(17416f49) · Commits · 郑智淋 / lammps

src/MEAM/pair_meam.cpp

+1 −1

Original line number	Diff line number	Diff line
		@@ -824,7 +824,7 @@ int PairMEAM::pack_reverse_comm(int n, int first, double *buf)
		buf[m++] = t_ave[i][2];
		}

		return m;
		return 27;
		}

		/* ---------------------------------------------------------------------- */

src/USER-EWALDN/pair_buck_coul.cpp

+3 −3

Original line number	Diff line number	Diff line
		@@ -365,8 +365,8 @@ void PairBuckCoul::write_restart(FILE *fp)
		fwrite(&setflag[i][j],sizeof(int),1,fp);
		if (setflag[i][j]) {
		fwrite(&buck_a_read[i][j],sizeof(double),1,fp);
		fwrite(&buck_c_read[i][j],sizeof(double),1,fp);
		fwrite(&buck_rho_read[i][j],sizeof(double),1,fp);
		fwrite(&buck_c_read[i][j],sizeof(double),1,fp);
		fwrite(&cut_buck_read[i][j],sizeof(double),1,fp);
		}
		}
		@@ -391,13 +391,13 @@ void PairBuckCoul::read_restart(FILE *fp)
		if (setflag[i][j]) {
		if (me == 0) {
		fread(&buck_a_read[i][j],sizeof(double),1,fp);
		fread(&buck_c_read[i][j],sizeof(double),1,fp);
		fread(&buck_rho_read[i][j],sizeof(double),1,fp);
		fread(&buck_c_read[i][j],sizeof(double),1,fp);
		fread(&cut_buck_read[i][j],sizeof(double),1,fp);
		}
		MPI_Bcast(&buck_a_read[i][j],1,MPI_DOUBLE,0,world);
		MPI_Bcast(&buck_c_read[i][j],1,MPI_DOUBLE,0,world);
		MPI_Bcast(&buck_rho_read[i][j],1,MPI_DOUBLE,0,world);
		MPI_Bcast(&buck_c_read[i][j],1,MPI_DOUBLE,0,world);
		MPI_Bcast(&cut_buck_read[i][j],1,MPI_DOUBLE,0,world);
		}
		}

src/displace_atoms.cpp

+2 −0

Original line number	Diff line number	Diff line
		@@ -167,6 +167,8 @@ void DisplaceAtoms::command(int narg, char **arg)
		}

		// move atoms randomly
		// makes atom result independent of what proc owns it via random->reset()


		if (style == RANDOM) {
		RanPark *random = new RanPark(lmp,1);

src/random_park.cpp

+26 −36

Original line number	Diff line number	Diff line
		@@ -95,54 +95,44 @@ void RanPark::reset(int seed_init)
		}

		/* ----------------------------------------------------------------------
		reset the seed based on atom position within box and ibase = caller seed
		combine 3 RNGs based on fractional position in box into one new seed
		reset the seed based on atom coords and ibase = caller seed
		use hash function, treating user seed and coords as sequence of input ints
		this is Jenkins One-at-a-time hash, see Wikipedia entry on hash tables
		------------------------------------------------------------------------- */

		void RanPark::reset(int ibase, double *coord)
		{
		// for orthogonal box, lamda = fractional position in box
		// for triclinic box, convert to lamda coords
		int i;

		double lamda[3];
		char str = (char ) &ibase;
		int n = sizeof(int);

		if (domain->triclinic == 0) {
		lamda[0] = (coord[0] - domain->boxlo[0]) / domain->prd[0];
		lamda[1] = (coord[1] - domain->boxlo[1]) / domain->prd[1];
		lamda[2] = (coord[2] - domain->boxlo[2]) / domain->prd[2];
		} else domain->x2lamda(coord,lamda);

		// seed 1,2,3 = combination of atom coord in each dim and user-input seed
		// map geometric extent into range of each of 3 RNGs
		// warm-up each RNG by calling it twice

		int seed1,seed2,seed3;
		unsigned int hash = 0;
		for (i = 0; i < n; i++) {
		hash += str[i];
		hash += (hash << 10);
		hash ^= (hash >> 6);
		}

		seed1 = static_cast<int> (lamda[0] * IM1);
		seed1 = (seed1+ibase) % IM1;
		seed1 = (seed1*IA1+IC1) % IM1;
		seed1 = (seed1*IA1+IC1) % IM1;
		str = (char *) coord;
		n = 3 * sizeof(double);
		for (i = 0; i < n; i++) {
		hash += str[i];
		hash += (hash << 10);
		hash ^= (hash >> 6);
		}

		seed2 = static_cast<int> (lamda[1] * IM2);
		seed2 = (seed2+ibase) % IM2;
		seed2 = (seed2*IA2+IC2) % IM2;
		seed2 = (seed2*IA2+IC2) % IM2;
		hash += (hash << 3);
		hash ^= (hash >> 11);
		hash += (hash << 15);

		seed3 = static_cast<int> (lamda[2] * IM3);
		seed3 = (seed3+ibase) % IM3;
		seed3 = (seed3*IA3+IC3) % IM3;
		seed3 = (seed3*IA3+IC3) % IM3;
		// keep 31 bits of unsigned int as new seed

		// fraction = 0-1 with giving each dim an equal weighting
		// use fraction to reset Park/Miller RNG seed
		// warm-up master RNG with new seed by calling it twice
		seed = hash & 0x7ffffff;

		double fraction = 1.0seed1/(3IM1) + 1.0seed2/(3IM2) + 1.0seed3/(3IM3);
		seed = static_cast<int> (fraction*IM) + 1;
		if (seed >= IM) seed = IM-1;
		// warm up the RNG

		uniform();
		uniform();
		for (i = 0; i < 5; i++) uniform();
		}

		/* ---------------------------------------------------------------------- */

src/random_park.h

+1 −0

Original line number	Diff line number	Diff line
		@@ -19,6 +19,7 @@
		namespace LAMMPS_NS {

		class RanPark : protected Pointers {
		friend class Set;
		public:
		RanPark(class LAMMPS *, int);
		double uniform();

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