mirror of https://github.com/lammps/lammps.git
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7790 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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sjplimp
parent
9add1067ad
commit
0ffe33f6c8
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@ -121,7 +121,8 @@ void PPPMGPU::init()
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return;
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}
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// GPU precision specific init.
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// GPU precision specific init
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if (order>8)
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error->all(FLERR,"Cannot use order greater than 8 with pppm/gpu.");
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PPPM_GPU_API(clear)(poisson_time);
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@ -152,8 +153,18 @@ void PPPMGPU::init()
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void PPPMGPU::compute(int eflag, int vflag)
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{
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if (im_real_space)
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return;
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if (im_real_space) return;
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// set energy/virial flags
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// invoke allocate_peratom() if needed for first time
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if (eflag || vflag) ev_setup(eflag,vflag);
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else evflag = eflag_global = vflag_global = eflag_atom = vflag_atom = 0;
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if (!peratom_allocate_flag && (eflag_atom || vflag_atom)) {
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allocate_peratom();
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peratom_allocate_flag = 1;
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}
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bool success = true;
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int flag=PPPM_GPU_API(spread)(neighbor->ago, atom->nlocal, atom->nlocal +
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@ -175,9 +186,6 @@ void PPPMGPU::compute(int eflag, int vflag)
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domain->x2lamda(atom->nlocal);
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}
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energy = 0.0;
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if (vflag) for (i = 0; i < 6; i++) virial[i] = 0.0;
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double t3=MPI_Wtime();
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// all procs communicate density values from their ghost cells
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@ -190,7 +198,7 @@ void PPPMGPU::compute(int eflag, int vflag)
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// portion of e_long on this proc's FFT grid
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// return gradients (electric fields) in 3d brick decomposition
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poisson(eflag,vflag);
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poisson();
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// all procs communicate E-field values to fill ghost cells
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// surrounding their 3d bricks
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@ -206,7 +214,7 @@ void PPPMGPU::compute(int eflag, int vflag)
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// sum energy across procs and add in volume-dependent term
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if (eflag) {
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if (eflag_global) {
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double energy_all;
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MPI_Allreduce(&energy,&energy_all,1,MPI_DOUBLE,MPI_SUM,world);
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energy = energy_all;
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@ -219,7 +227,7 @@ void PPPMGPU::compute(int eflag, int vflag)
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// sum virial across procs
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if (vflag) {
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if (vflag_global) {
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double virial_all[6];
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MPI_Allreduce(virial,virial_all,6,MPI_DOUBLE,MPI_SUM,world);
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for (i = 0; i < 6; i++) virial[i] = 0.5*qscale*volume*virial_all[i];
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@ -227,14 +235,13 @@ void PPPMGPU::compute(int eflag, int vflag)
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// 2d slab correction
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if (slabflag) slabcorr(eflag);
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if (slabflag) slabcorr();
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// convert atoms back from lamda to box coords
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if (triclinic) domain->lamda2x(atom->nlocal);
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if (kspace_split)
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PPPM_GPU_API(forces)(atom->f);
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if (kspace_split) PPPM_GPU_API(forces)(atom->f);
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}
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/* ----------------------------------------------------------------------
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@ -690,7 +697,7 @@ void PPPMGPU::fillbrick()
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FFT-based Poisson solver
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------------------------------------------------------------------------- */
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void PPPMGPU::poisson(int eflag, int vflag)
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void PPPMGPU::poisson()
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{
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int i,j,k,n;
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double eng;
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@ -710,13 +717,13 @@ void PPPMGPU::poisson(int eflag, int vflag)
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double scaleinv = 1.0/(nx_pppm*ny_pppm*nz_pppm);
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double s2 = scaleinv*scaleinv;
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if (eflag || vflag) {
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if (vflag) {
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if (eflag_global || vflag_global) {
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if (vflag_global) {
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n = 0;
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for (i = 0; i < nfft; i++) {
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eng = s2 * greensfn[i] * (work1[n]*work1[n] + work1[n+1]*work1[n+1]);
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for (j = 0; j < 6; j++) virial[j] += eng*vg[i][j];
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energy += eng;
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if (eflag_global) energy += eng;
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n += 2;
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}
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} else {
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@ -820,8 +827,10 @@ FFT_SCALAR ***PPPMGPU::create_3d_offset(int n1lo, int n1hi, int n2lo, int n2hi,
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int n2 = n2hi - n2lo + 1;
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int n3 = n3hi - n3lo + 1;
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FFT_SCALAR **plane = (FFT_SCALAR **)memory->smalloc(n1*n2*sizeof(FFT_SCALAR *),name);
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FFT_SCALAR ***array = (FFT_SCALAR ***)memory->smalloc(n1*sizeof(FFT_SCALAR **),name);
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FFT_SCALAR **plane = (FFT_SCALAR **)
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memory->smalloc(n1*n2*sizeof(FFT_SCALAR *),name);
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FFT_SCALAR ***array = (FFT_SCALAR ***)
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memory->smalloc(n1*sizeof(FFT_SCALAR **),name);
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int n = 0;
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for (i = 0; i < n1; i++) {
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@ -886,7 +895,6 @@ void PPPMGPU::timing(int n, double &time3d, double &time1d) {
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void PPPMGPU::setup()
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{
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if (im_real_space)
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return;
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if (im_real_space) return;
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PPPM::setup();
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}
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@ -1,4 +1,4 @@
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ndoc/* ----------------------------------------------------------------------
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/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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@ -43,12 +43,12 @@ class PPPMGPU : public PPPM {
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virtual void deallocate();
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virtual void brick2fft();
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virtual void fillbrick();
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virtual void poisson(int, int);
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virtual void poisson();
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double poisson_time;
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FFT_SCALAR ***create_3d_offset(int, int, int, int, int, int, const char *,
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FFT_SCALAR *, int);
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FFT_SCALAR *, int);
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void destroy_3d_offset(FFT_SCALAR ***, int, int);
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};
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