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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@622 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2007-06-20 13:17:59 +00:00
parent bde732bced
commit aaed6ebc33
131 changed files with 4277 additions and 2222 deletions
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18
src/DPD/atom_vec_dpd.cpp
View File

@ -39,23 +39,6 @@ AtomVecDPD::AtomVecDPD(LAMMPS *lmp, int narg, char **arg) :
xcol_data = 3;
}
/* ----------------------------------------------------------------------
zero auxiliary data for n ghost atoms
data in border(), not including x,tag,type,mask
grow() is here since zero_ghost called first in hybrid::unpack_border()
------------------------------------------------------------------------- */
void AtomVecDPD::zero_ghost(int n, int first)
{
int last = first + n;
for (int i = first; i < last; i++) {
if (i == nmax) atom->avec->grow(0);
v[i][0] = 0.0;
v[i][1] = 0.0;
v[i][2] = 0.0;
}
}
/* ---------------------------------------------------------------------- */
int AtomVecDPD::pack_comm(int n, int *list, double *buf,
@ -225,4 +208,3 @@ int AtomVecDPD::unpack_border_one(int i, double *buf)
v[i][2] = buf[2];
return 3;
}

30
src/DPD/pair_dpd.cpp
View File

@ -147,21 +147,13 @@ void PairDPD::compute(int eflag, int vflag)
}
if (vflag == 1) {
if (newton_pair || j < nlocal) {
virial[0] += delx*delx*fforce;
virial[1] += dely*dely*fforce;
virial[2] += delz*delz*fforce;
virial[3] += delx*dely*fforce;
virial[4] += delx*delz*fforce;
virial[5] += dely*delz*fforce;
} else {
virial[0] += 0.5*delx*delx*fforce;
virial[1] += 0.5*dely*dely*fforce;
virial[2] += 0.5*delz*delz*fforce;
virial[3] += 0.5*delx*dely*fforce;
virial[4] += 0.5*delx*delz*fforce;
virial[5] += 0.5*dely*delz*fforce;
}
if (newton_pair == 0 && j >= nlocal) fforce *= 0.5;
virial[0] += delx*delx*fforce;
virial[1] += dely*dely*fforce;
virial[2] += delz*delz*fforce;
virial[3] += delx*dely*fforce;
virial[4] += delx*delz*fforce;
virial[5] += dely*delz*fforce;
}
}
}
@ -277,14 +269,14 @@ double PairDPD::init_one(int i, int j)
void PairDPD::init_style()
{
// check that atom style is dpd
// check that atom style is dpd or hybrid with dpd
// else compute() will not have ghost atom velocities
if (atom->check_style("dpd") == 0)
error->all("Must use atom style dpd with pair style dpd");
if (atom->style_match("dpd") == 0)
error->all("Pair style dpd requires atom style dpd");
// if newton off, forces between atoms ij will be double computed
// using different random numbers
// using different random numbers
if (force->newton_pair == 0 && comm->me == 0) error->warning(
"DPD potential needs newton pair on for momentum conservation");