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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10130 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2013-06-27 23:50:33 +00:00
parent 1e4b3bcf87
commit 440d389779
4 changed files with 4378 additions and 4367 deletions
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14
src/KSPACE/pppm.cpp
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@ -297,6 +297,7 @@ void PPPM::init()
error->warning(FLERR,"Reducing PPPM order b/c stencil extends "
"beyond nearest neighbor processor");
if (stagger_flag && !differentiation_flag) compute_gf_denom();
set_grid_global();
set_grid_local();
if (overlap_allowed) break;
@ -780,7 +781,7 @@ void PPPM::allocate()
// summation coeffs
memory->create(gf_b,order,"pppm:gf_b");
if (!stagger_flag) memory->create(gf_b,order,"pppm:gf_b");
memory->create2d_offset(rho1d,3,-order/2,order/2,"pppm:rho1d");
memory->create2d_offset(drho1d,3,-order/2,order/2,"pppm:drho1d");
memory->create2d_offset(rho_coeff,order,(1-order)/2,order/2,"pppm:rho_coeff");
@ -866,6 +867,7 @@ void PPPM::deallocate()
}
memory->destroy(gf_b);
if (stagger_flag) gf_b = NULL;
memory->destroy2d_offset(rho1d,-order/2);
memory->destroy2d_offset(drho1d,-order/2);
memory->destroy2d_offset(rho_coeff,(1-order)/2);
@ -982,7 +984,7 @@ void PPPM::set_grid_global()
if (!gridflag) {
if (differentiation_flag == 1) {
if (differentiation_flag == 1 || stagger_flag) {
h = h_x = h_y = h_z = 4.0/g_ewald;
int count = 0;
@ -1131,7 +1133,7 @@ double PPPM::compute_df_kspace()
double zprd_slab = zprd*slab_volfactor;
bigint natoms = atom->natoms;
double df_kspace = 0.0;
if (differentiation_flag == 1) {
if (differentiation_flag == 1 || stagger_flag) {
double qopt = compute_qopt();
df_kspace = sqrt(qopt/natoms)*q2/(xprd*yprd*zprd_slab);
} else {
@ -1420,6 +1422,12 @@ void PPPM::set_grid_local()
nzlo_out = nlo + nlower;
nzhi_out = nhi + nupper;
if (stagger_flag) {
nxhi_out++;
nyhi_out++;
nzhi_out++;
}
// for slab PPPM, change the grid boundary for processors at +z end
// to include the empty volume between periodically repeating slabs
// for slab PPPM, want charge data communicated from -z proc to +z proc,

4
src/KSPACE/pppm.h
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@ -120,8 +120,8 @@ class PPPM : public KSpace {
int factorable(int);
double compute_df_kspace();
double estimate_ik_error(double, double, bigint);
double compute_qopt();
void compute_gf_denom();
virtual double compute_qopt();
virtual void compute_gf_denom();
virtual void compute_gf_ik();
virtual void compute_gf_ad();
void compute_sf_precoeff();

1
src/kspace.cpp
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@ -37,6 +37,7 @@ KSpace::KSpace(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
ewaldflag = pppmflag = msmflag = dispersionflag = tip4pflag = dipoleflag = 0;
compute_flag = 1;
group_group_enable = 0;
stagger_flag = 0;
order = 5;
gridflag = 0;

2
src/kspace.h
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@ -69,6 +69,8 @@ class KSpace : protected Pointers {
int compute_flag; // 0 if skip compute()
int fftbench; // 0 if skip FFT timing
int stagger_flag; // 1 if using staggered PPPM grids
KSpace(class LAMMPS *, int, char **);
virtual ~KSpace();
void triclinic_check();