) continue; - for (jelement = 0; jelement < nelements; jelement++) - if (strcmp(words[1],elements[jelement]) == 0) break; - if (jelement == nelements) continue; - for (kelement = 0; kelement < nelements; kelement++) - if (strcmp(words[2],elements[kelement]) == 0) break; - if (kelement == nelements) continue; + } else if ((nwords == 2) && (strcmp(words[0],"n_elements") == 0)) { + nparams = atoi(words[1]); + if ((nparams < 1) || params) // sanity check + error->all(FLERR,"Invalid AGNI potential file"); + params = memory->create(params,nparams,"pair:params"); + memset(params,0,nparams*sizeof(Param)); + curparam = -1; - // load up parameter settings and error check their values - - params[nparams].ielement = ielement; - params[nparams].jelement = jelement; - params[nparams].epsilon = atof(words[3]); - params[nparams].sigma = atof(words[4]); - - if (params[nparams].epsilon < 0.0 || params[nparams].sigma < 0.0) - error->all(FLERR,"Illegal AGNI parameter"); - - nparams++; + } else if (params && (nwords == nparams+1) && (strcmp(words[0],"element") == 0)) { + wantdata = -1; + for (i = 0; i < nparams; ++i) { + for (j = 0; j < nelements; ++j) + if (strcmp(words[i+1],elements[j]) == 0) break; + if (j == nelements) params[nparams].ielement = params[nparams].jelement = -1; + else params[nparams].ielement = params[nparams].jelement = j; + } + } else if (params && (nwords == 2) && (strcmp(words[0],"interaction") == 0)) { + for (i = 0; i < nparams; ++i) + if (strcmp(words[1],elements[params[i].ielement]) == 0) curparam = i; + } else if ((curparam >=0) && (nwords == 1) && (strcmp(words[0],"endVar") == 0)) { + int numtrain = params[curparam].numtrain; + int numeta = params[curparam].numeta; + params[curparam].alpha = new double[numtrain]; + params[curparam].yU = new double[numtrain]; + params[curparam].xU = new double*[numeta]; + for (i = 0; i < numeta; ++i) + params[curparam].xU[i] = new double[numtrain]; + + wantdata = curparam; + curparam = -1; + } else if ((curparam >=0) && (nwords == 2) && (strcmp(words[0],"Rc") == 0)) { + params[curparam].cut = atof(words[1]); + } else if ((curparam >=0) && (nwords == 2) && (strcmp(words[0],"Rs") == 0)) { + ; // ignored + } else if ((curparam >=0) && (nwords == 2) && (strcmp(words[0],"neighbors") == 0)) { + ; // ignored + } else if ((curparam >=0) && (nwords == 2) && (strcmp(words[0],"sigma") == 0)) { + params[curparam].sigma = atof(words[1]); + } else if ((curparam >=0) && (nwords == 2) && (strcmp(words[0],"lambda") == 0)) { + params[curparam].lambda = atof(words[1]); + } else if ((curparam >=0) && (nwords == 2) && (strcmp(words[0],"b") == 0)) { + params[curparam].b = atof(words[1]); + } else if ((curparam >=0) && (nwords == 2) && (strcmp(words[0],"n_train") == 0)) { + params[curparam].numtrain = atoi(words[1]); + } else if ((curparam >=0) && (nwords > 1) && (strcmp(words[0],"eta") == 0)) { + params[curparam].numeta = nwords-1; + params[curparam].eta = new double[nwords-1]; + for (i = 0, j = 1 ; j < nwords; ++i, ++j) + params[curparam].eta[i] = atof(words[j]); + } else if (params && (wantdata >=0) && (nwords == params[wantdata].numeta+3)) { + n = (int) atof(words[0]); + for (i = 0; i < params[wantdata].numeta; ++i) { + params[wantdata].xU[i][n] = atof(words[i+1]); + } + params[wantdata].yU[n] = atof(words[params[wantdata].numeta+1]); + params[wantdata].alpha[n] = atof(words[params[wantdata].numeta+2]); + + } else { + if (comm->me == 0) + error->warning(FLERR,"Ignoring unknown content in AGNI potential file."); + } } delete [] words; diff --git a/src/USER-MISC/pair_agni.h b/src/USER-MISC/pair_agni.h index 9b3631f1b0..6dcc922204 100644 --- a/src/USER-MISC/pair_agni.h +++ b/src/USER-MISC/pair_agni.h @@ -35,8 +35,10 @@ class PairAGNI : public Pair { virtual void init_style(); struct Param { - double epsilon,sigma; double cut,cutsq; + double *eta,**xU,*yU,*alpha; + double sigma,lambda,b; + int numeta,numtrain; int ielement,jelement; }; From 9b0987d8c4a7269c0c03ef1e75451a8657a9c6db Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 11 Nov 2016 17:32:47 -0500 Subject: [PATCH 03/11] first complete implementation of AGNI pair style --- src/USER-MISC/pair_agni.cpp | 166 ++++++++++++++++-------------------- src/USER-MISC/pair_agni.h | 4 +- 2 files changed, 74 insertions(+), 96 deletions(-) diff --git a/src/USER-MISC/pair_agni.cpp b/src/USER-MISC/pair_agni.cpp index 22448a6917..74432f7c4d 100644 --- a/src/USER-MISC/pair_agni.cpp +++ b/src/USER-MISC/pair_agni.cpp @@ -31,10 +31,11 @@ #include "memory.h" #include "error.h" #include "citeme.h" +#include "math_special.h" +#include "math_const.h" using namespace LAMMPS_NS; - -#define AGNI_VERSION 1 +using namespace MathSpecial; static const char cite_pair_agni[] = "pair agni command:\n\n" @@ -61,10 +62,14 @@ static const char cite_pair_agni[] = " publisher = {APS}\n" "}\n\n"; - +#define AGNI_VERSION 1 #define MAXLINE 10240 #define MAXWORD 40 -#define DELTA 4 + +struct _3vec { + double x,y,z; +}; +typedef struct _3vec _3vec_t; /* ---------------------------------------------------------------------- */ @@ -79,6 +84,7 @@ PairAGNI::PairAGNI(LAMMPS *lmp) : Pair(lmp) nelements = 0; elements = NULL; + elem2param = NULL; nparams = 0; params = NULL; map = NULL; @@ -119,24 +125,17 @@ PairAGNI::~PairAGNI() void PairAGNI::compute(int eflag, int vflag) { - int i,j,k,ii,jj,kk,inum,jnum,jnumm1; - int itype,jtype,ktype,ijparam,ikparam,ijkparam; - tagint itag,jtag; - double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair; - double rsq,rsq1,rsq2; - double delr1[3],delr2[3],fj[3],fk[3]; + int i,j,k,ii,jj,inum,jnum,itype; + double xtmp,ytmp,ztmp,delx,dely,delz; + double rsq; int *ilist,*jlist,*numneigh,**firstneigh; - evdwl = 0.0; if (eflag || vflag) ev_setup(eflag,vflag); else evflag = vflag_fdotr = 0; double **x = atom->x; double **f = atom->f; - tagint *tag = atom->tag; int *type = atom->type; - int nlocal = atom->nlocal; - int newton_pair = force->newton_pair; inum = list->inum; ilist = list->ilist; @@ -144,18 +143,22 @@ void PairAGNI::compute(int eflag, int vflag) firstneigh = list->firstneigh; double fxtmp,fytmp,fztmp; + _3vec_t *V; // loop over full neighbor list of my atoms for (ii = 0; ii < inum; ii++) { i = ilist[ii]; - itag = tag[i]; itype = map[type[i]]; xtmp = x[i][0]; ytmp = x[i][1]; ztmp = x[i][2]; fxtmp = fytmp = fztmp = 0.0; + const Param &iparam = params[elem2param[itype]]; + V = new _3vec_t[iparam.numeta]; + memset(V,0,iparam.numeta *sizeof(_3vec_t)); + jlist = firstneigh[i]; jnum = numneigh[i]; @@ -168,23 +171,42 @@ void PairAGNI::compute(int eflag, int vflag) delz = ztmp - x[j][2]; rsq = delx*delx + dely*dely + delz*delz; - jtype = map[type[j]]; - // ijparam = elem2param[itype][jtype]; - if (rsq < params[ijparam].cutsq) { - - // XXX compute force - - fxtmp += delx*fpair; - fytmp += dely*fpair; - fztmp += delz*fpair; - - if (evflag) ev_tally(i,j,nlocal,newton_pair, - 0,0.0,fpair,delx,dely,delz); + if ((rsq > 0.0) && (rsq < iparam.cutsq)) { + const double r = sqrt(rsq); + const double cF = 0.5*(cos((MathConst::MY_PI*r)/iparam.cut)+1.0); + const double wX = cF*delx/r; + const double wY = cF*dely/r; + const double wZ = cF*delz/r; + + for (k = 0; k < iparam.numeta; ++k) { + const double e = exp(-(iparam.eta[k]*rsq)); + V[k].x += wX*e; + V[k].y += wY*e; + V[k].z += wZ*e; + } } } - f[i][0] += fxtmp; - f[i][1] += fytmp; - f[i][2] += fztmp; + + for (j = 0; j < iparam.numtrain; ++j) { + double kx = 0.0; + double ky = 0.0; + double kz = 0.0; + + for(int k = 0; k < iparam.numeta; ++k) { + const double xu = iparam.xU[k][j]; + kx += square(V[k].x - xu); + ky += square(V[k].y - xu); + kz += square(V[k].z - xu); + } + const double e = -0.5/(square(iparam.sigma)); + fxtmp += iparam.alpha[j]*exp(kx*e); + fytmp += iparam.alpha[j]*exp(ky*e); + fztmp += iparam.alpha[j]*exp(kz*e); + } + f[i][0] += fxtmp + iparam.b; + f[i][1] += fytmp + iparam.b; + f[i][2] += fztmp + iparam.b; + delete [] V; } if (vflag_fdotr) virial_fdotr_compute(); @@ -315,7 +337,8 @@ void PairAGNI::read_file(char *file) params = NULL; nparams = 0; - // open file on proc 0 + // open file on proc 0 only + // then read line by line and broadcast the line to all MPI ranks FILE *fp; if (comm->me == 0) { @@ -327,11 +350,7 @@ void PairAGNI::read_file(char *file) } } - // read each set of params from potential file - // one set of params can span multiple lines - // store params if all 3 element tags are in element list - - int i,j,n,nwords,curparam,wantdata,numdata; + int i,j,n,nwords,curparam,wantdata; char line[MAXLINE],*ptr; int eof = 0; char **words = new char*[MAXWORD+1]; @@ -386,8 +405,8 @@ void PairAGNI::read_file(char *file) for (i = 0; i < nparams; ++i) { for (j = 0; j < nelements; ++j) if (strcmp(words[i+1],elements[j]) == 0) break; - if (j == nelements) params[nparams].ielement = params[nparams].jelement = -1; - else params[nparams].ielement = params[nparams].jelement = j; + if (j == nelements) params[i].ielement = -1; + else params[i].ielement = j; } } else if (params && (nwords == 2) && (strcmp(words[0],"interaction") == 0)) { for (i = 0; i < nparams; ++i) @@ -443,32 +462,25 @@ void PairAGNI::read_file(char *file) void PairAGNI::setup_params() { - int i,j,k,m,n; + int i,m,n; double rtmp; -#if 0 - // set elem2param for all triplet combinations - // must be a single exact match to lines read from file - // do not allow for ACB in place of ABC + // set elem2param for all elements memory->destroy(elem2param); - memory->create(elem2param,nelements,nelements,nelements,"pair:elem2param"); + memory->create(elem2param,nelements,"pair:elem2param"); - for (i = 0; i < nelements; i++) - for (j = 0; j < nelements; j++) - for (k = 0; k < nelements; k++) { - n = -1; - for (m = 0; m < nparams; m++) { - if (i == params[m].ielement && j == params[m].jelement && - k == params[m].kelement) { - if (n >= 0) error->all(FLERR,"Potential file has duplicate entry"); - n = m; - } - } - if (n < 0) error->all(FLERR,"Potential file is missing an entry"); - elem2param[i][j][k] = n; + for (i = 0; i < nelements; i++) { + n = -1; + for (m = 0; m < nparams; m++) { + if (i == params[m].ielement) { + if (n >= 0) error->all(FLERR,"Potential file has duplicate entry"); + n = m; } - + } + if (n < 0) error->all(FLERR,"Potential file is missing an entry"); + elem2param[i] = n; + } // compute parameter values derived from inputs @@ -476,45 +488,11 @@ void PairAGNI::setup_params() // calculations. cut must remain unchanged as it is a potential parameter // (cut = a*sigma) - for (m = 0; m < nparams; m++) { - params[m].cut = params[m].sigma*params[m].littlea; - - rtmp = params[m].cut; - if (params[m].tol > 0.0) { - if (params[m].tol > 0.01) params[m].tol = 0.01; - if (params[m].gamma < 1.0) - rtmp = rtmp + - params[m].gamma * params[m].sigma / log(params[m].tol); - else rtmp = rtmp + - params[m].sigma / log(params[m].tol); - } - params[m].cutsq = rtmp * rtmp; - - params[m].sigma_gamma = params[m].sigma*params[m].gamma; - params[m].lambda_epsilon = params[m].lambda*params[m].epsilon; - params[m].lambda_epsilon2 = 2.0*params[m].lambda*params[m].epsilon; - params[m].c1 = params[m].biga*params[m].epsilon * - params[m].powerp*params[m].bigb * - pow(params[m].sigma,params[m].powerp); - params[m].c2 = params[m].biga*params[m].epsilon*params[m].powerq * - pow(params[m].sigma,params[m].powerq); - params[m].c3 = params[m].biga*params[m].epsilon*params[m].bigb * - pow(params[m].sigma,params[m].powerp+1.0); - params[m].c4 = params[m].biga*params[m].epsilon * - pow(params[m].sigma,params[m].powerq+1.0); - params[m].c5 = params[m].biga*params[m].epsilon*params[m].bigb * - pow(params[m].sigma,params[m].powerp); - params[m].c6 = params[m].biga*params[m].epsilon * - pow(params[m].sigma,params[m].powerq); - } - - // set cutmax to max of all params - cutmax = 0.0; for (m = 0; m < nparams; m++) { - rtmp = sqrt(params[m].cutsq); + rtmp = params[m].cut; + params[m].cutsq = rtmp * rtmp; if (rtmp > cutmax) cutmax = rtmp; } -#endif } diff --git a/src/USER-MISC/pair_agni.h b/src/USER-MISC/pair_agni.h index 6dcc922204..c32c15c901 100644 --- a/src/USER-MISC/pair_agni.h +++ b/src/USER-MISC/pair_agni.h @@ -38,14 +38,14 @@ class PairAGNI : public Pair { double cut,cutsq; double *eta,**xU,*yU,*alpha; double sigma,lambda,b; - int numeta,numtrain; - int ielement,jelement; + int numeta,numtrain,ielement; }; protected: double cutmax; // max cutoff for all elements int nelements; // # of unique atom type labels char **elements; // names of unique elements + int *elem2param; // mapping from element pairs to parameters int *map; // mapping from atom types to elements int nparams; // # of stored parameter sets Param *params; // parameter set for an I-J interaction From 6e1492a86c780d40c0c3b8c99259f2dc34e23f15 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 11 Nov 2016 18:10:26 -0500 Subject: [PATCH 04/11] add potential file for pair style AGNI --- potentials/Al_prb.agni | 1019 ++++++++++++++++++++++++++++++++++++++++ 1 file changed, 1019 insertions(+) create mode 100644 potentials/Al_prb.agni diff --git a/potentials/Al_prb.agni b/potentials/Al_prb.agni new file mode 100644 index 0000000000..a191b22220 --- /dev/null +++ b/potentials/Al_prb.agni @@ -0,0 +1,1019 @@ +# DATE: 2016-11-11 CONTRIBUTOR: Venkatesh Botu CITATION: Botu, V. and Ramprasad, R., Phys. Rev. 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0.000000000000000000e+00 5.443726945011263713e+06 +9.950000000000000000e+02 -1.659999999999999920e+00 -6.370000000000000107e-01 -2.290000000000000091e-01 -4.719999999999999890e-02 5.810000000000000060e-03 8.810000000000000123e-03 1.660000000000000017e-03 1.639999999999999883e-05 0.000000000000000000e+00 6.752418101068014279e+06 +9.960000000000000000e+02 -3.099999999999999978e-02 -3.930000000000000160e-02 -4.460000000000000075e-02 -4.349999999999999700e-02 -3.309999999999999748e-02 -1.700000000000000122e-02 -1.740000000000000010e-03 -4.660000000000000276e-06 0.000000000000000000e+00 4.413156668202930130e+06 +9.970000000000000000e+02 9.060000000000000345e-03 3.239999999999999825e-03 2.259999999999999856e-03 2.239999999999999804e-03 3.170000000000000075e-03 3.000000000000000062e-03 4.609999999999999840e-04 2.160000000000000072e-06 0.000000000000000000e+00 -3.729653941112849861e+06 +9.980000000000000000e+02 1.570000000000000007e-01 9.080000000000000571e-02 5.639999999999999875e-02 4.070000000000000007e-02 3.470000000000000168e-02 2.199999999999999872e-02 2.929999999999999879e-03 2.019999999999999972e-05 0.000000000000000000e+00 5.212071365308906883e+06 +9.990000000000000000e+02 5.230000000000000426e+00 2.830000000000000071e+00 1.620000000000000107e+00 8.219999999999999529e-01 3.320000000000000173e-01 9.560000000000000442e-02 5.230000000000000274e-03 1.690000000000000082e-05 0.000000000000000000e+00 2.612105472888816148e+06 From 9cc0c8badd0a53815fad305985fa561f95ce6ec6 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 11 Nov 2016 18:10:57 -0500 Subject: [PATCH 05/11] error exit when requested element is not in potential file --- src/USER-MISC/pair_agni.cpp | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/USER-MISC/pair_agni.cpp b/src/USER-MISC/pair_agni.cpp index 74432f7c4d..a3942579df 100644 --- a/src/USER-MISC/pair_agni.cpp +++ b/src/USER-MISC/pair_agni.cpp @@ -405,7 +405,8 @@ void PairAGNI::read_file(char *file) for (i = 0; i < nparams; ++i) { for (j = 0; j < nelements; ++j) if (strcmp(words[i+1],elements[j]) == 0) break; - if (j == nelements) params[i].ielement = -1; + if (j == nelements) + error->all(FLERR,"No suitable parameters for requested element found"); else params[i].ielement = j; } } else if (params && (nwords == 2) && (strcmp(words[0],"interaction") == 0)) { From b9770766a854a249fe45af55d6ab35f7c00ebf8e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 11 Nov 2016 18:19:29 -0500 Subject: [PATCH 06/11] add adatom and vacancy examples for AGNI pair style --- examples/USER/misc/agni/Al_prb.agni | 1019 +++++++++++++++++ examples/USER/misc/agni/adatom.data | 197 ++++ examples/USER/misc/agni/in.adatom | 23 + examples/USER/misc/agni/in.vacancy | 23 + .../USER/misc/agni/log.9Nov16.adatom.g++.1 | 82 ++ .../USER/misc/agni/log.9Nov16.adatom.g++.4 | 82 ++ .../USER/misc/agni/log.9Nov16.vacancy.g++.1 | 82 ++ .../USER/misc/agni/log.9Nov16.vacancy.g++.4 | 82 ++ examples/USER/misc/agni/vacancy.data | 46 + 9 files changed, 1636 insertions(+) create mode 100644 examples/USER/misc/agni/Al_prb.agni create mode 100644 examples/USER/misc/agni/adatom.data create mode 100644 examples/USER/misc/agni/in.adatom create mode 100644 examples/USER/misc/agni/in.vacancy create mode 100644 examples/USER/misc/agni/log.9Nov16.adatom.g++.1 create mode 100644 examples/USER/misc/agni/log.9Nov16.adatom.g++.4 create mode 100644 examples/USER/misc/agni/log.9Nov16.vacancy.g++.1 create mode 100644 examples/USER/misc/agni/log.9Nov16.vacancy.g++.4 create mode 100644 examples/USER/misc/agni/vacancy.data diff --git a/examples/USER/misc/agni/Al_prb.agni b/examples/USER/misc/agni/Al_prb.agni new file mode 100644 index 0000000000..a191b22220 --- /dev/null +++ b/examples/USER/misc/agni/Al_prb.agni @@ -0,0 +1,1019 @@ +# DATE: 2016-11-11 CONTRIBUTOR: Venkatesh Botu CITATION: Botu, V. and Ramprasad, R., Phys. Rev. B, 92, 094306 (2015) +# This potential file is parameterized for metal units + +generation 1 +n_elements 1 + +element Al + +interaction Al +Rc 8.0 +Rs 0.0 +neighbors 500 +eta 0.0036 0.0357 0.0715 0.1251 0.2144 0.3573 0.7147 1.4294 +sigma 7.54312006335 +lambda 1e-08 +b -116.143708049 +n_train 1000 +endVar + +0.000000000000000000e+00 2.819999999999999937e-02 4.599999999999999922e-02 4.839999999999999858e-02 4.259999999999999898e-02 2.900000000000000147e-02 1.370000000000000037e-02 1.580000000000000024e-03 1.189999999999999957e-05 0.000000000000000000e+00 2.926153611883024685e+06 +1.000000000000000000e+00 6.569999999999999452e-02 8.820000000000000062e-02 1.010000000000000064e-01 1.010000000000000064e-01 7.950000000000000122e-02 4.120000000000000051e-02 4.519999999999999712e-03 2.850000000000000157e-05 0.000000000000000000e+00 -2.067059602323263418e+06 +2.000000000000000000e+00 4.959999999999999964e+00 2.669999999999999929e+00 1.510000000000000009e+00 7.479999999999999982e-01 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21.9897989234 +139 1 1.42678673058 14.0038469506 21.9897989234 +140 1 4.28036019174 14.0038469506 21.9897989234 +141 1 7.1339336529 14.0038469506 21.9897989234 +142 1 9.98750711406 14.0038469506 21.9897989234 +143 1 12.8410805752 14.0038469506 21.9897989234 +144 1 15.6946540364 14.0038469506 21.9897989234 +145 1 0.0 0.0 24.3197318979 +146 1 2.85357346116 0.0 24.3197318979 +147 1 5.70714692232 0.0 24.3197318979 +148 1 8.56072038348 0.0 24.3197318979 +149 1 11.4142938446 0.0 24.3197318979 +150 1 14.2678673058 0.0 24.3197318979 +151 1 1.42678673058 2.47126710893 24.3197318979 +152 1 4.28036019174 2.47126710893 24.3197318979 +153 1 7.1339336529 2.47126710893 24.3197318979 +154 1 9.98750711406 2.47126710893 24.3197318979 +155 1 12.8410805752 2.47126710893 24.3197318979 +156 1 15.6946540364 2.47126710893 24.3197318979 +157 1 0.0 4.94253421786 24.3197318979 +158 1 2.85357346116 4.94253421786 24.3197318979 +159 1 5.70714692232 4.94253421786 24.3197318979 +160 1 8.56072038348 4.94253421786 24.3197318979 +161 1 11.4142938446 4.94253421786 24.3197318979 +162 1 14.2678673058 4.94253421786 24.3197318979 +163 1 1.42678673058 7.41380132679 24.3197318979 +164 1 4.28036019174 7.41380132679 24.3197318979 +165 1 7.1339336529 7.41380132679 24.3197318979 +166 1 9.98750711406 7.41380132679 24.3197318979 +167 1 12.8410805752 7.41380132679 24.3197318979 +168 1 15.6946540364 7.41380132679 24.3197318979 +169 1 0.0 9.88506843572 24.3197318979 +170 1 2.85357346116 9.88506843572 24.3197318979 +171 1 5.70714692232 9.88506843572 24.3197318979 +172 1 8.56072038348 9.88506843572 24.3197318979 +173 1 11.4142938446 9.88506843572 24.3197318979 +174 1 14.2678673058 9.88506843572 24.3197318979 +175 1 1.42678673058 12.3563355446 24.3197318979 +176 1 4.28036019174 12.3563355446 24.3197318979 +177 1 7.1339336529 12.3563355446 24.3197318979 +178 1 9.98750711406 12.3563355446 24.3197318979 +179 1 12.8410805752 12.3563355446 24.3197318979 +180 1 15.6946540364 12.3563355446 24.3197318979 +181 1 7.1339336529 4.11877851488 26.7197318979 + diff --git a/examples/USER/misc/agni/in.adatom b/examples/USER/misc/agni/in.adatom new file mode 100644 index 0000000000..b39b104deb --- /dev/null +++ b/examples/USER/misc/agni/in.adatom @@ -0,0 +1,23 @@ + +processors * * 1 +units metal +boundary p p f +read_data adatom.data + +pair_style agni +pair_coeff * * Al_prb.agni Al + +neighbor 0.3 bin +neigh_modify delay 2 check yes + +timestep 0.0005 +velocity all create 500 12345 +fix 1 all nvt temp 250 250 0.2 +fix 5 all momentum 1 linear 1 1 1 + +thermo 100 +thermo_style custom step ke temp + +# dump MyDump all custom 250 dump.atoms id type x y z vx vy vz fx fy fz + +run 1000 diff --git a/examples/USER/misc/agni/in.vacancy b/examples/USER/misc/agni/in.vacancy new file mode 100644 index 0000000000..94226b0e9a --- /dev/null +++ b/examples/USER/misc/agni/in.vacancy @@ -0,0 +1,23 @@ + +units metal +boundary p p p +read_data vacancy.data + +pair_style agni +pair_coeff * * Al_prb.agni Al +neighbor 0.3 bin +neigh_modify delay 2 check yes + + +timestep 0.0005 +velocity all create 1000 12345 +fix 1 all nvt temp 900 900 200 +fix 5 all momentum 1 linear 1 1 1 + + +thermo 100 +thermo_style custom step ke etotal temp + +# dump MyDump all custom 250 dump.atoms id type x y z vx vy vz fx fy fz + +run 1000 diff --git a/examples/USER/misc/agni/log.9Nov16.adatom.g++.1 b/examples/USER/misc/agni/log.9Nov16.adatom.g++.1 new file mode 100644 index 0000000000..1b39652b41 --- /dev/null +++ b/examples/USER/misc/agni/log.9Nov16.adatom.g++.1 @@ -0,0 +1,82 @@ +LAMMPS (9 Nov 2016) + using 1 OpenMP thread(s) per MPI task + +processors * * 1 +units metal +boundary p p f +read_data adatom.data + orthogonal box = (0 0 0) to (17.1214 14.8276 39.3197) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 181 atoms + +pair_style agni +pair_coeff * * Al_prb.agni Al +Reading potential file Al_prb.agni with DATE: 2016-11-11 + +neighbor 0.3 bin +neigh_modify delay 2 check yes + +timestep 0.0005 +velocity all create 500 12345 +fix 1 all nvt temp 250 250 0.2 +fix 5 all momentum 1 linear 1 1 1 + +thermo 100 +thermo_style custom step ke temp + +# dump MyDump all custom 250 dump.atoms id type x y z vx vy vz fx fy fz + +run 1000 +Neighbor list info ... + 1 neighbor list requests + update every 1 steps, delay 2 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 8.3 + ghost atom cutoff = 8.3 + binsize = 4.15 -> bins = 5 4 10 +Memory usage per processor = 2.37049 Mbytes +Step KinEng Temp + 0 11.633413 500 + 100 4.049974 174.06646 + 200 5.8983472 253.50889 + 300 5.3667309 230.66021 + 400 4.9343935 212.0785 + 500 5.4054496 232.32432 + 600 6.1779127 265.52452 + 700 6.3749266 273.9921 + 800 6.0701481 260.89283 + 900 6.4582394 277.57286 + 1000 6.4047444 275.27366 +Loop time of 20.8273 on 1 procs for 1000 steps with 181 atoms + +Performance: 2.074 ns/day, 11.571 hours/ns, 48.014 timesteps/s +100.0% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 20.79 | 20.79 | 20.79 | 0.0 | 99.82 +Neigh | 0.022742 | 0.022742 | 0.022742 | 0.0 | 0.11 +Comm | 0.0040836 | 0.0040836 | 0.0040836 | 0.0 | 0.02 +Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.00 +Modify | 0.0089345 | 0.0089345 | 0.0089345 | 0.0 | 0.04 +Other | | 0.001819 | | | 0.01 + +Nlocal: 181 ave 181 max 181 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 562 ave 562 max 562 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 18810 ave 18810 max 18810 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 18810 +Ave neighs/atom = 103.923 +Neighbor list builds = 33 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:20 diff --git a/examples/USER/misc/agni/log.9Nov16.adatom.g++.4 b/examples/USER/misc/agni/log.9Nov16.adatom.g++.4 new file mode 100644 index 0000000000..132e6468e2 --- /dev/null +++ b/examples/USER/misc/agni/log.9Nov16.adatom.g++.4 @@ -0,0 +1,82 @@ +LAMMPS (9 Nov 2016) + using 1 OpenMP thread(s) per MPI task + +processors * * 1 +units metal +boundary p p f +read_data adatom.data + orthogonal box = (0 0 0) to (17.1214 14.8276 39.3197) + 2 by 2 by 1 MPI processor grid + reading atoms ... + 181 atoms + +pair_style agni +pair_coeff * * Al_prb.agni Al +Reading potential file Al_prb.agni with DATE: 2016-11-11 + +neighbor 0.3 bin +neigh_modify delay 2 check yes + +timestep 0.0005 +velocity all create 500 12345 +fix 1 all nvt temp 250 250 0.2 +fix 5 all momentum 1 linear 1 1 1 + +thermo 100 +thermo_style custom step ke temp + +# dump MyDump all custom 250 dump.atoms id type x y z vx vy vz fx fy fz + +run 1000 +Neighbor list info ... + 1 neighbor list requests + update every 1 steps, delay 2 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 8.3 + ghost atom cutoff = 8.3 + binsize = 4.15 -> bins = 5 4 10 +Memory usage per processor = 2.48695 Mbytes +Step KinEng Temp + 0 11.633413 500 + 100 4.049974 174.06646 + 200 5.8983472 253.50889 + 300 5.3667309 230.66021 + 400 4.9343935 212.0785 + 500 5.4054496 232.32432 + 600 6.1779127 265.52451 + 700 6.3749266 273.9921 + 800 6.0701481 260.89283 + 900 6.4582394 277.57286 + 1000 6.4047444 275.27366 +Loop time of 5.96868 on 4 procs for 1000 steps with 181 atoms + +Performance: 7.238 ns/day, 3.316 hours/ns, 167.541 timesteps/s +99.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 5.4176 | 5.4602 | 5.5505 | 2.3 | 91.48 +Neigh | 0.0056074 | 0.0060464 | 0.0062635 | 0.3 | 0.10 +Comm | 0.39544 | 0.48696 | 0.53111 | 7.9 | 8.16 +Output | 0.0001545 | 0.00015736 | 0.0001595 | 0.0 | 0.00 +Modify | 0.010492 | 0.011565 | 0.012588 | 0.9 | 0.19 +Other | | 0.003794 | | | 0.06 + +Nlocal: 45.25 ave 47 max 42 min +Histogram: 1 0 0 0 0 0 0 0 2 1 +Nghost: 374.75 ave 380 max 373 min +Histogram: 3 0 0 0 0 0 0 0 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 4702.5 ave 4868 max 4389 min +Histogram: 1 0 0 0 0 0 0 1 1 1 + +Total # of neighbors = 18810 +Ave neighs/atom = 103.923 +Neighbor list builds = 33 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:05 diff --git a/examples/USER/misc/agni/log.9Nov16.vacancy.g++.1 b/examples/USER/misc/agni/log.9Nov16.vacancy.g++.1 new file mode 100644 index 0000000000..07912609ba --- /dev/null +++ b/examples/USER/misc/agni/log.9Nov16.vacancy.g++.1 @@ -0,0 +1,82 @@ +LAMMPS (9 Nov 2016) + using 1 OpenMP thread(s) per MPI task + +units metal +boundary p p p +read_data vac.data + orthogonal box = (0 0 0) to (8.07113 8.07113 8.07113) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 31 atoms + +pair_style agni +pair_coeff * * Al_prb.agni Al +Reading potential file Al_prb.agni with DATE: 2016-11-11 +neighbor 0.3 bin +neigh_modify delay 2 check yes + + +timestep 0.0005 +velocity all create 1000 12345 +fix 1 all nvt temp 900 900 200 +fix 5 all momentum 1 linear 1 1 1 + + +thermo 100 +thermo_style custom step ke etotal temp + +# dump MyDump all custom 250 dump.atoms id type x y z vx vy vz fx fy fz + +run 1000 +Neighbor list info ... + 1 neighbor list requests + update every 1 steps, delay 2 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 8.3 + ghost atom cutoff = 8.3 + binsize = 4.15 -> bins = 2 2 2 +Memory usage per processor = 2.40842 Mbytes +Step KinEng TotEng Temp + 0 3.8778043 3.8778043 1000 + 100 2.8126642 2.8126642 725.32391 + 200 3.7110413 3.7110413 956.9955 + 300 3.2361084 3.2361084 834.52081 + 400 3.4625769 3.4625769 892.92201 + 500 3.4563307 3.4563307 891.31126 + 600 2.8486344 2.8486344 734.59982 + 700 3.1183057 3.1183057 804.14208 + 800 2.9164818 2.9164818 752.09618 + 900 3.464416 3.464416 893.39629 + 1000 3.5954546 3.5954546 927.18825 +Loop time of 3.86777 on 1 procs for 1000 steps with 31 atoms + +Performance: 11.169 ns/day, 2.149 hours/ns, 258.547 timesteps/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 3.8463 | 3.8463 | 3.8463 | 0.0 | 99.44 +Neigh | 0.011294 | 0.011294 | 0.011294 | 0.0 | 0.29 +Comm | 0.0057271 | 0.0057271 | 0.0057271 | 0.0 | 0.15 +Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.00 +Modify | 0.0029459 | 0.0029459 | 0.0029459 | 0.0 | 0.08 +Other | | 0.001395 | | | 0.04 + +Nlocal: 31 ave 31 max 31 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 878 ave 878 max 878 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 4334 ave 4334 max 4334 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 4334 +Ave neighs/atom = 139.806 +Neighbor list builds = 51 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:03 diff --git a/examples/USER/misc/agni/log.9Nov16.vacancy.g++.4 b/examples/USER/misc/agni/log.9Nov16.vacancy.g++.4 new file mode 100644 index 0000000000..82bd4467bc --- /dev/null +++ b/examples/USER/misc/agni/log.9Nov16.vacancy.g++.4 @@ -0,0 +1,82 @@ +LAMMPS (9 Nov 2016) + using 1 OpenMP thread(s) per MPI task + +units metal +boundary p p p +read_data vac.data + orthogonal box = (0 0 0) to (8.07113 8.07113 8.07113) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 31 atoms + +pair_style agni +pair_coeff * * Al_prb.agni Al +Reading potential file Al_prb.agni with DATE: 2016-11-11 +neighbor 0.3 bin +neigh_modify delay 2 check yes + + +timestep 0.0005 +velocity all create 1000 12345 +fix 1 all nvt temp 900 900 200 +fix 5 all momentum 1 linear 1 1 1 + + +thermo 100 +thermo_style custom step ke etotal temp + +# dump MyDump all custom 250 dump.atoms id type x y z vx vy vz fx fy fz + +run 1000 +Neighbor list info ... + 1 neighbor list requests + update every 1 steps, delay 2 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 8.3 + ghost atom cutoff = 8.3 + binsize = 4.15 -> bins = 2 2 2 +Memory usage per processor = 2.3974 Mbytes +Step KinEng TotEng Temp + 0 3.8778044 3.8778044 1000 + 100 2.8126642 2.8126642 725.32391 + 200 3.7110413 3.7110413 956.99549 + 300 3.2361084 3.2361084 834.52081 + 400 3.4625769 3.4625769 892.92201 + 500 3.4563307 3.4563307 891.31126 + 600 2.8486343 2.8486343 734.59981 + 700 3.1183057 3.1183057 804.14208 + 800 2.9164819 2.9164819 752.09618 + 900 3.4644161 3.4644161 893.39631 + 1000 3.5954546 3.5954546 927.18824 +Loop time of 1.11007 on 4 procs for 1000 steps with 31 atoms + +Performance: 38.916 ns/day, 0.617 hours/ns, 900.843 timesteps/s +99.8% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.906 | 0.99469 | 1.0291 | 5.1 | 89.61 +Neigh | 0.0026186 | 0.0027665 | 0.0028622 | 0.2 | 0.25 +Comm | 0.066125 | 0.10079 | 0.1896 | 16.2 | 9.08 +Output | 0.00012875 | 0.00014615 | 0.00018787 | 0.2 | 0.01 +Modify | 0.0080338 | 0.0083079 | 0.00861 | 0.2 | 0.75 +Other | | 0.003372 | | | 0.30 + +Nlocal: 7.75 ave 8 max 7 min +Histogram: 1 0 0 0 0 0 0 0 0 3 +Nghost: 623.5 ave 630 max 616 min +Histogram: 1 0 0 0 0 2 0 0 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 1083.5 ave 1131 max 988 min +Histogram: 1 0 0 0 0 0 0 1 1 1 + +Total # of neighbors = 4334 +Ave neighs/atom = 139.806 +Neighbor list builds = 51 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:01 diff --git a/examples/USER/misc/agni/vacancy.data b/examples/USER/misc/agni/vacancy.data new file mode 100644 index 0000000000..82b096d725 --- /dev/null +++ b/examples/USER/misc/agni/vacancy.data @@ -0,0 +1,46 @@ +Data File created from VASP POSCAR + +31 atoms +1 atom types + +0 8.071125 xlo xhi +0 8.071125 ylo yhi +0 8.071125 zlo zhi + +Masses + +1 26.9815 + +Atoms + +1 1 8.05711986217 3.20498589607 7.09652861184 +2 1 8.05262255028 3.62006786258 3.16719841667 +3 1 2.08891866821 1.38430927213 3.14852514324 +4 1 4.25446836692 3.27689661974 3.35678388118 +5 1 7.92524269451 7.20500664579 3.03232792051 +6 1 6.04056771113 7.24499020906 1.11223380379 +7 1 2.32585852889 5.29910389395 7.31500292009 +8 1 2.09613190567 1.27658214906 7.44277603054 +9 1 3.96852985867 7.2805082905 3.37568009522 +10 1 0.0773420461671 1.29964047903 5.27451616984 +11 1 7.96501442334 1.24471347504 1.17853896176 +12 1 2.13035246804 5.36148411996 3.3817805118 +13 1 2.06211525033 7.25482811482 1.52039033766 +14 1 3.99735704234 7.4099829467 7.05753768668 +15 1 3.84113228596 5.1855444403 1.41642147402 +16 1 0.231862769544 5.38528175164 5.51171817022 +17 1 0.12718452785 5.35814065671 1.11669573581 +18 1 8.05303937039 7.38861123542 7.41398359808 +19 1 1.88506066609 3.17578974033 1.20929473631 +20 1 4.33739926831 1.37976783613 5.28141762358 +21 1 2.23200994743 3.12419127088 5.36881641316 +22 1 6.22871004896 1.34968648416 7.24032447626 +23 1 6.08380394159 1.16222146146 3.30535465675 +24 1 6.16629028099 5.22806528503 3.7675179617 +25 1 4.30194966153 1.14526017671 1.45054175732 +26 1 6.24221620153 5.05377575942 7.17573714759 +27 1 3.92820642281 2.9627641757 7.71515743722 +28 1 4.33686872315 4.73096617728 5.57649231331 +29 1 6.05033104136 3.51389714904 1.34127903322 +30 1 6.27311587476 7.19257797516 5.46814369382 +31 1 1.81274009101 7.47392095028 5.35484578074 From 22fc92f9d87d81c70770492950d13907917ca0ba Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 11 Nov 2016 18:32:55 -0500 Subject: [PATCH 07/11] use special ev_tally() function suitable for this kind of force compute --- src/USER-MISC/pair_agni.cpp | 14 +++++++++++--- 1 file changed, 11 insertions(+), 3 deletions(-) diff --git a/src/USER-MISC/pair_agni.cpp b/src/USER-MISC/pair_agni.cpp index a3942579df..82619dfa9a 100644 --- a/src/USER-MISC/pair_agni.cpp +++ b/src/USER-MISC/pair_agni.cpp @@ -82,6 +82,8 @@ PairAGNI::PairAGNI(LAMMPS *lmp) : Pair(lmp) one_coeff = 1; manybody_flag = 1; + no_virial_fdotr_compute = 1; + nelements = 0; elements = NULL; elem2param = NULL; @@ -203,9 +205,15 @@ void PairAGNI::compute(int eflag, int vflag) fytmp += iparam.alpha[j]*exp(ky*e); fztmp += iparam.alpha[j]*exp(kz*e); } - f[i][0] += fxtmp + iparam.b; - f[i][1] += fytmp + iparam.b; - f[i][2] += fztmp + iparam.b; + fxtmp += iparam.b; + fytmp += iparam.b; + fztmp += iparam.b; + f[i][0] += fxtmp; + f[i][1] += fytmp; + f[i][2] += fztmp; + + if (evflag) ev_tally_xyz_full(i,0.0,0.0,fxtmp,fytmp,fztmp,delx,dely,delz); + delete [] V; } From 5685131fe23379d029f5f83226f925ea9c1f4cec Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 11 Nov 2016 19:08:01 -0500 Subject: [PATCH 08/11] add USER-OMP version of pair style agni --- src/USER-OMP/pair_agni_omp.cpp | 171 +++++++++++++++++++++++++++++++++ src/USER-OMP/pair_agni_omp.h | 48 +++++++++ src/USER-OMP/thr_omp.cpp | 31 ++++++ src/USER-OMP/thr_omp.h | 3 + 4 files changed, 253 insertions(+) create mode 100644 src/USER-OMP/pair_agni_omp.cpp create mode 100644 src/USER-OMP/pair_agni_omp.h diff --git a/src/USER-OMP/pair_agni_omp.cpp b/src/USER-OMP/pair_agni_omp.cpp new file mode 100644 index 0000000000..421d47011a --- /dev/null +++ b/src/USER-OMP/pair_agni_omp.cpp @@ -0,0 +1,171 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + This software is distributed under the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Axel Kohlmeyer (Temple U) +------------------------------------------------------------------------- */ + +#include +#include +#include "pair_agni_omp.h" +#include "atom.h" +#include "comm.h" +#include "force.h" +#include "memory.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "math_special.h" +#include "math_const.h" + +#include "suffix.h" +using namespace LAMMPS_NS; +using namespace MathSpecial; + +/* ---------------------------------------------------------------------- */ + +PairAGNIOMP::PairAGNIOMP(LAMMPS *lmp) : + PairAGNI(lmp), ThrOMP(lmp, THR_PAIR) +{ + suffix_flag |= Suffix::OMP; + respa_enable = 0; +} + +/* ---------------------------------------------------------------------- */ + +void PairAGNIOMP::compute(int eflag, int vflag) +{ + if (eflag || vflag) { + ev_setup(eflag,vflag); + } else evflag = vflag_fdotr = 0; + + const int nall = atom->nlocal + atom->nghost; + const int nthreads = comm->nthreads; + const int inum = list->inum; + +#if defined(_OPENMP) +#pragma omp parallel default(none) shared(eflag,vflag) +#endif + { + int ifrom, ito, tid; + + loop_setup_thr(ifrom, ito, tid, inum, nthreads); + ThrData *thr = fix->get_thr(tid); + thr->timer(Timer::START); + ev_setup_thr(eflag, vflag, nall, eatom, vatom, thr); + + if (evflag) eval<1>(ifrom, ito, thr); + else eval<0>(ifrom, ito, thr); + + thr->timer(Timer::PAIR); + reduce_thr(this, eflag, vflag, thr); + } // end of omp parallel region +} + +template +void PairAGNIOMP::eval(int iifrom, int iito, ThrData * const thr) +{ + int i,j,k,ii,jj,itype,jnum; + double xtmp,ytmp,ztmp,delx,dely,delz; + double rsq; + int *ilist,*jlist,*numneigh,**firstneigh; + + const dbl3_t * _noalias const x = (dbl3_t *) atom->x[0]; + dbl3_t * _noalias const f = (dbl3_t *) thr->get_f()[0]; + const int * _noalias const type = atom->type; + + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + double fxtmp,fytmp,fztmp; + dbl3_t *V; + + // loop over full neighbor list of my atoms + + for (ii = iifrom; ii < iito; ++ii) { + + i = ilist[ii]; + itype = map[type[i]]; + xtmp = x[i].x; + ytmp = x[i].y; + ztmp = x[i].z; + fxtmp = fytmp = fztmp = 0.0; + + const Param &iparam = params[elem2param[itype]]; + V = new dbl3_t[iparam.numeta]; + memset(V,0,iparam.numeta *sizeof(dbl3_t)); + + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + + delx = xtmp - x[j].x; + dely = ytmp - x[j].y; + delz = ztmp - x[j].z; + rsq = delx*delx + dely*dely + delz*delz; + + if ((rsq > 0.0) && (rsq < iparam.cutsq)) { + const double r = sqrt(rsq); + const double cF = 0.5*(cos((MathConst::MY_PI*r)/iparam.cut)+1.0); + const double wX = cF*delx/r; + const double wY = cF*dely/r; + const double wZ = cF*delz/r; + + for (k = 0; k < iparam.numeta; ++k) { + const double e = exp(-(iparam.eta[k]*rsq)); + V[k].x += wX*e; + V[k].y += wY*e; + V[k].z += wZ*e; + } + } + } + + for (j = 0; j < iparam.numtrain; ++j) { + double kx = 0.0; + double ky = 0.0; + double kz = 0.0; + + for(int k = 0; k < iparam.numeta; ++k) { + const double xu = iparam.xU[k][j]; + kx += square(V[k].x - xu); + ky += square(V[k].y - xu); + kz += square(V[k].z - xu); + } + const double e = -0.5/(square(iparam.sigma)); + fxtmp += iparam.alpha[j]*exp(kx*e); + fytmp += iparam.alpha[j]*exp(ky*e); + fztmp += iparam.alpha[j]*exp(kz*e); + } + fxtmp += iparam.b; + fytmp += iparam.b; + fztmp += iparam.b; + f[i].x += fxtmp; + f[i].y += fytmp; + f[i].z += fztmp; + + if (EVFLAG) ev_tally_xyz_full_thr(this,i,0.0,0.0, + fxtmp,fytmp,fztmp, + delx,dely,delz,thr); + delete [] V; + } +} + +/* ---------------------------------------------------------------------- */ + +double PairAGNIOMP::memory_usage() +{ + double bytes = memory_usage_thr(); + bytes += PairAGNI::memory_usage(); + + return bytes; +} diff --git a/src/USER-OMP/pair_agni_omp.h b/src/USER-OMP/pair_agni_omp.h new file mode 100644 index 0000000000..64469fe141 --- /dev/null +++ b/src/USER-OMP/pair_agni_omp.h @@ -0,0 +1,48 @@ +/* -*- 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. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Axel Kohlmeyer (Temple U) +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(agni/omp,PairAGNIOMP) + +#else + +#ifndef LMP_PAIR_AGNI_OMP_H +#define LMP_PAIR_AGNI_OMP_H + +#include "pair_agni.h" +#include "thr_omp.h" + +namespace LAMMPS_NS { + +class PairAGNIOMP : public PairAGNI, public ThrOMP { + + public: + PairAGNIOMP(class LAMMPS *); + + virtual void compute(int, int); + virtual double memory_usage(); + + private: + template + void eval(int ifrom, int ito, ThrData * const thr); +}; + +} + +#endif +#endif diff --git a/src/USER-OMP/thr_omp.cpp b/src/USER-OMP/thr_omp.cpp index 7e03cdff97..1aba7290a2 100644 --- a/src/USER-OMP/thr_omp.cpp +++ b/src/USER-OMP/thr_omp.cpp @@ -557,6 +557,37 @@ void ThrOMP::ev_tally_xyz_thr(Pair * const pair, const int i, const int j, } } + +/* ---------------------------------------------------------------------- + tally eng_vdwl and virial into global and per-atom accumulators + for virial, have delx,dely,delz and fx,fy,fz + called when using full neighbor lists +------------------------------------------------------------------------- */ + +void ThrOMP::ev_tally_xyz_full_thr(Pair * const pair, const int i, + const double evdwl, const double ecoul, + const double fx, const double fy, + const double fz, const double delx, + const double dely, const double delz, + ThrData * const thr) +{ + + if (pair->eflag_either) + e_tally_thr(pair,i,i,i+1,0,0.5*evdwl,ecoul,thr); + + if (pair->vflag_either) { + double v[6]; + v[0] = 0.5*delx*fx; + v[1] = 0.5*dely*fy; + v[2] = 0.5*delz*fz; + v[3] = 0.5*delx*fy; + v[4] = 0.5*delx*fz; + v[5] = 0.5*dely*fz; + + v_tally_thr(pair,i,i,i+1,0,v,thr); + } +} + /* ---------------------------------------------------------------------- tally eng_vdwl and virial into global and per-atom accumulators called by SW and hbond potentials, newton_pair is always on diff --git a/src/USER-OMP/thr_omp.h b/src/USER-OMP/thr_omp.h index c5c6094ee6..0821f8cea0 100644 --- a/src/USER-OMP/thr_omp.h +++ b/src/USER-OMP/thr_omp.h @@ -118,6 +118,9 @@ class ThrOMP { const int, const double, const double, const double, const double, const double, const double, const double, const double, ThrData * const); + void ev_tally_xyz_full_thr(Pair * const, const int, const double, const double, + const double, const double, const double, + const double, const double, const double, ThrData * const); void ev_tally3_thr(Pair * const, const int, const int, const int, const double, const double, const double * const, const double * const, const double * const, const double * const, ThrData * const); From d0124eac95e1b649f09b223d20ca543044ae909a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 12 Nov 2016 08:36:27 -0500 Subject: [PATCH 09/11] optimized data access and using approximate exponential for USER-OMP version --- src/USER-MISC/pair_agni.cpp | 39 ++++---- src/USER-OMP/pair_agni_omp.cpp | 160 +++++++++++++++++++++++++++++---- 2 files changed, 164 insertions(+), 35 deletions(-) diff --git a/src/USER-MISC/pair_agni.cpp b/src/USER-MISC/pair_agni.cpp index 82619dfa9a..888f73455a 100644 --- a/src/USER-MISC/pair_agni.cpp +++ b/src/USER-MISC/pair_agni.cpp @@ -66,11 +66,6 @@ static const char cite_pair_agni[] = #define MAXLINE 10240 #define MAXWORD 40 -struct _3vec { - double x,y,z; -}; -typedef struct _3vec _3vec_t; - /* ---------------------------------------------------------------------- */ PairAGNI::PairAGNI(LAMMPS *lmp) : Pair(lmp) @@ -145,7 +140,7 @@ void PairAGNI::compute(int eflag, int vflag) firstneigh = list->firstneigh; double fxtmp,fytmp,fztmp; - _3vec_t *V; + double *Vx, *Vy, *Vz; // loop over full neighbor list of my atoms @@ -158,8 +153,12 @@ void PairAGNI::compute(int eflag, int vflag) fxtmp = fytmp = fztmp = 0.0; const Param &iparam = params[elem2param[itype]]; - V = new _3vec_t[iparam.numeta]; - memset(V,0,iparam.numeta *sizeof(_3vec_t)); + Vx = new double[iparam.numeta]; + Vy = new double[iparam.numeta]; + Vz = new double[iparam.numeta]; + memset(Vx,0,iparam.numeta*sizeof(double)); + memset(Vy,0,iparam.numeta*sizeof(double)); + memset(Vz,0,iparam.numeta*sizeof(double)); jlist = firstneigh[i]; jnum = numneigh[i]; @@ -179,12 +178,12 @@ void PairAGNI::compute(int eflag, int vflag) const double wX = cF*delx/r; const double wY = cF*dely/r; const double wZ = cF*delz/r; - + for (k = 0; k < iparam.numeta; ++k) { const double e = exp(-(iparam.eta[k]*rsq)); - V[k].x += wX*e; - V[k].y += wY*e; - V[k].z += wZ*e; + Vx[k] += wX*e; + Vy[k] += wY*e; + Vz[k] += wZ*e; } } } @@ -192,13 +191,13 @@ void PairAGNI::compute(int eflag, int vflag) for (j = 0; j < iparam.numtrain; ++j) { double kx = 0.0; double ky = 0.0; - double kz = 0.0; + double kz = 0.0; for(int k = 0; k < iparam.numeta; ++k) { const double xu = iparam.xU[k][j]; - kx += square(V[k].x - xu); - ky += square(V[k].y - xu); - kz += square(V[k].z - xu); + kx += square(Vx[k] - xu); + ky += square(Vy[k] - xu); + kz += square(Vz[k] - xu); } const double e = -0.5/(square(iparam.sigma)); fxtmp += iparam.alpha[j]*exp(kx*e); @@ -214,7 +213,9 @@ void PairAGNI::compute(int eflag, int vflag) if (evflag) ev_tally_xyz_full(i,0.0,0.0,fxtmp,fytmp,fztmp,delx,dely,delz); - delete [] V; + delete [] Vx; + delete [] Vy; + delete [] Vz; } if (vflag_fdotr) virial_fdotr_compute(); @@ -428,7 +429,7 @@ void PairAGNI::read_file(char *file) params[curparam].xU = new double*[numeta]; for (i = 0; i < numeta; ++i) params[curparam].xU[i] = new double[numtrain]; - + wantdata = curparam; curparam = -1; } else if ((curparam >=0) && (nwords == 2) && (strcmp(words[0],"Rc") == 0)) { @@ -457,7 +458,7 @@ void PairAGNI::read_file(char *file) } params[wantdata].yU[n] = atof(words[params[wantdata].numeta+1]); params[wantdata].alpha[n] = atof(words[params[wantdata].numeta+2]); - + } else { if (comm->me == 0) error->warning(FLERR,"Ignoring unknown content in AGNI potential file."); diff --git a/src/USER-OMP/pair_agni_omp.cpp b/src/USER-OMP/pair_agni_omp.cpp index 421d47011a..20bb3987bd 100644 --- a/src/USER-OMP/pair_agni_omp.cpp +++ b/src/USER-OMP/pair_agni_omp.cpp @@ -14,6 +14,7 @@ #include #include +#include #include "pair_agni_omp.h" #include "atom.h" #include "comm.h" @@ -28,6 +29,127 @@ using namespace LAMMPS_NS; using namespace MathSpecial; +/* + Copyright (c) 2012,2013 Axel Kohlmeyer + All rights reserved. + + Redistribution and use in source and binary forms, with or without + modification, are permitted provided that the following conditions + are met: + + * Redistributions of source code must retain the above copyright + notice, this list of conditions and the following disclaimer. + * Redistributions in binary form must reproduce the above copyright + notice, this list of conditions and the following disclaimer in the + documentation and/or other materials provided with the distribution. + * Neither the name of the nor the + names of its contributors may be used to endorse or promote products + derived from this software without specific prior written permission. + +THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" +AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE +ARE DISCLAIMED. IN NO EVENT SHALL BE LIABLE FOR ANY +DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES +(INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; +LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND +ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT +(INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF +THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +*/ + +/* faster versions of 2**x, e**x, and 10**x in single and double precision. + * + * Based on the Cephes math library 2.8 + */ + +/* internal definitions for the fastermath library */ + +/* IEEE 754 double precision floating point data manipulation */ +typedef union +{ + double f; + uint64_t u; + struct {int32_t i0,i1;}; +} udi_t; +#define FM_DOUBLE_BIAS 1023 +#define FM_DOUBLE_EMASK 2146435072 +#define FM_DOUBLE_MBITS 20 +#define FM_DOUBLE_MMASK 1048575 +#define FM_DOUBLE_EZERO 1072693248 + +/* generate 2**num in floating point by bitshifting */ +#define FM_DOUBLE_INIT_EXP(var,num) \ + var.i0 = 0; \ + var.i1 = (((int) num) + FM_DOUBLE_BIAS) << 20 + +/* double precision constants */ +#define FM_DOUBLE_LOG2OFE 1.4426950408889634074 +#define FM_DOUBLE_LOGEOF2 6.9314718055994530942e-1 +#define FM_DOUBLE_LOG2OF10 3.32192809488736234789 +#define FM_DOUBLE_LOG10OF2 3.0102999566398119521e-1 +#define FM_DOUBLE_LOG10OFE 4.3429448190325182765e-1 +#define FM_DOUBLE_SQRT2 1.41421356237309504880 +#define FM_DOUBLE_SQRTH 0.70710678118654752440 + +/* optimizer friendly implementation of exp2(x). + * + * strategy: + * + * split argument into an integer part and a fraction: + * ipart = floor(x+0.5); + * fpart = x - ipart; + * + * compute exp2(ipart) from setting the ieee754 exponent + * compute exp2(fpart) using a pade' approximation for x in [-0.5;0.5[ + * + * the result becomes: exp2(x) = exp2(ipart) * exp2(fpart) + */ + +static const double fm_exp2_q[] = { +/* 1.00000000000000000000e0, */ + 2.33184211722314911771e2, + 4.36821166879210612817e3 +}; +static const double fm_exp2_p[] = { + 2.30933477057345225087e-2, + 2.02020656693165307700e1, + 1.51390680115615096133e3 +}; + +static double fm_exp2(double x) +{ + double ipart, fpart, px, qx; + udi_t epart; + + ipart = floor(x+0.5); + fpart = x - ipart; + FM_DOUBLE_INIT_EXP(epart,ipart); + + x = fpart*fpart; + + px = fm_exp2_p[0]; + px = px*x + fm_exp2_p[1]; + qx = x + fm_exp2_q[0]; + px = px*x + fm_exp2_p[2]; + qx = qx*x + fm_exp2_q[1]; + + px = px * fpart; + + x = 1.0 + 2.0*(px/(qx-px)); + return epart.f*x; +} + +static double fm_exp(double x) +{ +#if defined(__BYTE_ORDER__) +#if __BYTE_ORDER__ == __ORDER_LITTLE_ENDIAN__ + return fm_exp2(FM_DOUBLE_LOG2OFE * (x)); +#endif +#endif + return exp(x); +} + /* ---------------------------------------------------------------------- */ PairAGNIOMP::PairAGNIOMP(LAMMPS *lmp) : @@ -85,7 +207,7 @@ void PairAGNIOMP::eval(int iifrom, int iito, ThrData * const thr) firstneigh = list->firstneigh; double fxtmp,fytmp,fztmp; - dbl3_t *V; + double *Vx, *Vy, *Vz; // loop over full neighbor list of my atoms @@ -99,8 +221,12 @@ void PairAGNIOMP::eval(int iifrom, int iito, ThrData * const thr) fxtmp = fytmp = fztmp = 0.0; const Param &iparam = params[elem2param[itype]]; - V = new dbl3_t[iparam.numeta]; - memset(V,0,iparam.numeta *sizeof(dbl3_t)); + Vx = new double[iparam.numeta]; + Vy = new double[iparam.numeta]; + Vz = new double[iparam.numeta]; + memset(Vx,0,iparam.numeta*sizeof(double)); + memset(Vy,0,iparam.numeta*sizeof(double)); + memset(Vz,0,iparam.numeta*sizeof(double)); jlist = firstneigh[i]; jnum = numneigh[i]; @@ -120,12 +246,12 @@ void PairAGNIOMP::eval(int iifrom, int iito, ThrData * const thr) const double wX = cF*delx/r; const double wY = cF*dely/r; const double wZ = cF*delz/r; - + for (k = 0; k < iparam.numeta; ++k) { - const double e = exp(-(iparam.eta[k]*rsq)); - V[k].x += wX*e; - V[k].y += wY*e; - V[k].z += wZ*e; + const double e = fm_exp(-(iparam.eta[k]*rsq)); + Vx[k] += wX*e; + Vy[k] += wY*e; + Vz[k] += wZ*e; } } } @@ -133,18 +259,18 @@ void PairAGNIOMP::eval(int iifrom, int iito, ThrData * const thr) for (j = 0; j < iparam.numtrain; ++j) { double kx = 0.0; double ky = 0.0; - double kz = 0.0; + double kz = 0.0; for(int k = 0; k < iparam.numeta; ++k) { const double xu = iparam.xU[k][j]; - kx += square(V[k].x - xu); - ky += square(V[k].y - xu); - kz += square(V[k].z - xu); + kx += square(Vx[k] - xu); + ky += square(Vy[k] - xu); + kz += square(Vz[k] - xu); } const double e = -0.5/(square(iparam.sigma)); - fxtmp += iparam.alpha[j]*exp(kx*e); - fytmp += iparam.alpha[j]*exp(ky*e); - fztmp += iparam.alpha[j]*exp(kz*e); + fxtmp += iparam.alpha[j]*fm_exp(kx*e); + fytmp += iparam.alpha[j]*fm_exp(ky*e); + fztmp += iparam.alpha[j]*fm_exp(kz*e); } fxtmp += iparam.b; fytmp += iparam.b; @@ -156,7 +282,9 @@ void PairAGNIOMP::eval(int iifrom, int iito, ThrData * const thr) if (EVFLAG) ev_tally_xyz_full_thr(this,i,0.0,0.0, fxtmp,fytmp,fztmp, delx,dely,delz,thr); - delete [] V; + delete [] Vx; + delete [] Vy; + delete [] Vz; } } From 03b3834fe3b258271196780d3d1b8d50eb873b18 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 12 Nov 2016 09:07:42 -0500 Subject: [PATCH 10/11] add documentation for pair style agni --- doc/src/Eqs/pair_agni.jpg | Bin 0 -> 15178 bytes doc/src/Section_commands.txt | 1 + doc/src/pair_agni.txt | 128 +++++++++++++++++++++++++++++++++++ src/USER-MISC/README | 1 + 4 files changed, 130 insertions(+) create mode 100644 doc/src/Eqs/pair_agni.jpg create mode 100644 doc/src/pair_agni.txt diff --git a/doc/src/Eqs/pair_agni.jpg b/doc/src/Eqs/pair_agni.jpg new file mode 100644 index 0000000000000000000000000000000000000000..e0842225c6769d15fd38205c20cf52d606f29dcd GIT binary patch literal 15178 zcmbVz1y~&2mTff+G%ms2C1`NB5TqeMa8Dq(yF(fY5}d{oLU7j*+#xswch}$$+~x7# zduQIAx%1x4d)43W{#w4S+NVzKv)0Af=+DASEZKrsrUyre&ieCubIT&h~(~#3}|37b!Z2&F`2npl{2GIftxF9et=&=)^dOA)d 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| 5 +++++ doc/src/pairs.txt | 1 + 2 files changed, 6 insertions(+) diff --git a/doc/src/lammps.book b/doc/src/lammps.book index 5803560cd5..937e0d33b7 100644 --- a/doc/src/lammps.book +++ b/doc/src/lammps.book @@ -59,6 +59,7 @@ dump_h5md.html dump_image.html dump_modify.html dump_molfile.html +dump_nc.html echo.html fix.html fix_modify.html @@ -152,6 +153,7 @@ fix_colvars.html fix_controller.html fix_deform.html fix_deposit.html +fix_dpd_energy.html fix_drag.html fix_drude.html fix_drude_transform.html @@ -272,6 +274,7 @@ fix_viscosity.html fix_viscous.html fix_wall.html fix_wall_gran.html +fix_wall_gran_region.html fix_wall_piston.html fix_wall_reflect.html fix_wall_region.html @@ -390,6 +393,7 @@ compute_voronoi_atom.html compute_xrd.html pair_adp.html +pair_agni.html pair_airebo.html pair_awpmd.html pair_beck.html @@ -622,3 +626,4 @@ USER/atc/man_unfix_flux.html USER/atc/man_unfix_nodes.html USER/atc/man_write_atom_weights.html USER/atc/man_write_restart.html + diff --git a/doc/src/pairs.txt b/doc/src/pairs.txt index 77f4fba807..c984701d9e 100644 --- a/doc/src/pairs.txt +++ b/doc/src/pairs.txt @@ -6,6 +6,7 @@ Pair Styles :h1 :maxdepth: 1 pair_adp + pair_agni pair_airebo pair_awpmd pair_beck