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remove trailing whitespace

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Axel Kohlmeyer 2020-04-27 09:54:05 -04:00
parent d53e468ce0
commit f1aaad2b13
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GPG Key ID: D9B44E93BF0C375A
3 changed files with 32 additions and 32 deletions
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4
lib/gpu/lal_born_coul_long_cs.cu
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@ -109,7 +109,7 @@ __kernel void k_born_coul_long_cs(const __global numtyp4 *restrict x_,
numtyp rsq = delx*delx+dely*dely+delz*delz; numtyp rsq = delx*delx+dely*dely+delz*delz;
int mtype=itype*lj_types+jtype; int mtype=itype*lj_types+jtype;
if (rsq<cutsq_sigma[mtype].x) { // cutsq if (rsq<cutsq_sigma[mtype].x) { // cutsq
numtyp forcecoul,forceborn,force,r6inv,prefactor,_erfc,rexp; numtyp forcecoul,forceborn,force,r6inv,prefactor,_erfc,rexp;
rsq += EPSILON; // Add Epsilon for case: r = 0; Interaction must be removed by special bond; rsq += EPSILON; // Add Epsilon for case: r = 0; Interaction must be removed by special bond;
@ -250,7 +250,7 @@ __kernel void k_born_coul_long_cs_fast(const __global numtyp4 *restrict x_,
numtyp delz = ix.z-jx.z; numtyp delz = ix.z-jx.z;
numtyp rsq = delx*delx+dely*dely+delz*delz; numtyp rsq = delx*delx+dely*dely+delz*delz;
if (rsq<cutsq_sigma[mtype].x) { // cutsq if (rsq<cutsq_sigma[mtype].x) { // cutsq
numtyp forcecoul,forceborn,force,r6inv,prefactor,_erfc,rexp; numtyp forcecoul,forceborn,force,r6inv,prefactor,_erfc,rexp;
rsq += EPSILON; // Add Epsilon for case: r = 0; Interaction must be removed by special bond; rsq += EPSILON; // Add Epsilon for case: r = 0; Interaction must be removed by special bond;

44
lib/gpu/lal_ufm.cu
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@ -10,7 +10,7 @@
This file is part of the LAMMPS Accelerator Library (LAMMPS_AL) This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
__________________________________________________________________________ __________________________________________________________________________
begin : begin :
email : pl.rodolfo@gmail.com email : pl.rodolfo@gmail.com
dekoning@ifi.unicamp.br dekoning@ifi.unicamp.br
***************************************************************************/ ***************************************************************************/
@ -31,10 +31,10 @@ __kernel void k_ufm(const __global numtyp4 *restrict x_,
const __global numtyp4 *restrict uf3, const __global numtyp4 *restrict uf3,
const int lj_types, const int lj_types,
const __global numtyp *restrict sp_lj, const __global numtyp *restrict sp_lj,
const __global int * dev_nbor, const __global int * dev_nbor,
const __global int * dev_packed, const __global int * dev_packed,
__global acctyp4 *restrict ans, __global acctyp4 *restrict ans,
__global acctyp *restrict engv, __global acctyp *restrict engv,
const int eflag, const int vflag, const int inum, const int eflag, const int vflag, const int inum,
const int nbor_pitch, const int t_per_atom) { const int nbor_pitch, const int t_per_atom) {
int tid, ii, offset; int tid, ii, offset;
@ -46,19 +46,19 @@ __kernel void k_ufm(const __global numtyp4 *restrict x_,
acctyp virial[6]; acctyp virial[6];
for (int i=0; i<6; i++) for (int i=0; i<6; i++)
virial[i]=(acctyp)0; virial[i]=(acctyp)0;
if (ii<inum) { if (ii<inum) {
int i, numj, nbor, nbor_end; int i, numj, nbor, nbor_end;
__local int n_stride; __local int n_stride;
nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj, nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
n_stride,nbor_end,nbor); n_stride,nbor_end,nbor);
numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i]; numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
int itype=ix.w; int itype=ix.w;
numtyp factor_lj; numtyp factor_lj;
for ( ; nbor<nbor_end; nbor+=n_stride) { for ( ; nbor<nbor_end; nbor+=n_stride) {
int j=dev_packed[nbor]; int j=dev_packed[nbor];
factor_lj = sp_lj[sbmask(j)]; factor_lj = sp_lj[sbmask(j)];
j &= NEIGHMASK; j &= NEIGHMASK;
@ -71,12 +71,12 @@ __kernel void k_ufm(const __global numtyp4 *restrict x_,
numtyp dely = ix.y-jx.y; numtyp dely = ix.y-jx.y;
numtyp delz = ix.z-jx.z; numtyp delz = ix.z-jx.z;
numtyp rsq = delx*delx+dely*dely+delz*delz; numtyp rsq = delx*delx+dely*dely+delz*delz;
int mtype=itype*lj_types+jtype; int mtype=itype*lj_types+jtype;
if (rsq<uf1[mtype].z) { if (rsq<uf1[mtype].z) {
numtyp expuf = exp(- rsq * uf1[mtype].y); numtyp expuf = exp(- rsq * uf1[mtype].y);
numtyp force = factor_lj * uf1[mtype].x * expuf / (1.0 - expuf); numtyp force = factor_lj * uf1[mtype].x * expuf / (1.0 - expuf);
f.x += delx*force; f.x += delx*force;
f.y += dely*force; f.y += dely*force;
f.z += delz*force; f.z += delz*force;
@ -102,17 +102,17 @@ __kernel void k_ufm(const __global numtyp4 *restrict x_,
__kernel void k_ufm_fast(const __global numtyp4 *restrict x_, __kernel void k_ufm_fast(const __global numtyp4 *restrict x_,
const __global numtyp4 *restrict uf1_in, const __global numtyp4 *restrict uf1_in,
const __global numtyp4 *restrict uf3_in, const __global numtyp4 *restrict uf3_in,
const __global numtyp *restrict sp_lj_in, const __global numtyp *restrict sp_lj_in,
const __global int * dev_nbor, const __global int * dev_nbor,
const __global int * dev_packed, const __global int * dev_packed,
__global acctyp4 *restrict ans, __global acctyp4 *restrict ans,
__global acctyp *restrict engv, __global acctyp *restrict engv,
const int eflag, const int vflag, const int inum, const int eflag, const int vflag, const int inum,
const int nbor_pitch, const int t_per_atom) { const int nbor_pitch, const int t_per_atom) {
int tid, ii, offset; int tid, ii, offset;
atom_info(t_per_atom,ii,tid,offset); atom_info(t_per_atom,ii,tid,offset);
__local numtyp4 uf1[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp4 uf1[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
__local numtyp4 uf3[MAX_SHARED_TYPES*MAX_SHARED_TYPES]; __local numtyp4 uf3[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
__local numtyp sp_lj[4]; __local numtyp sp_lj[4];
@ -123,7 +123,7 @@ __kernel void k_ufm_fast(const __global numtyp4 *restrict x_,
if (eflag>0) if (eflag>0)
uf3[tid]=uf3_in[tid]; uf3[tid]=uf3_in[tid];
} }
acctyp energy=(acctyp)0; acctyp energy=(acctyp)0;
acctyp4 f; acctyp4 f;
f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
@ -132,7 +132,7 @@ __kernel void k_ufm_fast(const __global numtyp4 *restrict x_,
virial[i]=(acctyp)0; virial[i]=(acctyp)0;
__syncthreads(); __syncthreads();
if (ii<inum) { if (ii<inum) {
int i, numj, nbor, nbor_end; int i, numj, nbor, nbor_end;
__local int n_stride; __local int n_stride;
@ -145,7 +145,7 @@ __kernel void k_ufm_fast(const __global numtyp4 *restrict x_,
numtyp factor_lj; numtyp factor_lj;
for ( ; nbor<nbor_end; nbor+=n_stride) { for ( ; nbor<nbor_end; nbor+=n_stride) {
int j=dev_packed[nbor]; int j=dev_packed[nbor];
factor_lj = sp_lj[sbmask(j)]; factor_lj = sp_lj[sbmask(j)];
j &= NEIGHMASK; j &= NEIGHMASK;
@ -158,11 +158,11 @@ __kernel void k_ufm_fast(const __global numtyp4 *restrict x_,
numtyp dely = ix.y-jx.y; numtyp dely = ix.y-jx.y;
numtyp delz = ix.z-jx.z; numtyp delz = ix.z-jx.z;
numtyp rsq = delx*delx+dely*dely+delz*delz; numtyp rsq = delx*delx+dely*dely+delz*delz;
if (rsq<uf1[mtype].z) { if (rsq<uf1[mtype].z) {
numtyp expuf = exp(- rsq * uf1[mtype].y); numtyp expuf = exp(- rsq * uf1[mtype].y);
numtyp force = factor_lj * uf1[mtype].x * expuf / (1.0 - expuf); numtyp force = factor_lj * uf1[mtype].x * expuf / (1.0 - expuf);
f.x += delx*force; f.x += delx*force;
f.y += dely*force; f.y += dely*force;
f.z += delz*force; f.z += delz*force;

16
lib/gpu/lal_vashishta.cu
View File

@ -290,7 +290,7 @@ __kernel void k_vashishta(const __global numtyp4 *restrict x_,
if (eflag>0) if (eflag>0)
energy += (param3_bigh*reta+vc2-vc3-param3_bigw*r6inv-r*param3_dvrc+param3_c0); energy += (param3_bigh*reta+vc2-vc3-param3_bigw*r6inv-r*param3_dvrc+param3_c0);
if (vflag>0) { if (vflag>0) {
virial[0] += delx*delx*force; virial[0] += delx*delx*force;
virial[1] += dely*dely*force; virial[1] += dely*dely*force;
@ -471,13 +471,13 @@ __kernel void k_vashishta_three_center(const __global numtyp4 *restrict x_,
numtyp rsq1 = delr1x*delr1x+delr1y*delr1y+delr1z*delr1z; numtyp rsq1 = delr1x*delr1x+delr1y*delr1y+delr1z*delr1z;
int ijparam=elem2param[itype*nelements*nelements+jtype*nelements+jtype]; int ijparam=elem2param[itype*nelements*nelements+jtype*nelements+jtype];
numtyp4 param4_ijparam; fetch4(param4_ijparam,ijparam,param4_tex); numtyp4 param4_ijparam; fetch4(param4_ijparam,ijparam,param4_tex);
param_r0sq_ij=param4_ijparam.x; param_r0sq_ij=param4_ijparam.x;
if (rsq1 > param_r0sq_ij) continue; // still keep this for neigh no and tpa > 1 if (rsq1 > param_r0sq_ij) continue; // still keep this for neigh no and tpa > 1
param_gamma_ij=param4_ijparam.y; param_gamma_ij=param4_ijparam.y;
param_r0_ij=param4_ijparam.w; param_r0_ij=param4_ijparam.w;
int nbor_k,k_end; int nbor_k,k_end;
if (dev_packed==dev_nbor) { if (dev_packed==dev_nbor) {
nbor_k=nborj_start-offset_j+offset_k; nbor_k=nborj_start-offset_j+offset_k;
@ -619,7 +619,7 @@ __kernel void k_vashishta_three_end(const __global numtyp4 *restrict x_,
param_gamma_ij=param4_ijparam.y; param_gamma_ij=param4_ijparam.y;
param_r0_ij = param4_ijparam.w; param_r0_ij = param4_ijparam.w;
int nbor_k,numk; int nbor_k,numk;
if (dev_nbor==dev_packed) { if (dev_nbor==dev_packed) {
if (gpu_nbor) nbor_k=j+nbor_pitch; if (gpu_nbor) nbor_k=j+nbor_pitch;
@ -665,14 +665,14 @@ __kernel void k_vashishta_three_end(const __global numtyp4 *restrict x_,
if (rsq2 < param_r0sq_ik) { if (rsq2 < param_r0sq_ik) {
param_gamma_ik=param4_ikparam.y; param_gamma_ik=param4_ikparam.y;
param_r0_ik=param4_ikparam.w; param_r0_ik=param4_ikparam.w;
int ijkparam=elem2param[jtype*nelements*nelements+itype*nelements+ktype]; //jik int ijkparam=elem2param[jtype*nelements*nelements+itype*nelements+ktype]; //jik
numtyp4 param5_ijkparam; fetch4(param5_ijkparam,ijkparam,param5_tex); numtyp4 param5_ijkparam; fetch4(param5_ijkparam,ijkparam,param5_tex);
param_bigc_ijk=param5_ijkparam.x; param_bigc_ijk=param5_ijkparam.x;
param_costheta_ijk=param5_ijkparam.y; param_costheta_ijk=param5_ijkparam.y;
param_bigb_ijk=param5_ijkparam.z; param_bigb_ijk=param5_ijkparam.z;
param_big2b_ijk=param5_ijkparam.w; param_big2b_ijk=param5_ijkparam.w;
numtyp fjx, fjy, fjz; numtyp fjx, fjy, fjz;
//if (evatom==0) { //if (evatom==0) {
threebody_half(delr1x,delr1y,delr1z); threebody_half(delr1x,delr1y,delr1z);
@ -774,7 +774,7 @@ __kernel void k_vashishta_three_end_vatom(const __global numtyp4 *restrict x_,
param_gamma_ij=param4_ijparam.y; param_gamma_ij=param4_ijparam.y;
param_r0_ij=param4_ijparam.w; param_r0_ij=param4_ijparam.w;
int nbor_k,numk; int nbor_k,numk;
if (dev_nbor==dev_packed) { if (dev_nbor==dev_packed) {
if (gpu_nbor) nbor_k=j+nbor_pitch; if (gpu_nbor) nbor_k=j+nbor_pitch;
@ -827,7 +827,7 @@ __kernel void k_vashishta_three_end_vatom(const __global numtyp4 *restrict x_,
param_costheta_ijk=param5_ijkparam.y; param_costheta_ijk=param5_ijkparam.y;
param_bigb_ijk=param5_ijkparam.z; param_bigb_ijk=param5_ijkparam.z;
param_big2b_ijk=param5_ijkparam.w; param_big2b_ijk=param5_ijkparam.w;
numtyp fjx, fjy, fjz, fkx, fky, fkz; numtyp fjx, fjy, fjz, fkx, fky, fkz;
threebody(delr1x,delr1y,delr1z,eflag,energy); threebody(delr1x,delr1y,delr1z,eflag,energy);