mirror of https://github.com/lammps/lammps.git
270 lines
6.4 KiB
Plaintext
270 lines
6.4 KiB
Plaintext
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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Original Version:
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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See the README file in the top-level LAMMPS directory.
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-----------------------------------------------------------------------
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USER-CUDA Package and associated modifications:
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https://sourceforge.net/projects/lammpscuda/
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Christian Trott, christian.trott@tu-ilmenau.de
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Lars Winterfeld, lars.winterfeld@tu-ilmenau.de
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Theoretical Physics II, University of Technology Ilmenau, Germany
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See the README file in the USER-CUDA directory.
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This software is distributed under the GNU General Public License.
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------------------------------------------------------------------------- */
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extern __shared__ X_FLOAT sharedmem[];
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#define BIG 1e10
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__global__ void Domain_PBC_Kernel(int deform_remap,int deform_groupbit,int box_change)
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{
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int idim,otherdims;
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int i=(blockIdx.x*gridDim.y+blockIdx.y)*blockDim.x+threadIdx.x;
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X_FLOAT lo[3];
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X_FLOAT hi[3];
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X_FLOAT* period;
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if (_triclinic == 0) {
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lo[0] = _boxlo[0];
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lo[1] = _boxlo[1];
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lo[2] = _boxlo[2];
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hi[0] = _boxhi[0];
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hi[1] = _boxhi[1];
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hi[2] = _boxhi[2];
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period = _prd;
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} else {
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lo[0] = _boxlo_lamda[0];
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lo[1] = _boxlo_lamda[1];
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lo[2] = _boxlo_lamda[2];
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hi[0] = _boxhi_lamda[0];
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hi[1] = _boxhi_lamda[1];
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hi[2] = _boxhi_lamda[2];
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period = _prd_lamda;
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}
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X_FLOAT tmpx=X_F(0.5)*(hi[0]+lo[0]);
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X_FLOAT tmpy=X_F(0.5)*(hi[1]+lo[1]);
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X_FLOAT tmpz=X_F(0.5)*(hi[2]+lo[2]);
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X_FLOAT* buf=(X_FLOAT*) _buffer;
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buf+=blockIdx.x*gridDim.y+blockIdx.y;
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buf[0]=tmpx;
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buf+=gridDim.x*gridDim.y;
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buf[0]=tmpx;
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buf+=gridDim.x*gridDim.y;
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buf[0]=tmpy;
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buf+=gridDim.x*gridDim.y;
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buf[0]=tmpy;
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buf+=gridDim.x*gridDim.y;
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buf[0]=tmpz;
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buf+=gridDim.x*gridDim.y;
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buf[0]=tmpz;
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if(i<_nlocal)
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{
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if (_periodicity[0]) {
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if (_x[i] < lo[0]) {
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_x[i] += period[0];
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if (deform_remap && _mask[i] & deform_groupbit) _v[i] += _h_rate[0];
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idim = _image[i] & 1023;
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otherdims = _image[i] ^ idim;
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idim--;
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idim &= 1023;
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_image[i] = otherdims | idim;
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}
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if (_x[i] >= hi[0]) {
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_x[i] -= period[0];
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_x[i] = MAX(_x[i],lo[0]);
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if (deform_remap && _mask[i] & deform_groupbit) _v[i] -= _h_rate[0];
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idim = _image[i] & 1023;
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otherdims = _image[i] ^ idim;
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idim++;
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idim &= 1023;
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_image[i] = otherdims | idim;
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}
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}
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if (_periodicity[1]) {
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if (_x[i+_nmax] < lo[1]) {
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_x[i+_nmax] += period[1];
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if (deform_remap && _mask[i] & deform_groupbit) {
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_v[i] += _h_rate[5];
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_v[i+_nmax] += _h_rate[1];
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}
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idim = (_image[i] >> 10) & 1023;
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otherdims = _image[i] ^ (idim << 10);
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idim--;
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idim &= 1023;
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_image[i] = otherdims | (idim << 10);
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}
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if (_x[i+_nmax] >= hi[1]) {
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_x[i+_nmax] -= period[1];
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_x[i+_nmax] = MAX(_x[i+_nmax],lo[1]);
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if (deform_remap && _mask[i] & deform_groupbit) {
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_v[i] -= _h_rate[5];
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_v[i+_nmax] -= _h_rate[1];
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}
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idim = (_image[i] >> 10) & 1023;
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otherdims = _image[i] ^ (idim << 10);
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idim++;
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idim &= 1023;
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_image[i] = otherdims | (idim << 10);
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}
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}
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if (_periodicity[2]) {
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if (_x[i+2*_nmax] < lo[2]) {
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_x[i+2*_nmax] += period[2];
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if (deform_remap && _mask[i] & deform_groupbit) {
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_v[i] += _h_rate[4];
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_v[i+_nmax] += _h_rate[3];
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_v[i+2*_nmax] += _h_rate[2];
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}
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idim = _image[i] >> 20;
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otherdims = _image[i] ^ (idim << 20);
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idim--;
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idim &= 1023;
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_image[i] = otherdims | (idim << 20);
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}
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if (_x[i+2*_nmax] >= hi[2]) {
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_x[i+2*_nmax] -= period[2];
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_x[i+2*_nmax] = MAX(_x[i+2*_nmax],lo[2]);
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if (deform_remap && _mask[i] & deform_groupbit) {
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_v[i] -= _h_rate[4];
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_v[i+_nmax] -= _h_rate[3];
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_v[i+2*_nmax] -= _h_rate[2];
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}
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idim = _image[i] >> 20;
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otherdims = _image[i] ^ (idim << 20);
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idim++;
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idim &= 1023;
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_image[i] = otherdims | (idim << 20);
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}
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}
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if(box_change)
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{
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tmpx=_x[i];
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tmpy=_x[i+_nmax];
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tmpz=_x[i+2*_nmax];
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}
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}
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__syncthreads();
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if(box_change)
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{
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X_FLOAT minx=BIG;
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X_FLOAT maxx=-BIG;
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X_FLOAT miny=BIG;
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X_FLOAT maxy=-BIG;
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X_FLOAT minz=BIG;
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X_FLOAT maxz=-BIG;
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if (not _periodicity[0]) {
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sharedmem[threadIdx.x]=tmpx;
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minOfBlock(sharedmem);
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minx=sharedmem[0];
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__syncthreads();
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sharedmem[threadIdx.x]=tmpx;
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maxOfBlock(sharedmem);
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maxx=sharedmem[0];
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__syncthreads();
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}
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else {minx=lo[0];maxx=hi[0];}
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if (not _periodicity[1]) {
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sharedmem[threadIdx.x]=tmpy;
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minOfBlock(sharedmem);
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miny=sharedmem[0];
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__syncthreads();
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sharedmem[threadIdx.x]=tmpy;
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maxOfBlock(sharedmem);
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maxy=sharedmem[0];
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__syncthreads();
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}
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else {minx=lo[1];maxx=hi[1];}
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if (not _periodicity[2]) {
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sharedmem[threadIdx.x]=tmpz;
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minOfBlock(sharedmem);
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minz=sharedmem[0];
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__syncthreads();
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sharedmem[threadIdx.x]=tmpz;
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maxOfBlock(sharedmem);
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maxz=sharedmem[0];
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__syncthreads();
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}
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else {minz=lo[2];maxz=hi[2];}
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if(threadIdx.x==0)
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{
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buf=(X_FLOAT*) _buffer;
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buf+=blockIdx.x*gridDim.y+blockIdx.y;
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buf[0]=minx;
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buf+=gridDim.x*gridDim.y;
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buf[0]=maxx;
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buf+=gridDim.x*gridDim.y;
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buf[0]=miny;
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buf+=gridDim.x*gridDim.y;
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buf[0]=maxy;
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buf+=gridDim.x*gridDim.y;
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buf[0]=minz;
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buf+=gridDim.x*gridDim.y;
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buf[0]=maxz;
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}
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}
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}
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__global__ void Domain_reduceBoxExtent(double* extent,int n)
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{
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X_FLOAT* buf=(X_FLOAT*) _buffer;
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buf+=blockIdx.x*n;
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copyGlobToShared(buf,sharedmem,n);
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if(blockIdx.x%2==0)
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minOfData(sharedmem,n);
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else
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maxOfData(sharedmem,n);
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extent[blockIdx.x]=sharedmem[0];
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}
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__global__ void Domain_lamda2x_Kernel(int n)
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{
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int i=(blockIdx.x*gridDim.y+blockIdx.y)*blockDim.x+threadIdx.x;
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if(i<n)
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{
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X_FLOAT ytmp = _x[i+_nmax];
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X_FLOAT ztmp = _x[i+2*_nmax];
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_x[i] = _h[0]*_x[i] + _h[5]*ytmp + _h[4]*ztmp + _boxlo[0];
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_x[i+_nmax] = _h[1]*ytmp + _h[3]*ztmp + _boxlo[1];
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_x[i+2*_nmax] = _h[2]*ztmp + _boxlo[2];
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}
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}
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__global__ void Domain_x2lamda_Kernel(int n)
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{
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int i=(blockIdx.x*gridDim.y+blockIdx.y)*blockDim.x+threadIdx.x;
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X_FLOAT delta[3];
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if(i<n)
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{
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delta[0] = _x[i] - _boxlo[0];
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delta[1] = _x[i+_nmax] - _boxlo[1];
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delta[2] = _x[i+2*_nmax] - _boxlo[2];
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_x[i] = _h_inv[0]*delta[0] + _h_inv[5]*delta[1] + _h_inv[4]*delta[2];
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_x[i+_nmax] = _h_inv[1]*delta[1] + _h_inv[3]*delta[2];
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_x[i+2*_nmax] = _h_inv[2]*delta[2];
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}
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}
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