git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1193 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
@ -35,9 +35,15 @@ using namespace LAMMPS_NS;
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ComputePressure::ComputePressure(LAMMPS *lmp, int narg, char **arg) :
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Compute(lmp, narg, arg)
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{
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if (narg != 4) error->all("Illegal compute pressure command");
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if (narg < 4) error->all("Illegal compute pressure command");
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if (igroup) error->all("Compute pressure must use group all");
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scalar_flag = vector_flag = 1;
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size_vector = 6;
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extensive = 0;
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pressflag = 1;
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timeflag = 1;
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// store temperature ID used by pressure computation
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// insure it is valid for temperature computation
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@ -53,13 +59,32 @@ ComputePressure::ComputePressure(LAMMPS *lmp, int narg, char **arg) :
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if (modify->compute[icompute]->tempflag == 0)
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error->all("Compute pressure temp ID does not compute temperature");
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// settings
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// process optional args
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scalar_flag = vector_flag = 1;
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size_vector = 6;
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extensive = 0;
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pressflag = 1;
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timeflag = 1;
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if (narg == 4) {
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keflag = 1;
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pairflag = 1;
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bondflag = angleflag = dihedralflag = improperflag = 1;
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fixflag = kspaceflag = 1;
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} else {
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keflag = 0;
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pairflag = 0;
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bondflag = angleflag = dihedralflag = improperflag = 0;
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fixflag = kspaceflag = 0;
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int iarg = 4;
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while (iarg < narg) {
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if (strcmp(arg[iarg],"ke") == 0) keflag = 1;
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else if (strcmp(arg[iarg],"pair") == 0) pairflag = 1;
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else if (strcmp(arg[iarg],"bond") == 0) bondflag = 1;
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else if (strcmp(arg[iarg],"angle") == 0) angleflag = 1;
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else if (strcmp(arg[iarg],"dihedral") == 0) dihedralflag = 1;
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else if (strcmp(arg[iarg],"improper") == 0) improperflag = 1;
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else if (strcmp(arg[iarg],"fix") == 0) fixflag = 1;
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else if (strcmp(arg[iarg],"kspace") == 0) kspaceflag = 1;
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else error->all("Illegal compute stress/atom command");
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iarg++;
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}
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}
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vector = new double[6];
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nvirial = 0;
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@ -95,34 +120,35 @@ void ComputePressure::init()
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nvirial = 0;
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vptr = NULL;
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if (force->pair) nvirial++;
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if (atom->molecular && force->bond) nvirial++;
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if (atom->molecular && force->angle) nvirial++;
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if (atom->molecular && force->dihedral) nvirial++;
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if (atom->molecular && force->improper) nvirial++;
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for (int i = 0; i < modify->nfix; i++)
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if (modify->fix[i]->virial_flag) nvirial++;
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if (pairflag && force->pair) nvirial++;
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if (bondflag && atom->molecular && force->bond) nvirial++;
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if (angleflag && atom->molecular && force->angle) nvirial++;
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if (dihedralflag && atom->molecular && force->dihedral) nvirial++;
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if (improperflag && atom->molecular && force->improper) nvirial++;
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if (fixflag)
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for (int i = 0; i < modify->nfix; i++)
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if (modify->fix[i]->virial_flag) nvirial++;
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if (nvirial) {
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vptr = new double*[nvirial];
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nvirial = 0;
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if (force->pair) vptr[nvirial++] = force->pair->virial;
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if (force->bond) vptr[nvirial++] = force->bond->virial;
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if (force->angle) vptr[nvirial++] = force->angle->virial;
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if (force->dihedral) vptr[nvirial++] = force->dihedral->virial;
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if (force->improper) vptr[nvirial++] = force->improper->virial;
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for (int i = 0; i < modify->nfix; i++)
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if (modify->fix[i]->virial_flag)
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vptr[nvirial++] = modify->fix[i]->virial;
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if (pairflag && force->pair) vptr[nvirial++] = force->pair->virial;
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if (bondflag && force->bond) vptr[nvirial++] = force->bond->virial;
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if (angleflag && force->angle) vptr[nvirial++] = force->angle->virial;
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if (dihedralflag && force->dihedral)
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vptr[nvirial++] = force->dihedral->virial;
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if (improperflag && force->improper)
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vptr[nvirial++] = force->improper->virial;
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if (fixflag)
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for (int i = 0; i < modify->nfix; i++)
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if (modify->fix[i]->virial_flag)
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vptr[nvirial++] = modify->fix[i]->virial;
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}
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// flag Kspace contribution separately, since not summed across procs
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kspaceflag = 0;
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if (force->kspace) {
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kspaceflag = 1;
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kspace_virial = force->kspace->virial;
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}
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if (kspaceflag && force->kspace) kspace_virial = force->kspace->virial;
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else kspace_virial = NULL;
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}
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/* ----------------------------------------------------------------------
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@ -135,13 +161,19 @@ double ComputePressure::compute_scalar()
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if (dimension == 3) {
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inv_volume = 1.0 / (domain->xprd * domain->yprd * domain->zprd);
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virial_compute(3,3);
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scalar = (temperature->dof * boltz * temperature->scalar +
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virial[0] + virial[1] + virial[2]) / 3.0 * inv_volume * nktv2p;
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if (keflag)
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scalar = (temperature->dof * boltz * temperature->scalar +
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virial[0] + virial[1] + virial[2]) / 3.0 * inv_volume * nktv2p;
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else
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scalar = (virial[0] + virial[1] + virial[2]) / 3.0 * inv_volume * nktv2p;
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} else {
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inv_volume = 1.0 / (domain->xprd * domain->yprd);
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virial_compute(2,2);
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scalar = (temperature->dof * boltz * temperature->scalar +
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virial[0] + virial[1]) / 2.0 * inv_volume * nktv2p;
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if (keflag)
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scalar = (temperature->dof * boltz * temperature->scalar +
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virial[0] + virial[1]) / 2.0 * inv_volume * nktv2p;
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else
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scalar = (virial[0] + virial[1]) / 2.0 * inv_volume * nktv2p;
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}
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return scalar;
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@ -157,16 +189,26 @@ void ComputePressure::compute_vector()
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if (dimension == 3) {
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inv_volume = 1.0 / (domain->xprd * domain->yprd * domain->zprd);
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virial_compute(6,3);
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double *ke_tensor = temperature->vector;
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for (int i = 0; i < 6; i++)
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vector[i] = (ke_tensor[i] + virial[i]) * inv_volume * nktv2p;
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if (keflag) {
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double *ke_tensor = temperature->vector;
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for (int i = 0; i < 6; i++)
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vector[i] = (ke_tensor[i] + virial[i]) * inv_volume * nktv2p;
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} else
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for (int i = 0; i < 6; i++)
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vector[i] = virial[i] * inv_volume * nktv2p;
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} else {
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inv_volume = 1.0 / (domain->xprd * domain->yprd);
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virial_compute(4,2);
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double *ke_tensor = temperature->vector;
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vector[0] = (ke_tensor[0] + virial[0]) * inv_volume * nktv2p;
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vector[1] = (ke_tensor[1] + virial[1]) * inv_volume * nktv2p;
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vector[3] = (ke_tensor[3] + virial[3]) * inv_volume * nktv2p;
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if (keflag) {
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double *ke_tensor = temperature->vector;
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vector[0] = (ke_tensor[0] + virial[0]) * inv_volume * nktv2p;
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vector[1] = (ke_tensor[1] + virial[1]) * inv_volume * nktv2p;
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vector[3] = (ke_tensor[3] + virial[3]) * inv_volume * nktv2p;
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} else {
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vector[0] = virial[0] * inv_volume * nktv2p;
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vector[1] = virial[1] * inv_volume * nktv2p;
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vector[3] = virial[3] * inv_volume * nktv2p;
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}
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}
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}
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@ -193,7 +235,7 @@ void ComputePressure::virial_compute(int n, int ndiag)
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// KSpace virial contribution is already summed across procs
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if (force->kspace)
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if (kspace_virial)
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for (i = 0; i < n; i++) virial[i] += kspace_virial[i];
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// LJ long-range tail correction
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