Got rid of non-standard character and cleared unneeded spaces.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8772 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
pscrozi
@ -321,7 +321,7 @@ void PPPM::init()
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// calculate the final accuracy
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double estimated_accuracy = final_accuracy();
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// print stats
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int ngrid_max,nfft_both_max,nbuf_max;
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@ -456,7 +456,7 @@ void PPPM::setup()
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}
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}
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}
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if (differentiation_flag == 1) {
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compute_gf_ad();
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} else {
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@ -631,7 +631,7 @@ void PPPM::allocate()
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memory->create3d_offset(vdz_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out,
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nxlo_out,nxhi_out,"pppm:vdz_brick");
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}
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// summation coeffs
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memory->create(gf_b,order,"pppm:gf_b");
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@ -751,11 +751,11 @@ void PPPM::deallocate_peratom()
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if (differentiation_flag != 1)
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memory->destroy3d_offset(u_brick,nzlo_out,nylo_out,nxlo_out);
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memory->destroy(buf3);
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memory->destroy(buf4);
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}
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/* ----------------------------------------------------------------------
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set size of FFT grid (nx,ny,nz_pppm)
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------------------------------------------------------------------------- */
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@ -792,43 +792,43 @@ void PPPM::set_grid()
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// reduce it until accuracy target is met
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if (!gridflag) {
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if (differentiation_flag == 1) {
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h = h_x = h_y = h_z = 4.0/g_ewald;
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int count = 0;
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while (1) {
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// set grid dimension
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nx_pppm = static_cast<int> (xprd/h_x);
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ny_pppm = static_cast<int> (yprd/h_y);
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nz_pppm = static_cast<int> (zprd_slab/h_z);
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if (nx_pppm <= 1) nx_pppm = 2;
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if (ny_pppm <= 1) ny_pppm = 2;
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if (nz_pppm <= 1) nz_pppm = 2;
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//set local grid dimension
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int npey_fft,npez_fft;
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if (nz_pppm >= nprocs) {
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npey_fft = 1;
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npez_fft = nprocs;
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} else procs2grid2d(nprocs,ny_pppm,nz_pppm,&npey_fft,&npez_fft);
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int me_y = me % npey_fft;
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int me_z = me / npey_fft;
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nxlo_fft = 0;
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nxhi_fft = nx_pppm - 1;
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nylo_fft = me_y*ny_pppm/npey_fft;
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nyhi_fft = (me_y+1)*ny_pppm/npey_fft - 1;
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nzlo_fft = me_z*nz_pppm/npez_fft;
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nzhi_fft = (me_z+1)*nz_pppm/npez_fft - 1;
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double df_kspace = compute_df_kspace();
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count++;
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// break loop if the accuracy has been reached or
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// too many loops have been performed
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@ -1039,20 +1039,20 @@ double PPPM::estimate_ik_error(double h, double prd, bigint natoms)
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void PPPM::adjust_gewald()
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{
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double dx;
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for (int i = 0; i < LARGE; i++) {
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dx = newton_raphson_f() / derivf();
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g_ewald -= dx;
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g_ewald -= dx;
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if (fabs(newton_raphson_f()) < SMALL) return;
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}
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char str[128];
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sprintf(str, "Could not compute g_ewald");
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error->all(FLERR, str);
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}
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/* ----------------------------------------------------------------------
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Calculate f(x) using Newton<EFBFBD>Raphson solver
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Calculate f(x) using Newton-Raphson solver
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------------------------------------------------------------------------- */
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double PPPM::newton_raphson_f()
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@ -1102,12 +1102,12 @@ double PPPM::final_accuracy()
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double zprd = domain->zprd;
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double zprd_slab = zprd*slab_volfactor;
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bigint natoms = atom->natoms;
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double df_kspace = compute_df_kspace();
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double q2_over_sqrt = q2 / sqrt(natoms*cutoff*xprd*yprd*zprd_slab);
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double df_rspace = 2.0 * q2_over_sqrt * exp(-g_ewald*g_ewald*cutoff*cutoff);
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double df_table = estimate_table_accuracy(q2_over_sqrt,df_rspace);
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double estimated_accuracy = sqrt(df_kspace*df_kspace + df_rspace*df_rspace +
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double estimated_accuracy = sqrt(df_kspace*df_kspace + df_rspace*df_rspace +
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df_table*df_table);
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return estimated_accuracy;
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@ -1123,7 +1123,7 @@ void PPPM::set_fft_parameters()
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// nlo_in,nhi_in = lower/upper limits of the 3d sub-brick of
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// global PPPM grid that I own without ghost cells
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// for slab PPPM, assign z grid as if it were not extended
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nxlo_in = static_cast<int> (comm->xsplit[comm->myloc[0]] * nx_pppm);
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nxhi_in = static_cast<int> (comm->xsplit[comm->myloc[0]+1] * nx_pppm) - 1;
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@ -1133,7 +1133,7 @@ void PPPM::set_fft_parameters()
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nzlo_in = static_cast<int>
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(comm->zsplit[comm->myloc[2]] * nz_pppm/slab_volfactor);
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nzhi_in = static_cast<int>
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(comm->zsplit[comm->myloc[2]+1] * nz_pppm/slab_volfactor) - 1;
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(comm->zsplit[comm->myloc[2]+1] * nz_pppm/slab_volfactor) - 1;
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// nlower,nupper = stencil size for mapping particles to PPPM grid
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@ -1147,7 +1147,7 @@ void PPPM::set_fft_parameters()
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else shift = OFFSET;
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if (order % 2) shiftone = 0.0;
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else shiftone = 0.5;
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// nlo_out,nhi_out = lower/upper limits of the 3d sub-brick of
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// global PPPM grid that my particles can contribute charge to
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// effectively nlo_in,nhi_in + ghost cells
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@ -1172,7 +1172,7 @@ void PPPM::set_fft_parameters()
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sublo = domain->sublo_lamda;
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subhi = domain->subhi_lamda;
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}
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double xprd = prd[0];
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double yprd = prd[1];
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double zprd = prd[2];
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@ -1186,7 +1186,7 @@ void PPPM::set_fft_parameters()
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dist[1] = cuthalf/domain->prd[1];
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dist[2] = cuthalf/domain->prd[2];
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}
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int nlo,nhi;
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nlo = static_cast<int> ((sublo[0]-dist[0]-boxlo[0]) *
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@ -1226,7 +1226,7 @@ void PPPM::set_fft_parameters()
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// that overlay domain I own
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// proc in that direction tells me via sendrecv()
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// if no neighbor proc, value is from self since I have ghosts regardless
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int nplanes;
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MPI_Status status;
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@ -1271,7 +1271,7 @@ void PPPM::set_fft_parameters()
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&nzlo_ghost,1,MPI_INT,comm->procneigh[2][0],0,
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world,&status);
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else nzlo_ghost = nplanes;
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// decomposition of FFT mesh
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// global indices range from 0 to N-1
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// proc owns entire x-dimension, clump of columns in y,z dimensions
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@ -1299,7 +1299,7 @@ void PPPM::set_fft_parameters()
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nzhi_fft = (me_z+1)*nz_pppm/npez_fft - 1;
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// PPPM grid for this proc, including ghosts
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ngrid = (nxhi_out-nxlo_out+1) * (nyhi_out-nylo_out+1) *
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(nzhi_out-nzlo_out+1);
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@ -1393,7 +1393,7 @@ void PPPM::compute_gf_ik()
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if (triclinic == 0) prd = domain->prd;
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else prd = domain->prd_lamda;
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double xprd = prd[0];
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double yprd = prd[1];
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double zprd = prd[2];
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@ -1401,7 +1401,7 @@ void PPPM::compute_gf_ik()
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double unitkx = (MY_2PI/xprd);
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double unitky = (MY_2PI/yprd);
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double unitkz = (MY_2PI/zprd_slab);
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int nbx = static_cast<int> ((g_ewald*xprd/(MY_PI*nx_pppm)) *
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pow(-log(EPS_HOC),0.25));
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int nby = static_cast<int> ((g_ewald*yprd/(MY_PI*ny_pppm)) *
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@ -1643,7 +1643,7 @@ void PPPM::compute_sf_precoeff()
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if (argz != 0.0) wz0[i+2] = pow(sin(argz)/argz,order);
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argz = 0.5*qz1/nz_pppm;
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if (argz != 0.0) wz1[i+2] = pow(sin(argz)/argz,order);
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argz = 0.5*qz2/nz_pppm;
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argz = 0.5*qz2/nz_pppm;
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if (argz != 0.0) wz2[i+2] = pow(sin(argz)/argz,order);
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}
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@ -1681,8 +1681,6 @@ void PPPM::compute_sf_precoeff()
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}
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}
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/* ----------------------------------------------------------------------
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ghost-swap to accumulate full density in brick decomposition
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remap density from 3d brick decomposition to FFT decomposition
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