From 85e917ae5200887365235d93b705fb1bb2f1a164 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 31 May 2017 00:38:44 -0400 Subject: [PATCH 1/5] integrate compute cnp/atom contributed by Paulo Branicio (USC) --- doc/src/Eqs/cnp_cutoff.jpg | Bin 0 -> 13431 bytes doc/src/Eqs/cnp_cutoff.tex | 14 ++ doc/src/Eqs/cnp_cutoff2.jpg | Bin 0 -> 2518 bytes doc/src/Eqs/cnp_cutoff2.tex | 12 ++ doc/src/Eqs/cnp_eq.jpg | Bin 0 -> 23959 bytes doc/src/Eqs/cnp_eq.tex | 9 + doc/src/Section_commands.txt | 1 + doc/src/compute_cna_atom.txt | 4 +- doc/src/compute_cnp_atom.txt | 111 ++++++++++ doc/src/computes.txt | 1 + doc/src/lammps.book | 1 + src/.gitignore | 4 +- src/USER-MISC/README | 1 + src/USER-MISC/compute_cnp_atom.cpp | 311 +++++++++++++++++++++++++++++ src/USER-MISC/compute_cnp_atom.h | 92 +++++++++ 15 files changed, 557 insertions(+), 4 deletions(-) create mode 100644 doc/src/Eqs/cnp_cutoff.jpg create mode 100644 doc/src/Eqs/cnp_cutoff.tex create mode 100644 doc/src/Eqs/cnp_cutoff2.jpg create 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zUSz`{>WkPM56YR~L6;Uy7scjLj`$J+ZNm0_iEn~1_$Py6=ub-5L0nGg(!YysKszOI zgxG{G_FJ9C$xpOTG3eg88aBCR-arv8nRk0iGk|%4j$T|N_vN_*a7Z_T02Vxl;6wom z2>8$s#U{|k%_dljd%m{2$8RwB(p?3P6fKgl1Nxmj3bsSvK|VFC0RKIb2d!H~&yh-6 X*&M@?uTM@)HQ#144*tVd#T)ovcj-gp literal 0 HcmV?d00001 diff --git a/doc/src/Eqs/cnp_eq.tex b/doc/src/Eqs/cnp_eq.tex new file mode 100644 index 0000000000..e5f157e6ba --- /dev/null +++ b/doc/src/Eqs/cnp_eq.tex @@ -0,0 +1,9 @@ +\documentclass[12pt]{article} + +\begin{document} + +$$ + Q_{i} = \frac{1}{n_i}\sum_{j = 1}^{n_i} | \sum_{k = 1}^{n_{ij}} \vec{R}_{ik} + \vec{R}_{jk} |^2 +$$ + +\end{document} diff --git a/doc/src/Section_commands.txt b/doc/src/Section_commands.txt index dc7ddebe58..4895a0729c 100644 --- a/doc/src/Section_commands.txt +++ b/doc/src/Section_commands.txt @@ -831,6 +831,7 @@ package"_Section_start.html#start_3. "ackland/atom"_compute_ackland_atom.html, "basal/atom"_compute_basal_atom.html, +"cnp/atom"_compute_cnp_atom.html, "dpd"_compute_dpd.html, "dpd/atom"_compute_dpd_atom.html, "fep"_compute_fep.html, diff --git a/doc/src/compute_cna_atom.txt b/doc/src/compute_cna_atom.txt index 74240b515d..23289b0132 100644 --- a/doc/src/compute_cna_atom.txt +++ b/doc/src/compute_cna_atom.txt @@ -26,7 +26,7 @@ Define a computation that calculates the CNA (Common Neighbor Analysis) pattern for each atom in the group. In solid-state systems the CNA pattern is a useful measure of the local crystal structure around an atom. The CNA methodology is described in "(Faken)"_#Faken -and "(Tsuzuki)"_#Tsuzuki. +and "(Tsuzuki)"_#Tsuzuki1. Currently, there are five kinds of CNA patterns LAMMPS recognizes: @@ -93,5 +93,5 @@ above. :link(Faken) [(Faken)] Faken, Jonsson, Comput Mater Sci, 2, 279 (1994). -:link(Tsuzuki) +:link(Tsuzuki1) [(Tsuzuki)] Tsuzuki, Branicio, Rino, Comput Phys Comm, 177, 518 (2007). diff --git a/doc/src/compute_cnp_atom.txt b/doc/src/compute_cnp_atom.txt new file mode 100644 index 0000000000..2e9950b4c1 --- /dev/null +++ b/doc/src/compute_cnp_atom.txt @@ -0,0 +1,111 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +compute cnp/atom command :h3 + +[Syntax:] + +compute ID group-ID cnp/atom cutoff :pre + +ID, group-ID are documented in "compute"_compute.html command +cnp/atom = style name of this compute command +cutoff = cutoff distance for nearest neighbors (distance units) :ul + +[Examples:] + +compute 1 all cnp/atom 3.08 :pre + +[Description:] + +Define a computation that calculates the Common Neighborhood +Parameter (CNP) for each atom in the group. In solid-state systems +the CNP is a useful measure of the local crystal structure +around an atom and can be used to characterize whether the +atom is part of a perfect lattice, a local defect (e.g. a dislocation +or stacking fault), or at a surface. + +The value of the CNP parameter will be 0.0 for atoms not +in the specified compute group. Note that normally a CNP calculation should only be +performed on mono-component systems. + +This parameter is computed using the following formula from +"(Tsuzuki)"_#Tsuzuki2 + +:c,image(Eqs/cnp_eq.jpg) + +where the index {j} goes over the {n}i nearest neighbors of atom +{i}, and the index {k} goes over the {n}ij common nearest neighbors +between atom {i} and atom {j}. Rik and Rjk are the vectors connecting atom +{k} to atoms {i} and {j}. The quantity in the double sum is computed +for each atom. + +The CNP calculation is sensitive to the specified cutoff value. +You should ensure that the appropriate nearest neighbors of an atom are +found within the cutoff distance for the presumed crystal structure. +E.g. 12 nearest neighbor for perfect FCC and HCP crystals, 14 nearest +neighbors for perfect BCC crystals. These formulas can be used to +obtain a good cutoff distance: + +:c,image(Eqs/cnp_cutoff.jpg) + +where a is the lattice constant for the crystal structure concerned +and in the HCP case, x = (c/a) / 1.633, where 1.633 is the ideal c/a +for HCP crystals. + +Also note that since the CNP calculation in LAMMPS uses the neighbors +of an owned atom to find the nearest neighbors of a ghost atom, the +following relation should also be satisfied: + +:c,image(Eqs/cnp_cutoff2.jpg) + +where Rc is the cutoff distance of the potential, Rs is the skin +distance as specified by the "neighbor"_neighbor.html command, and +cutoff is the argument used with the compute cnp/atom command. LAMMPS +will issue a warning if this is not the case. + +The neighbor list needed to compute this quantity is constructed each +time the calculation is performed (e.g. each time a snapshot of atoms +is dumped). Thus it can be inefficient to compute/dump this quantity +too frequently or to have multiple compute/dump commands, each with a +{cnp/atom} style. + +[Output info:] + +This compute calculates a per-atom vector, which can be accessed by +any command that uses per-atom values from a compute as input. See +"Section 6.15"_Section_howto.html#howto_15 for an overview of +LAMMPS output options. + +The per-atom vector values will be real positive numbers. Some typical CNP +values: + +FCC lattice = 0.0 +BCC lattice = 0.0 +HCP lattice = 4.4 :pre + +FCC (111) surface ~ 13.0 +FCC (100) surface ~ 26.5 +FCC dislocation core ~ 11 :pre + +[Restrictions:] + +This compute is part of the USER-MISC package. It is only enabled if +LAMMPS was built with that package. See the "Making +LAMMPS"_Section_start.html#start_3 section for more info. + +[Related commands:] + +"compute cna/atom"_compute_cna_atom.html +"compute centro/atom"_compute_centro_atom.html + +[Default:] none + +:line + +:link(Tsuzuki2) +[(Tsuzuki)] Tsuzuki, Branicio, Rino, Comput Phys Comm, 177, 518 (2007). diff --git a/doc/src/computes.txt b/doc/src/computes.txt index 1d01798791..5a6ca66c46 100644 --- a/doc/src/computes.txt +++ b/doc/src/computes.txt @@ -17,6 +17,7 @@ Computes :h1 compute_chunk_atom compute_cluster_atom compute_cna_atom + compute_cnp_atom compute_com compute_com_chunk compute_contact_atom diff --git a/doc/src/lammps.book b/doc/src/lammps.book index 1769f29825..79ff5b4a75 100644 --- a/doc/src/lammps.book +++ b/doc/src/lammps.book @@ -301,6 +301,7 @@ compute_centro_atom.html compute_chunk_atom.html compute_cluster_atom.html compute_cna_atom.html +compute_cnp_atom.html compute_com.html compute_com_chunk.html compute_contact_atom.html diff --git a/src/.gitignore b/src/.gitignore index 0cddfa6951..d6c535ebe9 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -177,8 +177,8 @@ /compute_basal_atom.h /compute_body_local.cpp /compute_body_local.h -/compute_cna_atom2.cpp -/compute_cna_atom2.h +/compute_cnp_atom.cpp +/compute_cnp_atom.h /compute_damage_atom.cpp /compute_damage_atom.h /compute_dilatation_atom.cpp diff --git a/src/USER-MISC/README b/src/USER-MISC/README index cacee41e0c..f501c81c17 100644 --- a/src/USER-MISC/README +++ b/src/USER-MISC/README @@ -28,6 +28,7 @@ bond_style harmonic/shift, Carsten Svaneborg, science at zqex.dk, 8 Aug 11 bond_style harmonic/shift/cut, Carsten Svaneborg, science at zqex.dk, 8 Aug 11 compute ackland/atom, Gerolf Ziegenhain, gerolf at ziegenhain.com, 4 Oct 2007 compute basal/atom, Christopher Barrett, cdb333 at cavs.msstate.edu, 3 Mar 2013 +compute cnp/atom, Paulo Branicio (USC), branicio at usc.edu, 31 May 2017 compute temp/rotate, Laurent Joly (U Lyon), ljoly.ulyon at gmail.com, 8 Aug 11 compute PRESSURE/GREM, David Stelter, dstelter@bu.edu, 22 Nov 16 dihedral_style cosine/shift/exp, Carsten Svaneborg, science at zqex.dk, 8 Aug 11 diff --git a/src/USER-MISC/compute_cnp_atom.cpp b/src/USER-MISC/compute_cnp_atom.cpp new file mode 100644 index 0000000000..6dce41291e --- /dev/null +++ b/src/USER-MISC/compute_cnp_atom.cpp @@ -0,0 +1,311 @@ +/* ---------------------------------------------------------------------- + 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. + + Common Neighbor Parameter as proposed in: + Tsuzuki, Branicio, Rino, Comput Phys Comm, 177, 518 (2007) + Cite: http://dx.doi.org/10.1063/1.2197987 + +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Paulo Branicio (University of Southern California) + branicio@usc.edu +------------------------------------------------------------------------- */ + +#include +#include +#include + +#include "compute_cnp_atom.h" +#include "atom.h" +#include "update.h" +#include "modify.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "force.h" +#include "pair.h" +#include "comm.h" +#include "memory.h" +#include "error.h" + +using namespace LAMMPS_NS; + +//define maximum values +#define MAXNEAR 24 +#define MAXCOMMON 12 + +enum{NCOMMON}; + +/* ---------------------------------------------------------------------- */ + +ComputeCNPAtom::ComputeCNPAtom(LAMMPS *lmp, int narg, char **arg) : + Compute(lmp, narg, arg), + nearest(NULL), nnearest(NULL), cnpv(NULL) +{ + if (narg != 4) error->all(FLERR,"Illegal compute cnp/atom command"); + + peratom_flag = 1; + size_peratom_cols = 0; + + double cutoff = force->numeric(FLERR,arg[3]); + if (cutoff < 0.0) error->all(FLERR,"Illegal compute cnp/atom command"); + cutsq = cutoff*cutoff; + + nmax = 0; +} + +/* ---------------------------------------------------------------------- */ + +ComputeCNPAtom::~ComputeCNPAtom() +{ + memory->destroy(nearest); + memory->destroy(nnearest); + memory->destroy(cnpv); +} + +/* ---------------------------------------------------------------------- */ + +void ComputeCNPAtom::init() +{ + if (force->pair == NULL) + error->all(FLERR,"Compute cnp/atom requires a pair style be defined"); + + if (sqrt(cutsq) > force->pair->cutforce) + error->all(FLERR,"Compute cnp/atom cutoff is longer than pairwise cutoff"); + + if (2.0*sqrt(cutsq) > force->pair->cutforce + neighbor->skin && + comm->me == 0) + error->warning(FLERR,"Compute cnp/atom cutoff may be too large to find " + "ghost atom neighbors"); + + int count = 0; + for (int i = 0; i < modify->ncompute; i++) + if (strcmp(modify->compute[i]->style,"cnp/atom") == 0) count++; + if (count > 1 && comm->me == 0) + error->warning(FLERR,"More than one compute cnp/atom defined"); + + // need an occasional full neighbor list + int irequest = neighbor->request(this,instance_me); + neighbor->requests[irequest]->pair = 0; + neighbor->requests[irequest]->compute = 1; + neighbor->requests[irequest]->half = 0; + neighbor->requests[irequest]->full = 1; + neighbor->requests[irequest]->occasional = 1; +} + +/* ---------------------------------------------------------------------- */ + +void ComputeCNPAtom::init_list(int id, NeighList *ptr) +{ + list = ptr; +} + +/* ---------------------------------------------------------------------- */ + +void ComputeCNPAtom::compute_peratom() +{ + int i,j,k,ii,jj,kk,m,n,inum,jnum,inear,jnear; + int firstflag,ncommon; + int *ilist,*jlist,*numneigh,**firstneigh; + int cnp[MAXNEAR][4],onenearest[MAXNEAR]; + int common[MAXCOMMON]; + double xtmp,ytmp,ztmp,delx,dely,delz,rsq; + double xjtmp,yjtmp,zjtmp,rjkx,rjky,rjkz; + + invoked_peratom = update->ntimestep; + + // grow arrays if necessary + + if (atom->nmax > nmax) { + memory->destroy(nearest); + memory->destroy(nnearest); + memory->destroy(cnpv); + nmax = atom->nmax; + memory->create(nearest,nmax,MAXNEAR,"cnp:nearest"); + memory->create(nnearest,nmax,"cnp:nnearest"); + memory->create(cnpv,nmax,"cnp:cnp_cnpv"); + vector_atom = cnpv; + } + + // invoke full neighbor list (will copy or build if necessary) + + neighbor->build_one(list); + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // find the neigbors of each atom within cutoff using full neighbor list + // nearest[] = atom indices of nearest neighbors, up to MAXNEAR + // do this for all atoms, not just compute group + // since CNP calculation requires neighbors of neighbors + + double **x = atom->x; + int *mask = atom->mask; + int nlocal = atom->nlocal; + + int nerror = 0; + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + n = 0; + 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; + if (rsq < cutsq) { + if (n < MAXNEAR) nearest[i][n++] = j; + else { + nerror++; + break; + } + } + } + nnearest[i] = n; + } + + // warning message + + int nerrorall; + MPI_Allreduce(&nerror,&nerrorall,1,MPI_INT,MPI_SUM,world); + if (nerrorall && comm->me == 0) { + char str[128]; + sprintf(str,"Too many neighbors in CNP for %d atoms",nerrorall); + error->warning(FLERR,str,0); + } + + // compute CNP value for each atom in group + // only performed if # of nearest neighbors = 12 or 14 (fcc,hcp) + + nerror = 0; + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + // reset cnpv + cnpv[i] = 0.0; + + // loop over nearest neighbors of I to build cnp data structure + // cnp[k][NCOMMON] = # of common neighbors of I with each of its neighbors + for (m = 0; m < nnearest[i]; m++) { + j = nearest[i][m]; + xjtmp = x[j][0]; + yjtmp = x[j][1]; + zjtmp = x[j][2]; + + // common = list of neighbors common to atom I and atom J + // if J is an owned atom, use its near neighbor list to find them + // if J is a ghost atom, use full neighbor list of I to find them + // in latter case, must exclude J from I's neighbor list + + // find common neighbors of i and j using near neighbor list + if (j < nlocal) { + firstflag = 1; + ncommon = 0; + for (inear = 0; inear < nnearest[i]; inear++) + for (jnear = 0; jnear < nnearest[j]; jnear++) + if (nearest[i][inear] == nearest[j][jnear]) { + if (ncommon < MAXCOMMON) common[ncommon++] = nearest[i][inear]; + else if (firstflag) { + nerror++; + firstflag = 0; + } + } + + // find common neighbors of i and j using full neighbor list + } else { + jlist = firstneigh[i]; + jnum = numneigh[i]; + + n = 0; + for (kk = 0; kk < jnum; kk++) { + k = jlist[kk]; + k &= NEIGHMASK; + if (k == j) continue; + + delx = xjtmp - x[k][0]; + dely = yjtmp - x[k][1]; + delz = zjtmp - x[k][2]; + rsq = delx*delx + dely*dely + delz*delz; + if (rsq < cutsq) { + if (n < MAXNEAR) onenearest[n++] = k; + else break; + } + } + + firstflag = 1; + ncommon = 0; + for (inear = 0; inear < nnearest[i]; inear++) + for (jnear = 0; (jnear < n) && (n < MAXNEAR); jnear++) + if (nearest[i][inear] == onenearest[jnear]) { + if (ncommon < MAXCOMMON) common[ncommon++] = nearest[i][inear]; + else if (firstflag) { + nerror++; + firstflag = 0; + } + } + } + + // Calculate and update sum |Rik+Rjk|ˆ2 + rjkx = 0.0; + rjky = 0.0; + rjkz = 0.0; + for (kk = 0; kk < ncommon; kk++) { + k = common[kk]; + rjkx += 2.0*x[k][0] - xjtmp - xtmp; + rjky += 2.0*x[k][1] - yjtmp - ytmp; + rjkz += 2.0*x[k][2] - zjtmp - ztmp; + } + // update cnpv with summed (valuejk) + cnpv[i] += rjkx*rjkx + rjky*rjky + rjkz*rjkz; + + // end of loop over j atoms + } + + // normalize cnp by the number of nearest neighbors + cnpv[i] = cnpv[i] / nnearest[i]; + + // end of loop over i atoms + } + + // warning message + MPI_Allreduce(&nerror,&nerrorall,1,MPI_INT,MPI_SUM,world); + if (nerrorall && comm->me == 0) { + char str[128]; + sprintf(str,"Too many common neighbors in CNP %d times",nerrorall); + error->warning(FLERR,str); + } +} + +/* ---------------------------------------------------------------------- + memory usage of local atom-based array +------------------------------------------------------------------------- */ + +double ComputeCNPAtom::memory_usage() +{ + double bytes = nmax * sizeof(int); + bytes += nmax * MAXNEAR * sizeof(int); + bytes += nmax * sizeof(double); + return bytes; +} diff --git a/src/USER-MISC/compute_cnp_atom.h b/src/USER-MISC/compute_cnp_atom.h new file mode 100644 index 0000000000..4fdb3954f2 --- /dev/null +++ b/src/USER-MISC/compute_cnp_atom.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. +------------------------------------------------------------------------- */ + +#ifdef COMPUTE_CLASS + +ComputeStyle(cnp/atom,ComputeCNPAtom) + +#else + +#ifndef LMP_COMPUTE_CNP_ATOM_H +#define LMP_COMPUTE_CNP_ATOM_H + +#include "compute.h" + +namespace LAMMPS_NS { + +class ComputeCNPAtom : public Compute { + public: + ComputeCNPAtom(class LAMMPS *, int, char **); + ~ComputeCNPAtom(); + void init(); + void init_list(int, class NeighList *); + void compute_peratom(); + double memory_usage(); + + private: +//revise + int nmax; + double cutsq; + class NeighList *list; + int **nearest; + int *nnearest; + double *cnpv; +// int nmax; +// double cutsq; +// class NeighList *list; +// int **nearest; +// int *nnearest; +// double *pattern; +}; + +} + +#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: Compute cnp/atom requires a pair style be defined + +Self-explanatory. + +E: Compute cnp/atom cutoff is longer than pairwise cutoff + +Self-explanatory. + +W: Compute cnp/atom cutoff may be too large to find ghost atom neighbors + +The neighbor cutoff used may not encompass enough ghost atoms +to perform this operation correctly. + +W: More than one compute cnp/atom defined + +It is not efficient to use compute cnp/atom more than once. + +W: Too many neighbors in CNP for %d atoms + +More than the maximum # of neighbors was found multiple times. This +was unexpected. + +W: Too many common neighbors in CNP %d times + +More than the maximum # of neighbors was found multiple times. This +was unexpected. + +*/ From 2b3c124e61d761ebcd6a87662cf19c1d644600a1 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 31 May 2017 00:43:53 -0400 Subject: [PATCH 2/5] add example input for compute cnp/atom --- examples/USER/misc/cnp/Cu_Mishin1.eam | 30009 +++++++++++++++++ examples/USER/misc/cnp/in.cnp | 51 + examples/USER/misc/cnp/log.31May17.cnp.g++.4 | 185 + 3 files changed, 30245 insertions(+) create mode 100644 examples/USER/misc/cnp/Cu_Mishin1.eam create mode 100644 examples/USER/misc/cnp/in.cnp create mode 100644 examples/USER/misc/cnp/log.31May17.cnp.g++.4 diff --git a/examples/USER/misc/cnp/Cu_Mishin1.eam b/examples/USER/misc/cnp/Cu_Mishin1.eam new file mode 100644 index 0000000000..8ea788b16d --- /dev/null +++ b/examples/USER/misc/cnp/Cu_Mishin1.eam @@ -0,0 +1,30009 @@ +#-> LAMMPS Potential File in DYNAMO 86 setfl Format <-# +# Mishin Cu EAM1 PRB(2001)63:224106 +# Implemented by G. Ziegenhain (2007) gerolf@ziegenhain.com +1 Cu +10001 0.00016401626143851118 10001 0.00089991000899910004 5.50678999999999962967 +1 63.54999999999999715783 3.61500000000000021316 FCC +0.00000499999999981071 +-0.00174266214468410396 +-0.00348892099090747365 +-0.00523377758263166015 +-0.00697723296321983710 +-0.00871928817543166090 +-0.01045994426141616529 +-0.01219920226272552810 +-0.01393706322030219269 +-0.01567352817448997016 +-0.01740859816502871027 +-0.01914227423105074877 +-0.02087455741109200957 +-0.02260544874308356711 +-0.02433494926435164629 +-0.02606306001162250752 +-0.02778978202102377892 +-0.02951511632807468644 +-0.03123906396769937643 +-0.03296162597421536944 +-0.03468280338134377416 +-0.03640259722220395844 +-0.03812100852931310513 +-0.03983803833458932075 +-0.04155368766935163549 +-0.04326795756431689455 +-0.04498084904960464314 +-0.04669236315473579424 +-0.04840250090862818766 +-0.05011126333960413959 +-0.05181865147538822214 +-0.05352466634310193427 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system +lattice fcc 3.615 origin 0.01 0.01 0.01 orient x -1 -1 2 orient y 1 1 1 orient z -1 1 0 +region mdbox block 0 3 0.0 14.0 0 84 units lattice +region system block 0 3 1.1 13.1 0 84 units lattice +create_box 2 mdbox +create_atoms 1 region system + +# Define atoms mass and force field +mass * 63.54 +pair_style eam/alloy +pair_coeff * * Cu_Mishin1.eam Cu Cu + +# Delete a plane of atoms along the z direction to generate a partial dislocation +region dislocation_atoms block 0 3 7 14 41.9 42.1 units lattice +delete_atoms region dislocation_atoms +region quarter_up block 0 3 7 11 0 84 units lattice +group middle region quarter_up + +# specify simulation parameters +timestep 0.004 + +# Relax configuration using conjugate gradient +#min_style cg +#minimize 1.0e-4 1.0e-6 100 1000 + +# Setup calculations +compute 1 all cnp/atom 3.086 +compute 2 all cna/atom 3.086 +compute 3 all centro/atom fcc +compute 4 all coord/atom cutoff 3.086 +dump 1 all custom 100 dump.lammpstrj id type xu yu zu c_1 c_2 c_3 c_4 + +### Set up thermo display +thermo 10 +thermo_style custom step atoms temp press pe ke etotal + +# Relax the system performing a langevin dynamics (freeze motion along y 111 direction) +fix 1 all nve +fix 2 all langevin 50 1 0.1 699483 +fix 3 all setforce NULL 0.0 NULL +fix 4 middle setforce 0.0 0.0 0.0 +run 100 +unfix 4 +run 200 diff --git a/examples/USER/misc/cnp/log.31May17.cnp.g++.4 b/examples/USER/misc/cnp/log.31May17.cnp.g++.4 new file mode 100644 index 0000000000..d86d0b5600 --- /dev/null +++ b/examples/USER/misc/cnp/log.31May17.cnp.g++.4 @@ -0,0 +1,185 @@ +LAMMPS (19 May 2017) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) + using 1 OpenMP thread(s) per MPI task +# Generation and relaxation of a partial dislocation in Cu perfect FCC crystal + +# Initialization +units metal +boundary p p p +atom_style atomic + +# create simulation box and system +lattice fcc 3.615 origin 0.01 0.01 0.01 orient x -1 -1 2 orient y 1 1 1 orient z -1 1 0 +Lattice spacing in x,y,z = 5.90327 6.26136 5.11238 +region mdbox block 0 3 0.0 14.0 0 84 units lattice +region system block 0 3 1.1 13.1 0 84 units lattice +create_box 2 mdbox +Created orthogonal box = (0 0 0) to (17.7098 87.6591 429.44) + 1 by 1 by 4 MPI processor grid +create_atoms 1 region system +Created 48384 atoms + +# Define atoms mass and force field +mass * 63.54 +pair_style eam/alloy +pair_coeff * * Cu_Mishin1.eam Cu Cu + +# Delete a plane of atoms along the z direction to generate a partial dislocation +region dislocation_atoms block 0 3 7 14 41.9 42.1 units lattice +delete_atoms region dislocation_atoms +Deleted 76 atoms, new total = 48308 +region quarter_up block 0 3 7 11 0 84 units lattice +group middle region quarter_up +16080 atoms in group middle + +# specify simulation parameters +timestep 0.004 + +# Relax configuration using conjugate gradient +#min_style cg +#minimize 1.0e-4 1.0e-6 100 1000 + +# Setup calculations +compute 1 all cnp/atom 3.086 +compute 2 all cna/atom 3.086 +compute 3 all centro/atom fcc +compute 4 all coord/atom cutoff 3.086 +dump 1 all custom 100 dump.lammpstrj id type xu yu zu c_1 c_2 c_3 c_4 + +### Set up thermo display +thermo 10 +thermo_style custom step atoms temp press pe ke etotal + +# Relax the system performing a langevin dynamics (freeze motion along y 111 direction) +fix 1 all nve +fix 2 all langevin 50 1 0.1 699483 +fix 3 all setforce NULL 0.0 NULL +fix 4 middle setforce 0.0 0.0 0.0 +run 100 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 7.50679 + ghost atom cutoff = 7.50679 + binsize = 3.75339, bins = 5 24 115 + 5 neighbor lists, perpetual/occasional/extra = 1 4 0 + (1) pair eam/alloy, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard + (2) compute cnp/atom, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (3) compute cna/atom, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (4) compute centro/atom, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (5) compute coord/atom, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 45.41 | 45.41 | 45.41 Mbytes +Step Atoms Temp Press PotEng KinEng TotEng + 0 48308 0 -3388.0911 -169746.07 0 -169746.07 + 10 48308 7.35092 -3091.0864 -169715.96 45.900393 -169670.05 + 20 48308 9.9162268 -2822.7045 -169678.51 61.918604 -169616.59 + 30 48308 12.351316 -2726.7195 -169666.35 77.123716 -169589.23 + 40 48308 13.302856 -2703.586 -169662.9 83.06529 -169579.83 + 50 48308 12.782228 -2706.8662 -169662.36 79.814401 -169582.55 + 60 48308 12.198179 -2772.4206 -169670.02 76.167503 -169593.86 + 70 48308 10.663322 -2841.3384 -169677.48 66.583595 -169610.9 + 80 48308 9.1169804 -2932.3896 -169687.85 56.927974 -169630.92 + 90 48308 7.2905076 -3029.9433 -169699.09 45.523167 -169653.56 + 100 48308 5.4063635 -3139.4496 -169711.65 33.758252 -169677.89 +Loop time of 10.9003 on 4 procs for 100 steps with 48308 atoms + +Performance: 3.171 ns/day, 7.570 hours/ns, 9.174 timesteps/s +31.8% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 9.8764 | 9.9587 | 10.021 | 1.6 | 91.36 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.1232 | 0.18385 | 0.26683 | 12.1 | 1.69 +Output | 0.45385 | 0.45451 | 0.45634 | 0.2 | 4.17 +Modify | 0.25026 | 0.2537 | 0.25744 | 0.5 | 2.33 +Other | | 0.04949 | | | 0.45 + +Nlocal: 12077 ave 12096 max 12020 min +Histogram: 1 0 0 0 0 0 0 0 0 3 +Nghost: 14204 ave 14261 max 14109 min +Histogram: 1 0 0 0 0 1 0 0 0 2 +Neighs: 814050 ave 818584 max 809212 min +Histogram: 1 0 0 0 0 2 0 0 0 1 +FullNghs: 1.6281e+06 ave 1.63296e+06 max 1.61808e+06 min +Histogram: 1 0 0 0 0 0 1 0 0 2 + +Total # of neighbors = 6512400 +Ave neighs/atom = 134.81 +Neighbor list builds = 0 +Dangerous builds = 0 +unfix 4 +run 200 +Per MPI rank memory allocation (min/avg/max) = 45.41 | 45.41 | 45.41 Mbytes +Step Atoms Temp Press PotEng KinEng TotEng + 100 48308 5.4063635 -3139.4496 -169711.65 33.758252 -169677.89 + 110 48308 15.260795 -2793.119 -169677.24 95.290993 -169581.95 + 120 48308 18.548656 -2433.1584 -169624.79 115.82096 -169508.97 + 130 48308 22.15831 -2276.626 -169604.28 138.36025 -169465.92 + 140 48308 24.393841 -2208.1771 -169596.16 152.31929 -169443.84 + 150 48308 24.797558 -2173.3145 -169591.43 154.84016 -169436.59 + 160 48308 24.73371 -2188.909 -169593.08 154.44148 -169438.64 + 170 48308 24.128467 -2220.3404 -169596.96 150.66225 -169446.29 + 180 48308 22.975708 -2275.1244 -169602.72 143.46422 -169459.26 + 190 48308 21.936324 -2348.3762 -169610.59 136.97413 -169473.61 + 200 48308 20.516249 -2432.8447 -169619.98 128.10694 -169491.87 + 210 48308 19.000566 -2510.2915 -169628.58 118.64276 -169509.93 + 220 48308 17.490407 -2597.299 -169638.24 109.21307 -169529.03 + 230 48308 16.062482 -2684.1203 -169648.31 100.29687 -169548.01 + 240 48308 14.360342 -2768.2313 -169657.7 89.668411 -169568.03 + 250 48308 12.802315 -2852.6965 -169666.99 79.939831 -169587.05 + 260 48308 11.258205 -2944.4533 -169677.52 70.298142 -169607.23 + 270 48308 9.6159129 -3038.6304 -169688.06 60.043393 -169628.02 + 280 48308 7.972425 -3129.0826 -169698.03 49.781176 -169648.25 + 290 48308 6.3752377 -3219.2054 -169708.23 39.808067 -169668.42 + 300 48308 4.7374688 -3306.1468 -169718.27 29.58156 -169688.69 +Loop time of 23.0164 on 4 procs for 200 steps with 48308 atoms + +Performance: 3.003 ns/day, 7.992 hours/ns, 8.689 timesteps/s +31.8% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 20.221 | 20.423 | 20.57 | 3.1 | 88.73 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.27748 | 0.42603 | 0.62832 | 21.4 | 1.85 +Output | 1.5454 | 1.5473 | 1.5529 | 0.3 | 6.72 +Modify | 0.48886 | 0.49773 | 0.50842 | 1.1 | 2.16 +Other | | 0.1221 | | | 0.53 + +Nlocal: 12077 ave 12096 max 12020 min +Histogram: 1 0 0 0 0 0 0 0 0 3 +Nghost: 14204 ave 14261 max 14109 min +Histogram: 1 0 0 0 0 1 0 0 0 2 +Neighs: 814094 ave 818584 max 809212 min +Histogram: 1 0 0 0 0 2 0 0 0 1 +FullNghs: 1.62852e+06 ave 1.63296e+06 max 1.61892e+06 min +Histogram: 1 0 0 0 0 0 0 1 0 2 + +Total # of neighbors = 6514094 +Ave neighs/atom = 134.845 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:35 From a849f35dcdd30bb15be9abee90dd0001920ec4cb Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 10 Jun 2017 16:55:42 -0400 Subject: [PATCH 3/5] adjust compute cnp/atom to match the documentation. need to skip atoms not in compute group. --- doc/src/compute_cnp_atom.txt | 6 +++--- src/USER-MISC/compute_cnp_atom.cpp | 24 ++++++++++++++---------- 2 files changed, 17 insertions(+), 13 deletions(-) diff --git a/doc/src/compute_cnp_atom.txt b/doc/src/compute_cnp_atom.txt index 2e9950b4c1..9aa63c84de 100644 --- a/doc/src/compute_cnp_atom.txt +++ b/doc/src/compute_cnp_atom.txt @@ -29,9 +29,9 @@ around an atom and can be used to characterize whether the atom is part of a perfect lattice, a local defect (e.g. a dislocation or stacking fault), or at a surface. -The value of the CNP parameter will be 0.0 for atoms not -in the specified compute group. Note that normally a CNP calculation should only be -performed on mono-component systems. +The value of the CNP parameter will be 0.0 for atoms not in the +specified compute group. Note that normally a CNP calculation should +only be performed on single component systems. This parameter is computed using the following formula from "(Tsuzuki)"_#Tsuzuki2 diff --git a/src/USER-MISC/compute_cnp_atom.cpp b/src/USER-MISC/compute_cnp_atom.cpp index 6dce41291e..66404fe465 100644 --- a/src/USER-MISC/compute_cnp_atom.cpp +++ b/src/USER-MISC/compute_cnp_atom.cpp @@ -117,7 +117,7 @@ void ComputeCNPAtom::compute_peratom() int i,j,k,ii,jj,kk,m,n,inum,jnum,inear,jnear; int firstflag,ncommon; int *ilist,*jlist,*numneigh,**firstneigh; - int cnp[MAXNEAR][4],onenearest[MAXNEAR]; + int onenearest[MAXNEAR]; int common[MAXCOMMON]; double xtmp,ytmp,ztmp,delx,dely,delz,rsq; double xjtmp,yjtmp,zjtmp,rjkx,rjky,rjkz; @@ -204,8 +204,12 @@ void ComputeCNPAtom::compute_peratom() ytmp = x[i][1]; ztmp = x[i][2]; // reset cnpv - cnpv[i] = 0.0; - + cnpv[i] = 0.0; + + // skip computation of cnpv for atoms outside the compute group + + if (!(mask[i] & groupbit)) continue; + // loop over nearest neighbors of I to build cnp data structure // cnp[k][NCOMMON] = # of common neighbors of I with each of its neighbors for (m = 0; m < nnearest[i]; m++) { @@ -265,12 +269,12 @@ void ComputeCNPAtom::compute_peratom() firstflag = 0; } } - } - + } + // Calculate and update sum |Rik+Rjk|ˆ2 rjkx = 0.0; rjky = 0.0; - rjkz = 0.0; + rjkz = 0.0; for (kk = 0; kk < ncommon; kk++) { k = common[kk]; rjkx += 2.0*x[k][0] - xjtmp - xtmp; @@ -279,16 +283,16 @@ void ComputeCNPAtom::compute_peratom() } // update cnpv with summed (valuejk) cnpv[i] += rjkx*rjkx + rjky*rjky + rjkz*rjkz; - + // end of loop over j atoms } - + // normalize cnp by the number of nearest neighbors cnpv[i] = cnpv[i] / nnearest[i]; // end of loop over i atoms - } - + } + // warning message MPI_Allreduce(&nerror,&nerrorall,1,MPI_INT,MPI_SUM,world); if (nerrorall && comm->me == 0) { From 06915162b06983c1712aa157537034f9fc8c7284 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 10 Jun 2017 16:56:54 -0400 Subject: [PATCH 4/5] whitespace cleanup --- src/USER-MISC/compute_cnp_atom.cpp | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/USER-MISC/compute_cnp_atom.cpp b/src/USER-MISC/compute_cnp_atom.cpp index 66404fe465..bc3296f303 100644 --- a/src/USER-MISC/compute_cnp_atom.cpp +++ b/src/USER-MISC/compute_cnp_atom.cpp @@ -9,11 +9,11 @@ the GNU General Public License. See the README file in the top-level LAMMPS directory. - + Common Neighbor Parameter as proposed in: Tsuzuki, Branicio, Rino, Comput Phys Comm, 177, 518 (2007) Cite: http://dx.doi.org/10.1063/1.2197987 - + ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- @@ -79,7 +79,7 @@ void ComputeCNPAtom::init() { if (force->pair == NULL) error->all(FLERR,"Compute cnp/atom requires a pair style be defined"); - + if (sqrt(cutsq) > force->pair->cutforce) error->all(FLERR,"Compute cnp/atom cutoff is longer than pairwise cutoff"); From 8f18c284d312472ede55c1ad309d7f7da3b4a690 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 10 Jun 2017 17:08:07 -0400 Subject: [PATCH 5/5] add crude check to print warning when using compute cnp/atom on multi-type system --- src/USER-MISC/compute_cnp_atom.cpp | 16 ++++++++++++++++ 1 file changed, 16 insertions(+) diff --git a/src/USER-MISC/compute_cnp_atom.cpp b/src/USER-MISC/compute_cnp_atom.cpp index bc3296f303..89568c6731 100644 --- a/src/USER-MISC/compute_cnp_atom.cpp +++ b/src/USER-MISC/compute_cnp_atom.cpp @@ -61,6 +61,22 @@ ComputeCNPAtom::ComputeCNPAtom(LAMMPS *lmp, int narg, char **arg) : if (cutoff < 0.0) error->all(FLERR,"Illegal compute cnp/atom command"); cutsq = cutoff*cutoff; + // apply check for single type atoms in compute group + int lasttype = -1; + int n = -1; + for (int i=0; i < atom->nlocal; ++i) { + if (atom->mask[i] & groupbit) { + if (lasttype != atom->type[i]) { + lasttype = atom->type[i]; + ++n; + } + } + } + int all_n = 0; + MPI_Allreduce(&n,&all_n,1,MPI_INT,MPI_MAX,world); + if (all_n > 0) + error->warning(FLERR,"Compute cnp/atom requested on multi-type system"); + nmax = 0; }