diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst index e82713f8a4..60996b9c65 100644 --- a/doc/src/Commands_pair.rst +++ b/doc/src/Commands_pair.rst @@ -69,6 +69,7 @@ OPT. * :doc:`comb3 ` * :doc:`cosine/squared ` * :doc:`coul/cut (gko) ` + * :doc:`coul/cut/global (o) ` * :doc:`coul/cut/soft (o) ` * :doc:`coul/debye (gko) ` * :doc:`coul/diel (o) ` diff --git a/doc/src/pair_coul.rst b/doc/src/pair_coul.rst index 4def43647f..b8303622aa 100644 --- a/doc/src/pair_coul.rst +++ b/doc/src/pair_coul.rst @@ -10,6 +10,8 @@ .. index:: pair_style coul/dsf/gpu .. index:: pair_style coul/dsf/kk .. index:: pair_style coul/dsf/omp +.. index:: pair_style coul/cut/global +.. index:: pair_style coul/cut/global/omp .. index:: pair_style coul/long .. index:: pair_style coul/long/omp .. index:: pair_style coul/long/kk @@ -40,6 +42,11 @@ pair_style coul/dsf command Accelerator Variants: *coul/dsf/gpu*, *coul/dsf/kk*, *coul/dsf/omp* +pair_style coul/cut/global command +================================== + +Accelerator Variants: *coul/cut/omp* + pair_style coul/long command ============================ @@ -76,8 +83,8 @@ Syntax pair_style coul/cut cutoff pair_style coul/debye kappa cutoff pair_style coul/dsf alpha cutoff + pair_style coul/cut/global cutoff pair_style coul/long cutoff - pair_style coul/long/gpu cutoff pair_style coul/wolf alpha cutoff pair_style coul/streitz cutoff keyword alpha pair_style tip4p/cut otype htype btype atype qdist cutoff @@ -245,6 +252,11 @@ Streitz-Mintmire parameterization for the material being modeled. ---------- +Pair style *coul/cut/global* computes the same Coulombic interactions +as style *coul/cut* except that it allows only a single global cutoff +and thus makes it compatible for use in combination with long-range +coulomb styles in :doc:`hybrid pair styles `. + Styles *coul/long* and *coul/msm* compute the same Coulombic interactions as style *coul/cut* except that an additional damping factor is applied so it can be used in conjunction with the diff --git a/doc/src/pair_style.rst b/doc/src/pair_style.rst index bc2340d729..49eac18aa8 100644 --- a/doc/src/pair_style.rst +++ b/doc/src/pair_style.rst @@ -133,6 +133,7 @@ accelerated styles exist. * :doc:`comb3 ` - charge-optimized many-body (COMB3) potential * :doc:`cosine/squared ` - Cooke-Kremer-Deserno membrane model potential * :doc:`coul/cut ` - cutoff Coulomb potential +* :doc:`coul/cut/global ` - cutoff Coulomb potential * :doc:`coul/cut/soft ` - Coulomb potential with a soft core * :doc:`coul/debye ` - cutoff Coulomb potential with Debye screening * :doc:`coul/diel ` - Coulomb potential with dielectric permittivity diff --git a/src/pair_coul_cut.cpp b/src/pair_coul_cut.cpp index 44ddd424d9..428c12c2e0 100644 --- a/src/pair_coul_cut.cpp +++ b/src/pair_coul_cut.cpp @@ -13,22 +13,24 @@ #include "pair_coul_cut.h" -#include -#include #include "atom.h" #include "comm.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "memory.h" #include "error.h" +#include "force.h" +#include "memory.h" +#include "neigh_list.h" +#include "neighbor.h" +#include +#include using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -PairCoulCut::PairCoulCut(LAMMPS *lmp) : Pair(lmp) {} +PairCoulCut::PairCoulCut(LAMMPS *lmp) : Pair(lmp) { + writedata = 1; +} /* ---------------------------------------------------------------------- */ @@ -208,8 +210,10 @@ void PairCoulCut::init_style() double PairCoulCut::init_one(int i, int j) { - if (setflag[i][j] == 0) + if (setflag[i][j] == 0) { cut[i][j] = mix_distance(cut[i][i],cut[j][j]); + scale[i][j] = 1.0; + } scale[j][i] = scale[i][j]; @@ -225,11 +229,15 @@ void PairCoulCut::write_restart(FILE *fp) write_restart_settings(fp); int i,j; - for (i = 1; i <= atom->ntypes; i++) + for (i = 1; i <= atom->ntypes; i++) { for (j = i; j <= atom->ntypes; j++) { + fwrite(&scale[i][j],sizeof(double),1,fp); fwrite(&setflag[i][j],sizeof(int),1,fp); - if (setflag[i][j]) fwrite(&cut[i][j],sizeof(double),1,fp); + if (setflag[i][j]) { + fwrite(&cut[i][j],sizeof(double),1,fp); + } } + } } /* ---------------------------------------------------------------------- @@ -243,15 +251,21 @@ void PairCoulCut::read_restart(FILE *fp) int i,j; int me = comm->me; - for (i = 1; i <= atom->ntypes; i++) + for (i = 1; i <= atom->ntypes; i++) { for (j = i; j <= atom->ntypes; j++) { - if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,nullptr,error); + if (me == 0) { + utils::sfread(FLERR,&scale[i][j],sizeof(double),1,fp,nullptr,error); + utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,nullptr,error); + } + MPI_Bcast(&scale[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); if (setflag[i][j]) { - if (me == 0) utils::sfread(FLERR,&cut[i][j],sizeof(double),1,fp,nullptr,error); + if (me == 0) + utils::sfread(FLERR,&cut[i][j],sizeof(double),1,fp,nullptr,error); MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world); } } + } } /* ---------------------------------------------------------------------- @@ -281,6 +295,27 @@ void PairCoulCut::read_restart_settings(FILE *fp) MPI_Bcast(&mix_flag,1,MPI_INT,0,world); } +/* ---------------------------------------------------------------------- + proc 0 writes to data file +------------------------------------------------------------------------- */ + +void PairCoulCut::write_data(FILE *fp) +{ + for (int i = 1; i <= atom->ntypes; i++) + fprintf(fp,"%d\n",i); +} + +/* ---------------------------------------------------------------------- + proc 0 writes all pairs to data file +------------------------------------------------------------------------- */ + +void PairCoulCut::write_data_all(FILE *fp) +{ + for (int i = 1; i <= atom->ntypes; i++) + for (int j = i; j <= atom->ntypes; j++) + fprintf(fp,"%d %d %g\n",i,j,cut[i][j]); +} + /* ---------------------------------------------------------------------- */ double PairCoulCut::single(int i, int j, int /*itype*/, int /*jtype*/, diff --git a/src/pair_coul_cut.h b/src/pair_coul_cut.h index 5fed8344e2..fe44c0d8a4 100644 --- a/src/pair_coul_cut.h +++ b/src/pair_coul_cut.h @@ -30,15 +30,17 @@ class PairCoulCut : public Pair { virtual ~PairCoulCut(); virtual void compute(int, int); virtual void settings(int, char **); - void coeff(int, char **); + virtual void coeff(int, char **); void init_style(); double init_one(int, int); void write_restart(FILE *); void read_restart(FILE *); virtual void write_restart_settings(FILE *); virtual void read_restart_settings(FILE *); + virtual void write_data(FILE *); + virtual void write_data_all(FILE *); virtual double single(int, int, int, int, double, double, double, double &); - void *extract(const char *, int &); + virtual void *extract(const char *, int &); protected: double cut_global; diff --git a/src/pair_coul_cut_global.cpp b/src/pair_coul_cut_global.cpp new file mode 100644 index 0000000000..fa3d394092 --- /dev/null +++ b/src/pair_coul_cut_global.cpp @@ -0,0 +1,44 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://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. +------------------------------------------------------------------------- */ + +#include "pair_coul_cut_global.h" + +#include "error.h" + +#include + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs +------------------------------------------------------------------------- */ + +void PairCoulCutGlobal::coeff(int narg, char **arg) +{ + if (narg != 2) + error->all(FLERR,"Incorrect args for pair coefficients"); + + PairCoulCut::coeff(narg,arg); +} + + +/* ---------------------------------------------------------------------- */ + +void *PairCoulCutGlobal::extract(const char *str, int &dim) +{ + dim = 0; + if (strcmp(str,"cut_coul") == 0) return (void *) &cut_global; + dim = 2; + if (strcmp(str,"scale") == 0) return (void *) scale; + return nullptr; +} diff --git a/src/pair_coul_cut_global.h b/src/pair_coul_cut_global.h new file mode 100644 index 0000000000..4b3a8ddbaa --- /dev/null +++ b/src/pair_coul_cut_global.h @@ -0,0 +1,55 @@ +/* -*- 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(coul/cut/global,PairCoulCutGlobal) + +#else + +#ifndef LMP_PAIR_COUL_CUT_GLOBAL_H +#define LMP_PAIR_COUL_CUT_GLOBAL_H + +#include "pair_coul_cut.h" + +namespace LAMMPS_NS { + +class PairCoulCutGlobal : public PairCoulCut { + public: + PairCoulCutGlobal(class LAMMPS *lmp) : PairCoulCut(lmp) {} + void coeff(int, char **); + void *extract(const char *, int &); +}; + +} + +#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: Pair style coul/cut requires atom attribute q + +The atom style defined does not have these attributes. + +*/ diff --git a/unittest/force-styles/test_pair_style.cpp b/unittest/force-styles/test_pair_style.cpp index 5ea7fc371c..057f2b5352 100644 --- a/unittest/force-styles/test_pair_style.cpp +++ b/unittest/force-styles/test_pair_style.cpp @@ -25,7 +25,6 @@ #include "atom.h" #include "compute.h" -#include "fmt/format.h" #include "force.h" #include "info.h" #include "input.h" diff --git a/unittest/force-styles/tests/mol-pair-coul_cut.yaml b/unittest/force-styles/tests/mol-pair-coul_cut.yaml index 921e682a9a..09e97a3a8d 100644 --- a/unittest/force-styles/tests/mol-pair-coul_cut.yaml +++ b/unittest/force-styles/tests/mol-pair-coul_cut.yaml @@ -1,7 +1,8 @@ --- -lammps_version: 10 Feb 2021 -date_generated: Fri Feb 26 23:08:42 2021 +lammps_version: 8 Apr 2021 +date_generated: Sat Apr 10 00:22:24 2021 epsilon: 1e-13 +skip_tests: prerequisites: ! | atom full pair coul/cut @@ -11,17 +12,22 @@ post_commands: ! | input_file: in.fourmol pair_style: coul/cut 8.0 pair_coeff: ! | - * * + 1 1 + 2 2 7.0 + 2 3 7.5 + 3 3 + 4 4 8.0 + 5 5 extract: ! | cut_coul 2 natoms: 29 init_vdwl: 0 -init_coul: -127.494586297384 +init_coul: -93.55664334073657 init_stress: ! |- - -2.6824547034957277e+01 -4.3162775104089022e+01 -5.7507264158338124e+01 -8.2055093564543602e-01 -7.9072701063929465e+00 3.0552092014126533e+00 + -2.0535385669481379e+01 -1.6145387915767863e+01 -5.6875869755487301e+01 -4.1550674863524968e+00 -7.0519267473420957e+00 2.6305371873347489e+00 init_forces: ! |2 1 2.2407335289699457e+00 -5.8916421262140251e-02 4.2668639853362533e-01 - 2 3.0979928510686561e-01 -2.1737695778193569e+00 -1.8762407787145119e+00 + 2 -1.2152150177208687e-01 -3.4650575893033708e+00 -1.3360477574570087e+00 3 -1.5509825092714681e-02 -8.6264917303471161e-02 3.0367577692877928e-02 4 5.1555686582278520e-02 1.0144901459000669e-02 -3.0866112200648410e-01 5 -3.9871973553557233e-01 7.0523075214913145e-01 -7.8022318023030612e-02 @@ -30,57 +36,57 @@ init_forces: ! |2 8 -1.7087898110045159e+00 4.1818078578969917e+00 2.4290227133489601e+00 9 1.8279010754687195e+00 -5.6724899047236770e+00 1.6512690951588267e+00 10 -2.9363989744075952e-01 4.2512276557131090e-01 -2.0317384271111175e-01 - 11 -9.8868358921602750e-01 1.1284880357946445e+00 -5.3995772876854398e-01 + 11 -9.6854530039287257e-01 1.2818484089934798e+00 -4.0964874266313867e-01 12 3.3104189805348057e+00 -7.6522029601079322e-01 1.2706541181424338e+00 - 13 -3.8231563183336364e-01 -1.1565866576649098e-02 -8.7140102078706039e-03 - 14 -1.2285578202646528e+00 4.4726948380599840e-01 -1.5341285475604788e-02 - 15 2.2085158688210516e-01 -1.6336214445566244e-01 -9.6577522905262758e-01 + 13 -3.0889352958622951e-01 2.5103266106999866e-01 1.0669227367631845e-01 + 14 -1.2634615134073266e+00 5.9356329877397740e-01 2.0097321421686021e-01 + 15 3.4164194917662777e-01 -1.3968217225075463e-02 -1.0754490238146823e+00 16 -1.0515762083518698e+00 -3.6728607969167482e-01 2.7987602083946292e+00 - 17 -2.3442527695736954e+00 6.0494781225943264e+00 -7.7669898420813883e+00 - 18 1.2747707302049942e+00 6.6751091235431907e+00 -9.9139029454048035e+00 - 19 1.6181330640335625e+00 -1.6591712461142003e+00 5.6543694708933723e+00 - 20 -3.4516847879389365e+00 -3.1783992642977736e+00 4.2589367844805865e+00 - 21 2.4909407783496178e+00 1.4847928289095484e+00 -1.0503546063193097e+01 - 22 1.4973505700836185e+00 1.0712683327319574e+00 6.7413935914321712e+00 - 23 -4.4865766347042468e+00 -3.8185091520236116e+00 4.2817682561025867e+00 - 24 -2.4197806588078703e+00 9.8687406957238029e+00 -2.3585711007230041e+00 - 25 3.5804022684917332e+00 -3.1080767536674005e+00 3.9458463586096970e+00 - 26 -2.0751789623087848e+00 -7.6352193307876766e+00 -4.5052467808202223e-01 - 27 -2.8475395052833852e+00 1.1111959093179417e+01 -4.4252374188335644e+00 - 28 4.8464204075747359e+00 -5.2910383050538492e+00 4.0808901405648896e+00 - 29 -1.2636120082903082e+00 -6.1719354975176035e+00 9.2219267915908476e-01 + 17 -2.4272925242862877e+00 5.1482976415440387e+00 -6.9745861917436480e+00 + 18 -3.3422585449197340e-01 1.0468316830549977e+01 -9.5556804718861983e+00 + 19 1.8166530000757015e+00 -1.4461616747597046e+00 7.5536140661465714e+00 + 20 -3.2356613999008608e+00 -3.8668819868868143e+00 5.3737386596536343e+00 + 21 4.0222635030104259e+00 1.6132349119387515e+00 -1.0241718963154419e+01 + 22 1.4374544034911272e+00 -9.5656370964487103e-01 6.5980789669241569e+00 + 23 -4.4376821117692176e+00 -3.8947548010087796e+00 4.1208787227921038e+00 + 24 -1.5247815933638265e+00 1.1713843272625617e+01 -6.0248223323521604e+00 + 25 3.1898863386468577e+00 -4.1364515802851436e+00 3.9097585091440594e+00 + 26 -2.2629415636619381e+00 -8.5609820249335087e+00 -1.1581224704665538e+00 + 27 -3.6829593583586151e+00 1.0444039166475267e+01 -3.7821850434646627e+00 + 28 5.4031537104784855e+00 -4.4754845440910707e+00 3.6816742644554843e+00 + 29 -1.2926003313820287e+00 -6.0718114858636643e+00 7.3448520698640607e-02 run_vdwl: 0 -run_coul: -127.551092913469 +run_coul: -93.61491356191763 run_stress: ! |- - 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"" +post_commands: ! 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