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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7133 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2011-10-20 00:11:49 +00:00
parent 55b951bed0
commit f90ce18f3d
83 changed files with 293 additions and 271 deletions
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21
src/USER-CUDA/pppm_cuda.cpp
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@ -61,8 +61,10 @@
#include "cuda_wrapper_cu.h"
#include "pppm_cuda_cu.h"
#include "cuda.h"
#include "math_const.h"
using namespace LAMMPS_NS;
using namespace MathConst;
#define MAXORDER 7
#define OFFSET 4096
@ -109,7 +111,6 @@ PPPMCuda::PPPMCuda(LAMMPS *lmp, int narg, char **arg) : PPPM(lmp, (narg==2?1:nar
if(narg>1)
precisionmodify=arg[1][0];
else precisionmodify='=';
PI = 4.0*atan(1.0);
nfactors = 3;
factors = new int[nfactors];
@ -648,9 +649,9 @@ void PPPMCuda::setup()
delvolinv = delxinv*delyinv*delzinv;
double unitkx = (2.0*PI/xprd);
double unitky = (2.0*PI/yprd);
double unitkz = (2.0*PI/zprd_slab);
double unitkx = (2.0*MY_PI/xprd);
double unitky = (2.0*MY_PI/yprd);
double unitkz = (2.0*MY_PI/zprd_slab);
// fkx,fky,fkz for my FFT grid pts
Cuda_PPPM_Setup_fkxyz_vg(nx_pppm, ny_pppm,nz_pppm,unitkx,unitky,unitkz,g_ewald);
@ -747,11 +748,11 @@ double sqk;
double sum1,dot1,dot2;
double numerator,denominator;
int nbx = static_cast<int> ((g_ewald*xprd/(PI*nx_pppm)) *
int nbx = static_cast<int> ((g_ewald*xprd/(MY_PI*nx_pppm)) *
pow(-log(EPS_HOC),0.25));
int nby = static_cast<int> ((g_ewald*yprd/(PI*ny_pppm)) *
int nby = static_cast<int> ((g_ewald*yprd/(MY_PI*ny_pppm)) *
pow(-log(EPS_HOC),0.25));
int nbz = static_cast<int> ((g_ewald*zprd_slab/(PI*nz_pppm)) *
int nbz = static_cast<int> ((g_ewald*zprd_slab/(MY_PI*nz_pppm)) *
pow(-log(EPS_HOC),0.25));
Cuda_PPPM_setup_greensfn(nx_pppm,ny_pppm,nz_pppm,unitkx,unitky,unitkz,g_ewald,
nbx,nby,nbz,xprd,yprd,zprd_slab);
@ -967,7 +968,7 @@ else
energy *= 0.5*volume;
energy -= g_ewald*qsqsum/1.772453851 +
0.5*PI*qsum*qsum / (g_ewald*g_ewald*volume);
MY_PI2*qsum*qsum / (g_ewald*g_ewald*volume);
energy *= qqrd2e;
}
@ -1728,11 +1729,11 @@ void PPPMCuda::slabcorr(int eflag)
// compute corrections
double e_slabcorr = 2.0*PI*dipole_all*dipole_all/volume;
double e_slabcorr = 2.0*MY_PI*dipole_all*dipole_all/volume;
if (eflag) energy += qqrd2e*scale * e_slabcorr;
double ffact = -4.0*PI*dipole_all/volume;
double ffact = -4.0*MY_PI*dipole_all/volume;
cuda_slabcorr_force(&cuda->shared_data,ffact);
}