jianmu
/
lammps
forked from lijiext/lammps
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15044 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2016-05-12 14:16:38 +00:00
parent 58befb3a2e
commit 3fc88d9205
2 changed files with 7 additions and 1 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

6
src/USER-DPD/atom_vec_dpd.cpp
View File

@ -43,6 +43,7 @@ AtomVecDPD::AtomVecDPD(LAMMPS *lmp) : AtomVec(lmp)
size_data_vel = 4; size_data_vel = 4;
xcol_data = 4; // 1=id 2=type 3=dpdTheta 4=x xcol_data = 4; // 1=id 2=type 3=dpdTheta 4=x
atom->rho_flag = 1;
atom->dpd_flag = 1; atom->dpd_flag = 1;
} }
@ -68,6 +69,7 @@ void AtomVecDPD::grow(int n)
v = memory->grow(atom->v,nmax,3,"atom:v"); v = memory->grow(atom->v,nmax,3,"atom:v");
f = memory->grow(atom->f,nmax*comm->nthreads,3,"atom:f"); f = memory->grow(atom->f,nmax*comm->nthreads,3,"atom:f");
rho = memory->grow(atom->rho, nmax, "atom:rho");
dpdTheta = memory->grow(atom->dpdTheta, nmax, "atom:dpdTheta"); dpdTheta = memory->grow(atom->dpdTheta, nmax, "atom:dpdTheta");
uCond = memory->grow(atom->uCond,nmax,"atom:uCond"); uCond = memory->grow(atom->uCond,nmax,"atom:uCond");
uMech = memory->grow(atom->uMech,nmax,"atom:uMech"); uMech = memory->grow(atom->uMech,nmax,"atom:uMech");
@ -88,6 +90,7 @@ void AtomVecDPD::grow_reset()
tag = atom->tag; type = atom->type; tag = atom->tag; type = atom->type;
mask = atom->mask; image = atom->image; mask = atom->mask; image = atom->image;
x = atom->x; v = atom->v; f = atom->f; x = atom->x; v = atom->v; f = atom->f;
rho = atom->rho;
dpdTheta = atom->dpdTheta; dpdTheta = atom->dpdTheta;
uCond = atom->uCond; uCond = atom->uCond;
uMech = atom->uMech; uMech = atom->uMech;
@ -735,6 +738,7 @@ void AtomVecDPD::create_atom(int itype, double *coord)
v[nlocal][0] = 0.0; v[nlocal][0] = 0.0;
v[nlocal][1] = 0.0; v[nlocal][1] = 0.0;
v[nlocal][2] = 0.0; v[nlocal][2] = 0.0;
rho[nlocal] = 0.0;
dpdTheta[nlocal] = 0.0; dpdTheta[nlocal] = 0.0;
uCond[nlocal] = 0.0; uCond[nlocal] = 0.0;
uMech[nlocal] = 0.0; uMech[nlocal] = 0.0;
@ -774,6 +778,7 @@ void AtomVecDPD::data_atom(double *coord, tagint imagetmp, char **values)
v[nlocal][1] = 0.0; v[nlocal][1] = 0.0;
v[nlocal][2] = 0.0; v[nlocal][2] = 0.0;
rho[nlocal] = 0.0;
uCond[nlocal] = 0.0; uCond[nlocal] = 0.0;
uMech[nlocal] = 0.0; uMech[nlocal] = 0.0;
@ -861,6 +866,7 @@ bigint AtomVecDPD::memory_usage()
if (atom->memcheck("x")) bytes += memory->usage(x,nmax,3); if (atom->memcheck("x")) bytes += memory->usage(x,nmax,3);
if (atom->memcheck("v")) bytes += memory->usage(v,nmax,3); if (atom->memcheck("v")) bytes += memory->usage(v,nmax,3);
if (atom->memcheck("f")) bytes += memory->usage(f,nmax*comm->nthreads,3); if (atom->memcheck("f")) bytes += memory->usage(f,nmax*comm->nthreads,3);
if (atom->memcheck("rho")) bytes += memory->usage(rho,nmax);
if (atom->memcheck("dpdTheta")) bytes += memory->usage(dpdTheta,nmax); if (atom->memcheck("dpdTheta")) bytes += memory->usage(dpdTheta,nmax);
if (atom->memcheck("uCond")) bytes += memory->usage(uCond,nmax); if (atom->memcheck("uCond")) bytes += memory->usage(uCond,nmax);
if (atom->memcheck("uMech")) bytes += memory->usage(uMech,nmax); if (atom->memcheck("uMech")) bytes += memory->usage(uMech,nmax);

2
src/USER-DPD/atom_vec_dpd.h
View File

@ -58,7 +58,7 @@ class AtomVecDPD : public AtomVec {
void write_data(FILE *, int, double **); void write_data(FILE *, int, double **);
int write_data_hybrid(FILE *, double *); int write_data_hybrid(FILE *, double *);
bigint memory_usage(); bigint memory_usage();
double *uCond,*uMech,*dpdTheta; double *uCond,*uMech,*dpdTheta,*rho;
double *duCond,*duMech; double *duCond,*duMech;
protected: protected: