git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1388 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2008-01-18 17:18:46 +00:00
parent 89beb4487e
commit 17416f49f4
8 changed files with 36 additions and 42 deletions

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@ -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;
}
/* ---------------------------------------------------------------------- */

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@ -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);
}
}

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@ -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);

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@ -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);
unsigned int hash = 0;
for (i = 0; i < n; i++) {
hash += str[i];
hash += (hash << 10);
hash ^= (hash >> 6);
}
// 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
str = (char *) coord;
n = 3 * sizeof(double);
for (i = 0; i < n; i++) {
hash += str[i];
hash += (hash << 10);
hash ^= (hash >> 6);
}
int seed1,seed2,seed3;
hash += (hash << 3);
hash ^= (hash >> 11);
hash += (hash << 15);
seed1 = static_cast<int> (lamda[0] * IM1);
seed1 = (seed1+ibase) % IM1;
seed1 = (seed1*IA1+IC1) % IM1;
seed1 = (seed1*IA1+IC1) % IM1;
// keep 31 bits of unsigned int as new seed
seed2 = static_cast<int> (lamda[1] * IM2);
seed2 = (seed2+ibase) % IM2;
seed2 = (seed2*IA2+IC2) % IM2;
seed2 = (seed2*IA2+IC2) % IM2;
seed = hash & 0x7ffffff;
seed3 = static_cast<int> (lamda[2] * IM3);
seed3 = (seed3+ibase) % IM3;
seed3 = (seed3*IA3+IC3) % IM3;
seed3 = (seed3*IA3+IC3) % IM3;
// warm up the RNG
// 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
double fraction = 1.0*seed1/(3*IM1) + 1.0*seed2/(3*IM2) + 1.0*seed3/(3*IM3);
seed = static_cast<int> (fraction*IM) + 1;
if (seed >= IM) seed = IM-1;
uniform();
uniform();
for (i = 0; i < 5; i++) uniform();
}
/* ---------------------------------------------------------------------- */

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@ -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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@ -324,7 +324,7 @@ void Set::set(int keyword)
/* ----------------------------------------------------------------------
set an owned atom property randomly
set seed based on atom tag
makes atom's result independent of what proc owns it
make atom result independent of what proc owns it
------------------------------------------------------------------------- */
void Set::setrandom(int keyword)

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@ -170,6 +170,7 @@ void Velocity::create(int narg, char **arg)
// will never produce same V, independent of P
// GEOM = only loop over my atoms
// choose RNG for each atom based on its xyz coord (geometry)
// via random->reset()
// will always produce same V, independent of P
// adjust by factor for atom mass
// for 2d, set Vz to 0.0

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@ -100,7 +100,7 @@ void Verlet::setup()
ev_set(update->ntimestep);
force_clear();
if (force->pair) force->pair->compute(eflag,vflag);
if (atom->molecular) {