diff --git a/src/USER-CUDA/pppm_cuda.cpp b/src/USER-CUDA/pppm_cuda.cpp index 8167eb1d72..bc623ed9cd 100644 --- a/src/USER-CUDA/pppm_cuda.cpp +++ b/src/USER-CUDA/pppm_cuda.cpp @@ -109,8 +109,7 @@ 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]; factors[0] = 2; @@ -648,9 +647,9 @@ 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 +746,11 @@ double sqk; double sum1,dot1,dot2; double numerator,denominator; - int nbx = static_cast ((g_ewald*xprd/(PI*nx_pppm)) * + int nbx = static_cast ((g_ewald*xprd/(MY_PI*nx_pppm)) * pow(-log(EPS_HOC),0.25)); - int nby = static_cast ((g_ewald*yprd/(PI*ny_pppm)) * + int nby = static_cast ((g_ewald*yprd/(MY_PI*ny_pppm)) * pow(-log(EPS_HOC),0.25)); - int nbz = static_cast ((g_ewald*zprd_slab/(PI*nz_pppm)) * + int nbz = static_cast ((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 +966,7 @@ else energy *= 0.5*volume; energy -= g_ewald*qsqsum/1.772453851 + - 0.5*PI*qsum*qsum / (g_ewald*g_ewald*volume); + 0.5*MY_PI*qsum*qsum / (g_ewald*g_ewald*volume); energy *= qqrd2e; } @@ -1728,11 +1727,11 @@ 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); }