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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11633 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-03-14 22:28:09 +00:00
parent 6f3d33368c
commit 7b291636cf
14 changed files with 384 additions and 143 deletions
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23
src/KSPACE/pppm.cpp
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@ -800,17 +800,17 @@ void PPPM::allocate()
fft1 = new FFT3d(lmp,world,nx_pppm,ny_pppm,nz_pppm,
nxlo_fft,nxhi_fft,nylo_fft,nyhi_fft,nzlo_fft,nzhi_fft,
nxlo_fft,nxhi_fft,nylo_fft,nyhi_fft,nzlo_fft,nzhi_fft,
0,0,&tmp);
0,0,&tmp,collective_flag);
fft2 = new FFT3d(lmp,world,nx_pppm,ny_pppm,nz_pppm,
nxlo_fft,nxhi_fft,nylo_fft,nyhi_fft,nzlo_fft,nzhi_fft,
nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in,
0,0,&tmp);
0,0,&tmp,collective_flag);
remap = new Remap(lmp,world,
nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in,
nxlo_fft,nxhi_fft,nylo_fft,nyhi_fft,nzlo_fft,nzhi_fft,
1,0,0,FFT_PRECISION);
1,0,0,FFT_PRECISION,collective_flag);
// create ghost grid object for rho and electric field communication
@ -1268,8 +1268,8 @@ void PPPM::adjust_gewald()
}
/* ----------------------------------------------------------------------
Calculate f(x) using Newton-Raphson solver
------------------------------------------------------------------------- */
calculate f(x) using Newton-Raphson solver
------------------------------------------------------------------------- */
double PPPM::newton_raphson_f()
{
@ -1287,9 +1287,9 @@ double PPPM::newton_raphson_f()
}
/* ----------------------------------------------------------------------
Calculate numerical derivative f'(x) using forward difference
[f(x + h) - f(x)] / h
------------------------------------------------------------------------- */
calculate numerical derivative f'(x) using forward difference
[f(x + h) - f(x)] / h
------------------------------------------------------------------------- */
double PPPM::derivf()
{
@ -1307,7 +1307,7 @@ double PPPM::derivf()
}
/* ----------------------------------------------------------------------
Calculate the final estimate of the accuracy
calculate the final estimate of the accuracy
------------------------------------------------------------------------- */
double PPPM::final_accuracy()
@ -1315,7 +1315,6 @@ double PPPM::final_accuracy()
double xprd = domain->xprd;
double yprd = domain->yprd;
double zprd = domain->zprd;
double zprd_slab = zprd*slab_volfactor;
bigint natoms = atom->natoms;
double df_kspace = compute_df_kspace();
@ -1323,7 +1322,7 @@ double PPPM::final_accuracy()
double df_rspace = 2.0 * q2_over_sqrt * exp(-g_ewald*g_ewald*cutoff*cutoff);
double df_table = estimate_table_accuracy(q2_over_sqrt,df_rspace);
double estimated_accuracy = sqrt(df_kspace*df_kspace + df_rspace*df_rspace +
df_table*df_table);
df_table*df_table);
return estimated_accuracy;
}
@ -3385,7 +3384,7 @@ void PPPM::poisson_groups(int AA_flag)
void PPPM::poisson_groups_triclinic()
{
int i,j,k,n;
int i,n;
// reuse memory (already declared)