ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7303 f3b2605a-c512-4ea7-a41b-209d697bcdaa

Browse Source
This commit is contained in:
sjplimp
2011-12-08 00:32:34 +00:00
parent 65c85ffb99
commit 9224da83ab
16 changed files with 717 additions and 43 deletions
Download Patch File Download Diff File Expand all files Collapse all files

14
src/KSPACE/pppm.cpp
View File

@ -115,7 +115,8 @@ void PPPM::init()
if (domain->triclinic)
error->all(FLERR,"Cannot (yet) use PPPM with triclinic box");
if (domain->dimension == 2) error->all(FLERR,"Cannot use PPPM with 2d simulation");
if (domain->dimension == 2) error->all(FLERR,
"Cannot use PPPM with 2d simulation");
if (!atom->q_flag) error->all(FLERR,"Kspace style requires atom attribute q");
@ -186,8 +187,8 @@ void PPPM::init()
// if we have a /proxy pppm version check if the pair style is compatible
if ( (strcmp(force->kspace_style,"pppm/proxy") == 0) ||
(strcmp(force->kspace_style,"pppm/tip4p/proxy") == 0) ) {
if ((strcmp(force->kspace_style,"pppm/proxy") == 0) ||
(strcmp(force->kspace_style,"pppm/tip4p/proxy") == 0) ) {
if (force->pair == NULL)
error->all(FLERR,"KSpace style is incompatible with Pair style");
if (strstr(force->pair_style,"pppm/") == NULL )
@ -1507,7 +1508,8 @@ void PPPM::particle_map()
if (nx+nlower < nxlo_out || nx+nupper > nxhi_out ||
ny+nlower < nylo_out || ny+nupper > nyhi_out ||
nz+nlower < nzlo_out || nz+nupper > nzhi_out) flag = 1;
nz+nlower < nzlo_out || nz+nupper > nzhi_out)
flag = 1;
}
if (flag) error->one(FLERR,"Out of range atoms - cannot compute PPPM");
@ -1527,7 +1529,8 @@ void PPPM::make_rho()
// clear 3d density array
memset(&(density_brick[nzlo_out][nylo_out][nxlo_out]),0,ngrid*sizeof(FFT_SCALAR));
memset(&(density_brick[nzlo_out][nylo_out][nxlo_out]),0,
ngrid*sizeof(FFT_SCALAR));
// loop over my charges, add their contribution to nearby grid points
// (nx,ny,nz) = global coords of grid pt to "lower left" of charge
@ -1784,6 +1787,7 @@ void PPPM::procs2grid2d(int nprocs, int nx, int ny, int *px, int *py)
charge assignment into rho1d
dx,dy,dz = distance of particle from "lower left" grid point
------------------------------------------------------------------------- */
void PPPM::compute_rho1d(const FFT_SCALAR &dx, const FFT_SCALAR &dy,
const FFT_SCALAR &dz)
{