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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14220 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2015-10-30 20:04:06 +00:00
parent 0aa77408f8
commit 354e20f431
1219 changed files with 10111 additions and 10111 deletions
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38
src/KSPACE/pppm.cpp
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@ -18,11 +18,11 @@
triclinic added by Stan Moore (SNL)
------------------------------------------------------------------------- */
#include "mpi.h"
#include "string.h"
#include "stdio.h"
#include "stdlib.h"
#include "math.h"
#include <mpi.h>
#include <string.h>
#include <stdio.h>
#include <stdlib.h>
#include <math.h>
#include "pppm.h"
#include "atom.h"
#include "comm.h"
@ -67,7 +67,7 @@ enum{FORWARD_IK,FORWARD_AD,FORWARD_IK_PERATOM,FORWARD_AD_PERATOM};
PPPM::PPPM(LAMMPS *lmp, int narg, char **arg) : KSpace(lmp, narg, arg)
{
if (narg < 1) error->all(FLERR,"Illegal kspace_style pppm command");
pppmflag = 1;
group_group_enable = 1;
@ -91,7 +91,7 @@ PPPM::PPPM(LAMMPS *lmp, int narg, char **arg) : KSpace(lmp, narg, arg)
vg = NULL;
fkx = fky = fkz = NULL;
sf_precoeff1 = sf_precoeff2 = sf_precoeff3 =
sf_precoeff1 = sf_precoeff2 = sf_precoeff3 =
sf_precoeff4 = sf_precoeff5 = sf_precoeff6 = NULL;
density_A_brick = density_B_brick = NULL;
@ -182,7 +182,7 @@ void PPPM::init()
"slab correction");
if (domain->dimension == 2) error->all(FLERR,
"Cannot use PPPM with 2d simulation");
if (comm->style != 0)
if (comm->style != 0)
error->universe_all(FLERR,"PPPM can only currently be used with "
"comm_style brick");
@ -304,7 +304,7 @@ void PPPM::init()
order--;
iteration++;
}
if (order < minorder) error->all(FLERR,"PPPM order < minimum allowed order");
if (!overlap_allowed && cgtmp->ghost_overlap())
error->all(FLERR,"PPPM grid stencil extends "
@ -623,11 +623,11 @@ void PPPM::compute(int eflag, int vflag)
qsum_qsq();
natoms_original = atom->natoms;
}
// return if there are no charges
if (qsqsum == 0.0) return;
// convert atoms from box to lamda coords
if (triclinic == 0) boxlo = domain->boxlo;
@ -673,7 +673,7 @@ void PPPM::compute(int eflag, int vflag)
// extra per-atom energy/virial communication
if (evflag_atom) {
if (differentiation_flag == 1 && vflag_atom)
if (differentiation_flag == 1 && vflag_atom)
cg_peratom->forward_comm(this,FORWARD_AD_PERATOM);
else if (differentiation_flag == 0)
cg_peratom->forward_comm(this,FORWARD_IK_PERATOM);
@ -1073,7 +1073,7 @@ void PPPM::set_grid_global()
}
// scale grid for triclinic skew
if (triclinic) {
double tmp[3];
tmp[0] = nx_pppm/xprd;
@ -1165,7 +1165,7 @@ double PPPM::compute_qopt()
{
double qopt = 0.0;
double *prd = domain->prd;
const double xprd = prd[0];
const double yprd = prd[1];
const double zprd = prd[2];
@ -1452,7 +1452,7 @@ void PPPM::set_grid_local()
nzhi_in = nzhi_out = nz_pppm - 1;
nzhi_out = MIN(nzhi_out,nz_pppm-1);
}
// decomposition of FFT mesh
// global indices range from 0 to N-1
// proc owns entire x-dimension, clumps of columns in y,z dimensions
@ -2772,7 +2772,7 @@ void PPPM::unpack_reverse(int flag, FFT_SCALAR *buf, int nlist, int *list)
FFT_SCALAR *dest = &density_brick[nzlo_out][nylo_out][nxlo_out];
for (int i = 0; i < nlist; i++)
dest[list[i]] += buf[i];
}
}
}
/* ----------------------------------------------------------------------
@ -3349,7 +3349,7 @@ void PPPM::poisson_groups(int AA_flag)
}
// triclinic system
if (triclinic) {
poisson_groups_triclinic();
return;
@ -3464,7 +3464,7 @@ void PPPM::slabcorr_groups(int groupbit_A, int groupbit_B, int AA_flag)
if (!((mask[i] & groupbit_A) && (mask[i] & groupbit_B)))
if (AA_flag) continue;
if (mask[i] & groupbit_A) {
if (mask[i] & groupbit_A) {
qsum_A += q[i];
dipole_A += q[i]*x[i][2];
dipole_r2_A += q[i]*x[i][2]*x[i][2];