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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15248 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2016-07-01 23:27:26 +00:00
parent 8366b35459
commit 9656958169
245 changed files with 4890 additions and 4832 deletions
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140
lib/gpu/lal_re_squared_lj.cu
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@ -129,32 +129,32 @@
__kernel void k_resquared_ellipsoid_sphere(const __global numtyp4 *restrict x_,
const __global numtyp4 *restrict q,
const __global numtyp4 *restrict shape,
const __global numtyp4 *restrict shape,
const __global numtyp4 *restrict well,
const __global numtyp *restrict splj,
const __global numtyp *restrict splj,
const __global numtyp2 *restrict sig_eps,
const int ntypes,
const int ntypes,
const __global int *dev_nbor,
const int stride,
const int stride,
__global acctyp4 *restrict ans,
const int astride,
__global acctyp *restrict engv,
__global int *restrict err_flag,
const int eflag, const int vflag,
const int inum,
const int astride,
__global acctyp *restrict engv,
__global int *restrict err_flag,
const int eflag, const int vflag,
const int inum,
const int t_per_atom) {
int tid, ii, offset;
atom_info(t_per_atom,ii,tid,offset);
__local numtyp sp_lj[4];
sp_lj[0]=splj[0];
sp_lj[1]=splj[1];
sp_lj[2]=splj[2];
sp_lj[0]=splj[0];
sp_lj[1]=splj[1];
sp_lj[2]=splj[2];
sp_lj[3]=splj[3];
__local numtyp b_alpha, cr60, solv_f_a, solv_f_r;
b_alpha=(numtyp)45.0/(numtyp)56.0;
cr60=ucl_cbrt((numtyp)60.0);
cr60=ucl_cbrt((numtyp)60.0);
solv_f_a = (numtyp)3.0/((numtyp)16.0*ucl_atan((numtyp)1.0)*-(numtyp)36.0);
solv_f_r = (numtyp)3.0/((numtyp)16.0*ucl_atan((numtyp)1.0)*(numtyp)2025.0);
@ -177,7 +177,7 @@ __kernel void k_resquared_ellipsoid_sphere(const __global numtyp4 *restrict x_,
__local int n_stride;
nbor_info_e(dev_nbor,stride,t_per_atom,ii,offset,i,numj,
n_stride,nbor_end,nbor);
numtyp4 ix; fetch4(ix,i,pos_tex);
int itype=ix.w;
@ -223,7 +223,7 @@ __kernel void k_resquared_ellipsoid_sphere(const __global numtyp4 *restrict x_,
sigma = sig_eps[mtype].x;
epsilon = sig_eps[mtype].y*factor_lj;
numtyp aTs[9];
numtyp aTs[9];
numtyp4 scorrect;
numtyp half_sigma=sigma*(numtyp)0.5;
scorrect.x = ishape.x+half_sigma;
@ -260,7 +260,7 @@ __kernel void k_resquared_ellipsoid_sphere(const __global numtyp4 *restrict x_,
Ua = (ishape.x+stemp)*(ishape.y+stemp)*(ishape.z+stemp)*h12p3/(numtyp)8.0;
Ua = ((numtyp)1.0+(numtyp)3.0*tprod)*ilshape/Ua;
Ua = epsilon*Ua*sigmap3*solv_f_a;
stemp = h12/cr60;
Ur = (ishape.x+stemp)*(ishape.y+stemp)*(ishape.z+stemp)*h12p3/
(numtyp)60.0;
@ -290,7 +290,7 @@ __kernel void k_resquared_ellipsoid_sphere(const __global numtyp4 *restrict x_,
numtyp hsec = ucl_recip(h12+(numtyp)3.0*sec);
numtyp dspu = ucl_recip(h12)-hsec+stemp;
numtyp pbsu = (numtyp)3.0*sigma*hsec;
stemp = ucl_recip(ishape.x*cr60+h12)+
ucl_recip(ishape.y*cr60+h12)+
ucl_recip(ishape.z*cr60+h12)+
@ -298,7 +298,7 @@ __kernel void k_resquared_ellipsoid_sphere(const __global numtyp4 *restrict x_,
hsec = ucl_recip(h12+b_alpha*sec);
numtyp dspr = (numtyp)7.0/h12-hsec+stemp;
numtyp pbsr = b_alpha*sigma*hsec;
#pragma unroll
for (int i=0; i<3; i++) {
numtyp u[3];
@ -334,7 +334,7 @@ __kernel void k_resquared_ellipsoid_sphere(const __global numtyp4 *restrict x_,
}
}
// torque on i
numtyp fwae[3];
gpu_row_times3(fourw,aTe,fwae);
@ -384,33 +384,33 @@ __kernel void k_resquared_ellipsoid_sphere(const __global numtyp4 *restrict x_,
}
__kernel void k_resquared_sphere_ellipsoid(const __global numtyp4 *restrict x_,
const __global numtyp4 *restrict q,
const __global numtyp4 *restrict q,
const __global numtyp4 *restrict shape,
const __global numtyp4 *restrict well,
const __global numtyp *restrict splj,
const __global numtyp2 *restrict sig_eps,
const int ntypes,
const int ntypes,
const __global int *dev_nbor,
const int stride,
const int stride,
__global acctyp4 *restrict ans,
__global acctyp *restrict engv,
__global acctyp *restrict engv,
__global int *restrict err_flag,
const int eflag, const int vflag,
const int start, const int inum,
const int start, const int inum,
const int t_per_atom) {
int tid, ii, offset;
atom_info(t_per_atom,ii,tid,offset);
ii+=start;
__local numtyp sp_lj[4];
sp_lj[0]=splj[0];
sp_lj[1]=splj[1];
sp_lj[2]=splj[2];
sp_lj[0]=splj[0];
sp_lj[1]=splj[1];
sp_lj[2]=splj[2];
sp_lj[3]=splj[3];
__local numtyp b_alpha, cr60, solv_f_a, solv_f_r;
b_alpha=(numtyp)45.0/(numtyp)56.0;
cr60=ucl_cbrt((numtyp)60.0);
cr60=ucl_cbrt((numtyp)60.0);
solv_f_a = (numtyp)3.0/((numtyp)16.0*ucl_atan((numtyp)1.0)*-(numtyp)36.0);
solv_f_r = (numtyp)3.0/((numtyp)16.0*ucl_atan((numtyp)1.0)*(numtyp)2025.0);
@ -429,7 +429,7 @@ __kernel void k_resquared_sphere_ellipsoid(const __global numtyp4 *restrict x_,
__local int n_stride;
nbor_info_e(dev_nbor,stride,t_per_atom,ii,offset,j,numj,
n_stride,nbor_end,nbor);
numtyp4 jx; fetch4(jx,j,pos_tex);
int jtype=jx.w;
@ -445,7 +445,7 @@ __kernel void k_resquared_sphere_ellipsoid(const __global numtyp4 *restrict x_,
numtyp a[9]; // Rotation matrix (lab->body)
numtyp aTe[9]; // A'*E
numtyp4 ishape;
ishape=shape[itype];
gpu_quat_to_mat_trans(q,i,a);
gpu_transpose_times_diag3(a,well[itype],aTe);
@ -467,7 +467,7 @@ __kernel void k_resquared_sphere_ellipsoid(const __global numtyp4 *restrict x_,
sigma = sig_eps[mtype].x;
epsilon = sig_eps[mtype].y*factor_lj;
numtyp aTs[9];
numtyp aTs[9];
numtyp4 scorrect;
numtyp half_sigma=sigma * (numtyp)0.5;
scorrect.x = ishape.x+half_sigma;
@ -477,7 +477,7 @@ __kernel void k_resquared_sphere_ellipsoid(const __global numtyp4 *restrict x_,
scorrect.y = scorrect.y * scorrect.y * (numtyp)0.5;
scorrect.z = scorrect.z * scorrect.z * (numtyp)0.5;
gpu_transpose_times_diag3(a,scorrect,aTs);
// energy
numtyp gamma[9], s[3];
@ -505,7 +505,7 @@ __kernel void k_resquared_sphere_ellipsoid(const __global numtyp4 *restrict x_,
numtyp ilshape=ishape.x*ishape.y*ishape.z;
Ua = ((numtyp)1.0+(numtyp)3.0*tprod)*ilshape/Ua;
Ua = epsilon*Ua*sigmap3*solv_f_a;
stemp = h12/cr60;
Ur = (ishape.x+stemp)*(ishape.y+stemp)*(ishape.z+stemp)*h12p3/
(numtyp)60.0;
@ -535,7 +535,7 @@ __kernel void k_resquared_sphere_ellipsoid(const __global numtyp4 *restrict x_,
numtyp hsec = ucl_recip(h12+(numtyp)3.0*sec);
numtyp dspu = ucl_recip(h12)-hsec+stemp;
numtyp pbsu = (numtyp)3.0*sigma*hsec;
stemp = ucl_recip(ishape.x*cr60+h12)+
ucl_recip(ishape.y*cr60+h12)+
ucl_recip(ishape.z*cr60+h12)+
@ -543,7 +543,7 @@ __kernel void k_resquared_sphere_ellipsoid(const __global numtyp4 *restrict x_,
hsec = ucl_recip(h12+b_alpha*sec);
numtyp dspr = (numtyp)7.0/h12-hsec+stemp;
numtyp pbsr = b_alpha*sigma*hsec;
#pragma unroll
for (int i=0; i<3; i++) {
numtyp u[3];
@ -584,15 +584,15 @@ __kernel void k_resquared_sphere_ellipsoid(const __global numtyp4 *restrict x_,
} // if ii
}
__kernel void k_resquared_lj(const __global numtyp4 *restrict x_,
const __global numtyp4 *restrict lj1,
const __global numtyp4 *restrict lj3,
const int lj_types,
const __global numtyp *restrict gum,
const int stride,
const __global int *dev_ij,
__kernel void k_resquared_lj(const __global numtyp4 *restrict x_,
const __global numtyp4 *restrict lj1,
const __global numtyp4 *restrict lj3,
const int lj_types,
const __global numtyp *restrict gum,
const int stride,
const __global int *dev_ij,
__global acctyp4 *restrict ans,
__global acctyp *restrict engv,
__global acctyp *restrict engv,
__global int *restrict err_flag,
const int eflag, const int vflag, const int start,
const int inum, const int t_per_atom) {
@ -601,10 +601,10 @@ __kernel void k_resquared_lj(const __global numtyp4 *restrict x_,
ii+=start;
__local numtyp sp_lj[4];
sp_lj[0]=gum[0];
sp_lj[1]=gum[1];
sp_lj[2]=gum[2];
sp_lj[3]=gum[3];
sp_lj[0]=gum[0];
sp_lj[1]=gum[1];
sp_lj[2]=gum[2];
sp_lj[3]=gum[3];
acctyp energy=(acctyp)0;
acctyp4 f;
@ -614,20 +614,20 @@ __kernel void k_resquared_lj(const __global numtyp4 *restrict x_,
acctyp virial[6];
for (int i=0; i<6; i++)
virial[i]=(acctyp)0;
if (ii<inum) {
int nbor, nbor_end;
int i, numj;
__local int n_stride;
nbor_info_e(dev_ij,stride,t_per_atom,ii,offset,i,numj,
n_stride,nbor_end,nbor);
numtyp4 ix; fetch4(ix,i,pos_tex);
int itype=ix.w;
numtyp factor_lj;
for ( ; nbor<nbor_end; nbor+=n_stride) {
int j=dev_ij[nbor];
factor_lj = sp_lj[sbmask(j)];
j &= NEIGHMASK;
@ -640,21 +640,21 @@ __kernel void k_resquared_lj(const __global numtyp4 *restrict x_,
numtyp dely = ix.y-jx.y;
numtyp delz = ix.z-jx.z;
numtyp r2inv = delx*delx+dely*dely+delz*delz;
int ii=itype*lj_types+jtype;
if (r2inv<lj1[ii].z && lj1[ii].w==SPHERE_SPHERE) {
r2inv=ucl_recip(r2inv);
numtyp r6inv = r2inv*r2inv*r2inv;
numtyp force = r2inv*r6inv*(lj1[ii].x*r6inv-lj1[ii].y);
force*=factor_lj;
f.x+=delx*force;
f.y+=dely*force;
f.z+=delz*force;
if (eflag>0) {
numtyp e=r6inv*(lj3[ii].x*r6inv-lj3[ii].y);
energy+=factor_lj*(e-lj3[ii].z);
energy+=factor_lj*(e-lj3[ii].z);
}
if (vflag>0) {
virial[0] += delx*delx*force;
@ -671,33 +671,33 @@ __kernel void k_resquared_lj(const __global numtyp4 *restrict x_,
} // if ii
}
__kernel void k_resquared_lj_fast(const __global numtyp4 *restrict x_,
const __global numtyp4 *restrict lj1_in,
const __global numtyp4 *restrict lj3_in,
const __global numtyp *restrict gum,
__kernel void k_resquared_lj_fast(const __global numtyp4 *restrict x_,
const __global numtyp4 *restrict lj1_in,
const __global numtyp4 *restrict lj3_in,
const __global numtyp *restrict gum,
const int stride,
const __global int *dev_ij,
__global acctyp4 *restrict ans,
__global acctyp *restrict engv,
__global acctyp *restrict engv,
__global int *restrict err_flag,
const int eflag, const int vflag,
const int start, const int inum,
const int start, const int inum,
const int t_per_atom) {
int tid, ii, offset;
atom_info(t_per_atom,ii,tid,offset);
ii+=start;
__local numtyp sp_lj[4];
__local numtyp sp_lj[4];
__local numtyp4 lj1[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
__local numtyp4 lj3[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
if (tid<4)
sp_lj[tid]=gum[tid];
sp_lj[tid]=gum[tid];
if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
lj1[tid]=lj1_in[tid];
if (eflag>0)
lj3[tid]=lj3_in[tid];
}
acctyp energy=(acctyp)0;
acctyp4 f;
f.x=(acctyp)0;
@ -706,9 +706,9 @@ __kernel void k_resquared_lj_fast(const __global numtyp4 *restrict x_,
acctyp virial[6];
for (int i=0; i<6; i++)
virial[i]=(acctyp)0;
__syncthreads();
if (ii<inum) {
int nbor, nbor_end;
int i, numj;
@ -722,7 +722,7 @@ __kernel void k_resquared_lj_fast(const __global numtyp4 *restrict x_,
numtyp factor_lj;
for ( ; nbor<nbor_end; nbor+=n_stride) {
int j=dev_ij[nbor];
factor_lj = sp_lj[sbmask(j)];
j &= NEIGHMASK;
@ -735,19 +735,19 @@ __kernel void k_resquared_lj_fast(const __global numtyp4 *restrict x_,
numtyp dely = ix.y-jx.y;
numtyp delz = ix.z-jx.z;
numtyp r2inv = delx*delx+dely*dely+delz*delz;
if (r2inv<lj1[mtype].z && lj1[mtype].w==SPHERE_SPHERE) {
r2inv=ucl_recip(r2inv);
numtyp r6inv = r2inv*r2inv*r2inv;
numtyp force = factor_lj*r2inv*r6inv*(lj1[mtype].x*r6inv-lj1[mtype].y);
f.x+=delx*force;
f.y+=dely*force;
f.z+=delz*force;
if (eflag>0) {
numtyp e=r6inv*(lj3[mtype].x*r6inv-lj3[mtype].y);
energy+=factor_lj*(e-lj3[mtype].z);
energy+=factor_lj*(e-lj3[mtype].z);
}
if (vflag>0) {
virial[0] += delx*delx*force;