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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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39
src/compute_temp_ramp.cpp
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@ -139,7 +139,7 @@ void ComputeTempRamp::recount()
double ComputeTempRamp::compute_scalar()
{
double fraction,vramp,vtmp[3];
double fraction,vramp,vthermal[3];
double **x = atom->x;
double **v = atom->v;
@ -156,15 +156,16 @@ double ComputeTempRamp::compute_scalar()
fraction = MAX(fraction,0.0);
fraction = MIN(fraction,1.0);
vramp = v_lo + fraction*(v_hi - v_lo);
vtmp[0] = v[i][0];
vtmp[1] = v[i][1];
vtmp[2] = v[i][2];
vtmp[v_dim] -= vramp;
vthermal[0] = v[i][0];
vthermal[1] = v[i][1];
vthermal[2] = v[i][2];
vthermal[v_dim] -= vramp;
if (mass)
t += (vtmp[0]*vtmp[0] + vtmp[1]*vtmp[1] + vtmp[2]*vtmp[2]) *
mass[type[i]];
t += (vthermal[0]*vthermal[0] + vthermal[1]*vthermal[1] +
vthermal[2]*vthermal[2]) * mass[type[i]];
else
t += (vtmp[0]*vtmp[0] + vtmp[1]*vtmp[1] + vtmp[2]*vtmp[2]) * rmass[i];
t += (vthermal[0]*vthermal[0] + vthermal[1]*vthermal[1] +
vthermal[2]*vthermal[2]) * rmass[i];
}
MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
@ -178,7 +179,7 @@ double ComputeTempRamp::compute_scalar()
void ComputeTempRamp::compute_vector()
{
int i;
double fraction,vramp,vtmp[3];
double fraction,vramp,vthermal[3];
double **x = atom->x;
double **v = atom->v;
@ -197,19 +198,19 @@ void ComputeTempRamp::compute_vector()
fraction = MAX(fraction,0.0);
fraction = MIN(fraction,1.0);
vramp = v_lo + fraction*(v_hi - v_lo);
vtmp[0] = v[i][0];
vtmp[1] = v[i][1];
vtmp[2] = v[i][2];
vtmp[v_dim] -= vramp;
vthermal[0] = v[i][0];
vthermal[1] = v[i][1];
vthermal[2] = v[i][2];
vthermal[v_dim] -= vramp;
if (mass) massone = mass[type[i]];
else massone = rmass[i];
t[0] += massone * vtmp[0]*vtmp[0];
t[1] += massone * vtmp[1]*vtmp[1];
t[2] += massone * vtmp[2]*vtmp[2];
t[3] += massone * vtmp[0]*vtmp[1];
t[4] += massone * vtmp[0]*vtmp[2];
t[5] += massone * vtmp[1]*vtmp[2];
t[0] += massone * vthermal[0]*vthermal[0];
t[1] += massone * vthermal[1]*vthermal[1];
t[2] += massone * vthermal[2]*vthermal[2];
t[3] += massone * vthermal[0]*vthermal[1];
t[4] += massone * vthermal[0]*vthermal[2];
t[5] += massone * vthermal[1]*vthermal[2];
}
MPI_Allreduce(t,vector,6,MPI_DOUBLE,MPI_SUM,world);