initial support for par-atom centroid virial in pair styles (3258a149) · Commits · 郑智淋 / lammps

src/pair.cpp

+43 −4

Original line number	Diff line number	Diff line
		@@ -72,6 +72,7 @@ Pair::Pair(LAMMPS *lmp) : Pointers(lmp)

		ewaldflag = pppmflag = msmflag = dispersionflag = tip4pflag = dipoleflag = spinflag = 0;
		reinitflag = 1;
		cntratmstressflag = 4;

		// pair_modify settings

		@@ -91,9 +92,10 @@ Pair::Pair(LAMMPS *lmp) : Pointers(lmp)
		allocated = 0;
		suffix_flag = Suffix::NONE;

		maxeatom = maxvatom = 0;
		maxeatom = maxvatom = maxcvatom = 0;
		eatom = NULL;
		vatom = NULL;
		cvatom = NULL;

		num_tally_compute = 0;
		list_tally_compute = NULL;
		@@ -122,6 +124,7 @@ Pair::~Pair()

		memory->destroy(eatom);
		memory->destroy(vatom);
		memory->destroy(cvatom);
		}

		/* ----------------------------------------------------------------------
		@@ -779,9 +782,20 @@ void Pair::ev_setup(int eflag, int vflag, int alloc)
		eflag_global = eflag % 2;
		eflag_atom = eflag / 2;

		vflag_either = vflag;
		vflag_global = vflag % 4;
		vflag_atom = vflag / 4;
		vflag_atom = vflag & 4;

		if (vflag & 8) {
		if (cntratmstressflag & 2) {
		cvflag_atom = 1;
		} else {
		vflag_atom = 1;
		}
		// extra check, because both bits might be set
		if (cntratmstressflag & 1) vflag_atom = 1;
		}

		vflag_either = vflag_global \|\| vflag_atom;

		// reallocate per-atom arrays if necessary

		@@ -799,6 +813,13 @@ void Pair::ev_setup(int eflag, int vflag, int alloc)
		memory->create(vatom,comm->nthreads*maxvatom,6,"pair:vatom");
		}
		}
		if (cvflag_atom && atom->nmax > maxcvatom) {
		maxcvatom = atom->nmax;
		if (alloc) {
		memory->destroy(cvatom);
		memory->create(cvatom,comm->nthreads*maxcvatom,9,"pair:cvatom");
		}
		}

		// zero accumulators
		// use force->newton instead of newton_pair
		@@ -823,6 +844,22 @@ void Pair::ev_setup(int eflag, int vflag, int alloc)
		vatom[i][5] = 0.0;
		}
		}
		if (cvflag_atom && alloc) {
		n = atom->nlocal;
		if (force->newton) n += atom->nghost;
		for (i = 0; i < n; i++) {
		cvatom[i][0] = 0.0;
		cvatom[i][1] = 0.0;
		cvatom[i][2] = 0.0;
		cvatom[i][3] = 0.0;
		cvatom[i][4] = 0.0;
		cvatom[i][5] = 0.0;
		cvatom[i][6] = 0.0;
		cvatom[i][7] = 0.0;
		cvatom[i][8] = 0.0;
		cvatom[i][9] = 0.0;
		}
		}

		// if vflag_global = 2 and pair::compute() calls virial_fdotr_compute()
		// compute global virial via (F dot r) instead of via pairwise summation
		@@ -831,7 +868,7 @@ void Pair::ev_setup(int eflag, int vflag, int alloc)
		if (vflag_global == 2 && no_virial_fdotr_compute == 0) {
		vflag_fdotr = 1;
		vflag_global = 0;
		if (vflag_atom == 0) vflag_either = 0;
		if (vflag_atom == 0 && cvflag_atom == 0) vflag_either = 0;
		if (vflag_either == 0 && eflag_either == 0) evflag = 0;
		} else vflag_fdotr = 0;

		@@ -863,6 +900,7 @@ void Pair::ev_unset()
		vflag_either = 0;
		vflag_global = 0;
		vflag_atom = 0;
		cvflag_atom = 0;
		vflag_fdotr = 0;
		}

		@@ -1760,6 +1798,7 @@ double Pair::memory_usage()
		{
		double bytes = comm->nthreadsmaxeatom sizeof(double);
		bytes += comm->nthreadsmaxvatom6 * sizeof(double);
		bytes += comm->nthreadsmaxcvatom9 * sizeof(double);
		return bytes;
		}

src/pair.h

+8 −2

Original line number	Diff line number	Diff line
		@@ -36,6 +36,7 @@ class Pair : protected Pointers {
		double eng_vdwl,eng_coul; // accumulated energies
		double virial[6]; // accumulated virial
		double eatom,*vatom; // accumulated per-atom energy/virial
		double **cvatom; // accumulated per-atom centroid virial

		double cutforce; // max cutoff for all atom pairs
		double **cutsq; // cutoff sq for each atom pair
		@@ -65,13 +66,18 @@ class Pair : protected Pointers {
		int spinflag; // 1 if compatible with spin solver
		int reinitflag; // 1 if compatible with fix adapt and alike

		int cntratmstressflag; // compatibility with centroid atomic stress
		// 1 if same as pairwise atomic stress
		// 2 if implemented and different from pairwise
		// 4 if not compatible/implemented

		int tail_flag; // pair_modify flag for LJ tail correction
		double etail,ptail; // energy/pressure tail corrections
		double etail_ij,ptail_ij;

		int evflag; // energy,virial settings
		int eflag_either,eflag_global,eflag_atom;
		int vflag_either,vflag_global,vflag_atom;
		int vflag_either,vflag_global,vflag_atom,cvflag_atom;

		int ncoultablebits; // size of Coulomb table, accessed by KSpace
		int ndisptablebits; // size of dispersion table
		@@ -229,7 +235,7 @@ class Pair : protected Pointers {

		protected:
		int vflag_fdotr;
		int maxeatom,maxvatom;
		int maxeatom,maxvatom,maxcvatom;

		int copymode; // if set, do not deallocate during destruction
		// required when classes are used as functors by Kokkos

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