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// **************************************************************************
// re_squared.cu
// -------------------
// W. Michael Brown
//
// Device code for RE-Squared potential acceleration
//
// __________________________________________________________________________
// This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
// __________________________________________________________________________
//
// begin : Fri May 06 2011
// email : brownw@ornl.gov
// ***************************************************************************
#if defined(NV_KERNEL) || defined(USE_HIP)
#include "lal_ellipsoid_extra.h"
#endif
ucl_inline numtyp det_prime(const numtyp m[9], const numtyp m2[9])
{
numtyp ans;
ans = m2[0]*m[4]*m[8] - m2[0]*m[5]*m[7] -
m[3]*m2[1]*m[8] + m[3]*m2[2]*m[7] +
m[6]*m2[1]*m[5] - m[6]*m2[2]*m[4] +
m[0]*m2[4]*m[8] - m[0]*m2[5]*m[7] -
m2[3]*m[1]*m[8] + m2[3]*m[2]*m[7] +
m[6]*m[1]*m2[5] - m[6]*m[2]*m2[4] +
m[0]*m[4]*m2[8] - m[0]*m[5]*m2[7] -
m[3]*m[1]*m2[8] + m[3]*m[2]*m2[7] +
m2[6]*m[1]*m[5] - m2[6]*m[2]*m[4];
return ans;
}
__kernel void k_resquared(const __global numtyp4 *restrict x_,
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 __global int *dev_nbor,
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 t_per_atom) {
int tid, ii, offset;
atom_info(t_per_atom,ii,tid,offset);
__local numtyp sp_lj[4];
int n_stride;
local_allocate_store_ellipse();
sp_lj[0]=splj[0];
sp_lj[1]=splj[1];
sp_lj[2]=splj[2];
sp_lj[3]=splj[3];
const numtyp b_alpha=(numtyp)45.0/(numtyp)56.0;
const numtyp cr60=ucl_cbrt((numtyp)60.0);
acctyp4 f, tor;
f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
tor.x=(acctyp)0; tor.y=(acctyp)0; tor.z=(acctyp)0;
acctyp energy, virial[6];
if (EVFLAG) {
energy=(acctyp)0;
for (int i=0; i<6; i++) virial[i]=(acctyp)0;
}
if (ii<inum) {
int nbor, nbor_end;
int i, numj;
nbor_info_p(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;
numtyp a1[9]; // Rotation matrix (lab->body)
numtyp aTe1[9]; // A'*E
numtyp gamma1[9]; // A'*S^2*A
numtyp sa1[9]; // S^2*A;
numtyp lA1_0[9], lA1_1[9], lA1_2[9]; // -A*rotation generator (x,y, or z)
numtyp lAtwo1_0[9], lAtwo1_1[9], lAtwo1_2[9]; // A'*S^2*lA
numtyp lAsa1_0[9], lAsa1_1[9], lAsa1_2[9]; // lAtwo+lA'*sa
numtyp4 ishape;
ishape=shape[itype];
numtyp4 ishape2;
ishape2.x=ishape.x*ishape.x;
ishape2.y=ishape.y*ishape.y;
ishape2.z=ishape.z*ishape.z;
numtyp ilshape = ishape.x*ishape.y*ishape.z;
{
numtyp aTs[9]; // A1'*S1^2
gpu_quat_to_mat_trans(q,i,a1);
gpu_transpose_times_diag3(a1,well[itype],aTe1);
gpu_transpose_times_diag3(a1,ishape2,aTs);
gpu_diag_times3(ishape2,a1,sa1);
gpu_times3(aTs,a1,gamma1);
gpu_rotation_generator_x(a1,lA1_0);
gpu_rotation_generator_y(a1,lA1_1);
gpu_rotation_generator_z(a1,lA1_2);
gpu_times3(aTs,lA1_0,lAtwo1_0);
gpu_transpose_times3(lA1_0,sa1,lAsa1_0);
gpu_plus3(lAsa1_0,lAtwo1_0,lAsa1_0);
gpu_times3(aTs,lA1_1,lAtwo1_1);
gpu_transpose_times3(lA1_1,sa1,lAsa1_1);
gpu_plus3(lAsa1_1,lAtwo1_1,lAsa1_1);
gpu_times3(aTs,lA1_2,lAtwo1_2);
gpu_transpose_times3(lA1_2,sa1,lAsa1_2);
gpu_plus3(lAsa1_2,lAtwo1_2,lAsa1_2);
}
ishape2.x=ucl_recip(ishape2.x);
ishape2.y=ucl_recip(ishape2.y);
ishape2.z=ucl_recip(ishape2.z);
numtyp factor_lj;
for ( ; nbor<nbor_end; nbor+=n_stride) {
int j=dev_nbor[nbor];
factor_lj = sp_lj[sbmask(j)];
j &= NEIGHMASK;
numtyp4 jx; fetch4(jx,j,pos_tex);
int jtype=jx.w;
// Compute r12
numtyp r[3], rhat[3];
numtyp rnorm;
r[0] = jx.x-ix.x;
r[1] = jx.y-ix.y;
r[2] = jx.z-ix.z;
rnorm = gpu_dot3(r,r);
rnorm = ucl_rsqrt(rnorm);
rhat[0] = r[0]*rnorm;
rhat[1] = r[1]*rnorm;
rhat[2] = r[2]*rnorm;
numtyp a2[9]; // Rotation matrix (lab->body)
numtyp gamma2[9]; // A'*S^2*A
numtyp4 jshape;
jshape=shape[jtype];
numtyp4 jshape2;
jshape2.x=jshape.x*jshape.x;
jshape2.y=jshape.y*jshape.y;
jshape2.z=jshape.z*jshape.z;
{
numtyp aTs[9]; // A1'*S1^2
gpu_quat_to_mat_trans(q,j,a2);
gpu_transpose_times_diag3(a2,jshape2,aTs);
gpu_times3(aTs,a2,gamma2);
}
numtyp temp[9], s[3], z1[3], z2[3], v1[3], v2[3];
numtyp sigma12, sigma1, sigma2;
gpu_plus3(gamma1,gamma2,temp);
gpu_mldivide3(temp,rhat,s,err_flag);
sigma12 = ucl_rsqrt((numtyp)0.5*gpu_dot3(s,rhat));
gpu_times_column3(a1,rhat,z1);
gpu_times_column3(a2,rhat,z2);
v1[0] = z1[0]*ishape2.x;
v1[1] = z1[1]*ishape2.y;
v1[2] = z1[2]*ishape2.z;
v2[0] = z2[0]/jshape2.x;
v2[1] = z2[1]/jshape2.y;
v2[2] = z2[2]/jshape2.z;
sigma1 = ucl_sqrt(gpu_dot3(z1,v1));
sigma2 = ucl_sqrt(gpu_dot3(z2,v2));
numtyp H12[9];
numtyp dH;
H12[0] = gamma1[0]*sigma1+gamma2[0]*sigma2;
H12[1] = gamma1[1]*sigma1+gamma2[1]*sigma2;
H12[2] = gamma1[2]*sigma1+gamma2[2]*sigma2;
H12[3] = gamma1[3]*sigma1+gamma2[3]*sigma2;
H12[4] = gamma1[4]*sigma1+gamma2[4]*sigma2;
H12[5] = gamma1[5]*sigma1+gamma2[5]*sigma2;
H12[6] = gamma1[6]*sigma1+gamma2[6]*sigma2;
H12[7] = gamma1[7]*sigma1+gamma2[7]*sigma2;
H12[8] = gamma1[8]*sigma1+gamma2[8]*sigma2;
dH=gpu_det3(H12);
numtyp sigma1p2, sigma2p2, lambda, nu;
sigma1p2 = sigma1*sigma1;
sigma2p2 = sigma2*sigma2;
numtyp jlshape = jshape.x*jshape.y*jshape.z;
lambda = ilshape*sigma1p2 + jlshape*sigma2p2;
sigma1=ucl_recip(sigma1);
sigma2=ucl_recip(sigma2);
nu = ucl_rsqrt((sigma1+sigma2)/dH);
gpu_times3(aTe1,a1,temp);
numtyp sigma, epsilon;
int mtype=fast_mul(ntypes,itype)+jtype;
sigma = sig_eps[mtype].x;
epsilon = sig_eps[mtype].y*factor_lj;
numtyp w[3], temp2[9];
numtyp h12,eta,chi,sprod,sigh,tprod;
numtyp aTe2[9]; // A'*E
gpu_transpose_times_diag3(a2,well[jtype],aTe2);
gpu_times3(aTe2,a2,temp2);
gpu_plus3(temp,temp2,temp);
gpu_mldivide3(temp,rhat,w,err_flag);
h12 = ucl_recip(rnorm)-sigma12;
eta = lambda/nu;
chi = (numtyp)2.0*gpu_dot3(rhat,w);
sprod = ilshape * jlshape;
sigh = sigma/h12;
tprod = eta*chi*sigh;
numtyp stemp, Ua;
stemp = h12*(numtyp)0.5;
Ua = (ishape.x+stemp)*(ishape.y+stemp)*
(ishape.z+stemp)*(jshape.x+stemp)*
(jshape.y+stemp)*(jshape.z+stemp);
Ua = ((numtyp)1.0+(numtyp)3.0*tprod)*sprod/Ua;
Ua = epsilon*Ua/(numtyp)-36.0;
numtyp Ur;
stemp = h12/cr60;
Ur = (ishape.x+stemp)*(ishape.y+stemp)*
(ishape.z+stemp)*(jshape.x+stemp)*
(jshape.y+stemp)*(jshape.z+stemp);
Ur = ((numtyp)1.0+b_alpha*tprod)*sprod/Ur;
numtyp sigh6=sigh*sigh*sigh;
sigh6*=sigh6;
Ur = epsilon*Ur*sigh6/(numtyp)2025.0;
energy+=Ua+Ur;
// force
numtyp vsigma1[3], vsigma2[3], gsigma1[9], gsigma2[9];
numtyp sec, sigma12p3, sigma1p3, sigma2p3;
sec = sigma*eta*chi;
sigma12p3 = sigma12*sigma12*sigma12;
sigma1p3 = sigma1/sigma1p2;
sigma2p3 = sigma2/sigma2p2;
vsigma1[0] = -sigma1p3*v1[0];
vsigma1[1] = -sigma1p3*v1[1];
vsigma1[2] = -sigma1p3*v1[2];
vsigma2[0] = -sigma2p3*v2[0];
vsigma2[1] = -sigma2p3*v2[1];
vsigma2[2] = -sigma2p3*v2[2];
gsigma1[0] = -gamma1[0]*sigma1p2;
gsigma1[1] = -gamma1[1]*sigma1p2;
gsigma1[2] = -gamma1[2]*sigma1p2;
gsigma1[3] = -gamma1[3]*sigma1p2;
gsigma1[4] = -gamma1[4]*sigma1p2;
gsigma1[5] = -gamma1[5]*sigma1p2;
gsigma1[6] = -gamma1[6]*sigma1p2;
gsigma1[7] = -gamma1[7]*sigma1p2;
gsigma1[8] = -gamma1[8]*sigma1p2;
gsigma2[0] = -gamma2[0]*sigma2p2;
gsigma2[1] = -gamma2[1]*sigma2p2;
gsigma2[2] = -gamma2[2]*sigma2p2;
gsigma2[3] = -gamma2[3]*sigma2p2;
gsigma2[4] = -gamma2[4]*sigma2p2;
gsigma2[5] = -gamma2[5]*sigma2p2;
gsigma2[6] = -gamma2[6]*sigma2p2;
gsigma2[7] = -gamma2[7]*sigma2p2;
gsigma2[8] = -gamma2[8]*sigma2p2;
numtyp tsig1sig2, tdH, teta1, teta2;
numtyp fourw[3], spr[3];
tsig1sig2 = eta/((numtyp)2.0*(sigma1+sigma2));
tdH = eta/((numtyp)2.0*dH);
teta1 = (numtyp)2.0*eta/lambda;
teta2 = teta1*jlshape/sigma2p3;
teta1 = teta1*ilshape/sigma1p3;
fourw[0] = (numtyp)4.0*w[0];
fourw[1] = (numtyp)4.0*w[1];
fourw[2] = (numtyp)4.0*w[2];
spr[0] = (numtyp)0.5*sigma12p3*s[0];
spr[1] = (numtyp)0.5*sigma12p3*s[1];
spr[2] = (numtyp)0.5*sigma12p3*s[2];
numtyp hsec, dspu, pbsu;
stemp = ucl_recip(ishape.x*(numtyp)2.0+h12)+
ucl_recip(ishape.y*(numtyp)2.0+h12)+
ucl_recip(ishape.z*(numtyp)2.0+h12)+
ucl_recip(jshape.x*(numtyp)2.0+h12)+
ucl_recip(jshape.y*(numtyp)2.0+h12)+
ucl_recip(jshape.z*(numtyp)2.0+h12);
hsec = ucl_recip(h12+(numtyp)3.0*sec);
dspu = ucl_recip(h12)-hsec+stemp;
pbsu = (numtyp)3.0*sigma*hsec;
numtyp dspr, pbsr;
stemp = ucl_recip(ishape.x*cr60+h12)+
ucl_recip(ishape.y*cr60+h12)+
ucl_recip(ishape.z*cr60+h12)+
ucl_recip(jshape.x*cr60+h12)+
ucl_recip(jshape.y*cr60+h12)+
ucl_recip(jshape.z*cr60+h12);
hsec = ucl_recip(h12+b_alpha*sec);
dspr = (numtyp)7.0/h12-hsec+stemp;
pbsr = b_alpha*sigma*hsec;
numtyp dH12[9];
numtyp dUa, dUr, deta, dchi, ddH, dh12;
numtyp dsigma1, dsigma2;
#pragma unroll
for (int i=0; i<3; i++) {
numtyp u[3], u1[3], u2[3];
u[0] = -rhat[i]*rhat[0];
u[1] = -rhat[i]*rhat[1];
u[2] = -rhat[i]*rhat[2];
u[i] += (numtyp)1.0;
u[0] *= rnorm;
u[1] *= rnorm;
u[2] *= rnorm;
gpu_times_column3(a1,u,u1);
gpu_times_column3(a2,u,u2);
dsigma1=gpu_dot3(u1,vsigma1);
dsigma2=gpu_dot3(u2,vsigma2);
dH12[0] = dsigma1*gsigma1[0]+dsigma2*gsigma2[0];
dH12[1] = dsigma1*gsigma1[1]+dsigma2*gsigma2[1];
dH12[2] = dsigma1*gsigma1[2]+dsigma2*gsigma2[2];
dH12[3] = dsigma1*gsigma1[3]+dsigma2*gsigma2[3];
dH12[4] = dsigma1*gsigma1[4]+dsigma2*gsigma2[4];
dH12[5] = dsigma1*gsigma1[5]+dsigma2*gsigma2[5];
dH12[6] = dsigma1*gsigma1[6]+dsigma2*gsigma2[6];
dH12[7] = dsigma1*gsigma1[7]+dsigma2*gsigma2[7];
dH12[8] = dsigma1*gsigma1[8]+dsigma2*gsigma2[8];
ddH = det_prime(H12,dH12);
deta = (dsigma1+dsigma2)*tsig1sig2;
deta -= ddH*tdH;
deta -= dsigma1*teta1+dsigma2*teta2;
dchi = gpu_dot3(u,fourw);
dh12 = rhat[i]+gpu_dot3(u,spr);
dUa = pbsu*(eta*dchi+deta*chi)-dh12*dspu;
dUr = pbsr*(eta*dchi+deta*chi)-dh12*dspr;
numtyp force=dUr*Ur+dUa*Ua;
if (i==0) {
f.x+=force;
if (EVFLAG && vflag)
virial[0]+=-r[0]*force;
} else if (i==1) {
f.y+=force;
if (EVFLAG && vflag) {
virial[1]+=-r[1]*force;
virial[3]+=-r[0]*force;
}
} else {
f.z+=force;
if (EVFLAG && vflag) {
virial[2]+=-r[2]*force;
virial[4]+=-r[0]*force;
virial[5]+=-r[1]*force;
}
}
}
// torque on i
sigma1=ucl_recip(sigma1);
numtyp fwae[3], p[3];
gpu_row_times3(fourw,aTe1,fwae);
{
gpu_times_column3(lA1_0,rhat,p);
dsigma1 = gpu_dot3(p,vsigma1);
dH12[0] = lAsa1_0[0]*sigma1+dsigma1*gsigma1[0];
dH12[1] = lAsa1_0[1]*sigma1+dsigma1*gsigma1[1];
dH12[2] = lAsa1_0[2]*sigma1+dsigma1*gsigma1[2];
dH12[3] = lAsa1_0[3]*sigma1+dsigma1*gsigma1[3];
dH12[4] = lAsa1_0[4]*sigma1+dsigma1*gsigma1[4];
dH12[5] = lAsa1_0[5]*sigma1+dsigma1*gsigma1[5];
dH12[6] = lAsa1_0[6]*sigma1+dsigma1*gsigma1[6];
dH12[7] = lAsa1_0[7]*sigma1+dsigma1*gsigma1[7];
dH12[8] = lAsa1_0[8]*sigma1+dsigma1*gsigma1[8];
ddH = det_prime(H12,dH12);
deta = tsig1sig2*dsigma1-tdH*ddH;
deta -= teta1*dsigma1;
numtyp tempv[3];
gpu_times_column3(lA1_0,w,tempv);
dchi = -gpu_dot3(fwae,tempv);
gpu_times_column3(lAtwo1_0,spr,tempv);
dh12 = -gpu_dot3(s,tempv);
dUa = pbsu*(eta*dchi + deta*chi)-dh12*dspu;
dUr = pbsr*(eta*dchi + deta*chi)-dh12*dspr;
tor.x -= (dUa*Ua+dUr*Ur);
}
{
gpu_times_column3(lA1_1,rhat,p);
dsigma1 = gpu_dot3(p,vsigma1);
dH12[0] = lAsa1_1[0]*sigma1+dsigma1*gsigma1[0];
dH12[1] = lAsa1_1[1]*sigma1+dsigma1*gsigma1[1];
dH12[2] = lAsa1_1[2]*sigma1+dsigma1*gsigma1[2];
dH12[3] = lAsa1_1[3]*sigma1+dsigma1*gsigma1[3];
dH12[4] = lAsa1_1[4]*sigma1+dsigma1*gsigma1[4];
dH12[5] = lAsa1_1[5]*sigma1+dsigma1*gsigma1[5];
dH12[6] = lAsa1_1[6]*sigma1+dsigma1*gsigma1[6];
dH12[7] = lAsa1_1[7]*sigma1+dsigma1*gsigma1[7];
dH12[8] = lAsa1_1[8]*sigma1+dsigma1*gsigma1[8];
ddH = det_prime(H12,dH12);
deta = tsig1sig2*dsigma1-tdH*ddH;
deta -= teta1*dsigma1;
numtyp tempv[3];
gpu_times_column3(lA1_1,w,tempv);
dchi = -gpu_dot3(fwae,tempv);
gpu_times_column3(lAtwo1_1,spr,tempv);
dh12 = -gpu_dot3(s,tempv);
dUa = pbsu*(eta*dchi + deta*chi)-dh12*dspu;
dUr = pbsr*(eta*dchi + deta*chi)-dh12*dspr;
tor.y -= (dUa*Ua+dUr*Ur);
}
{
gpu_times_column3(lA1_2,rhat,p);
dsigma1 = gpu_dot3(p,vsigma1);
dH12[0] = lAsa1_2[0]*sigma1+dsigma1*gsigma1[0];
dH12[1] = lAsa1_2[1]*sigma1+dsigma1*gsigma1[1];
dH12[2] = lAsa1_2[2]*sigma1+dsigma1*gsigma1[2];
dH12[3] = lAsa1_2[3]*sigma1+dsigma1*gsigma1[3];
dH12[4] = lAsa1_2[4]*sigma1+dsigma1*gsigma1[4];
dH12[5] = lAsa1_2[5]*sigma1+dsigma1*gsigma1[5];
dH12[6] = lAsa1_2[6]*sigma1+dsigma1*gsigma1[6];
dH12[7] = lAsa1_2[7]*sigma1+dsigma1*gsigma1[7];
dH12[8] = lAsa1_2[8]*sigma1+dsigma1*gsigma1[8];
ddH = det_prime(H12,dH12);
deta = tsig1sig2*dsigma1-tdH*ddH;
deta -= teta1*dsigma1;
numtyp tempv[3];
gpu_times_column3(lA1_2,w,tempv);
dchi = -gpu_dot3(fwae,tempv);
gpu_times_column3(lAtwo1_2,spr,tempv);
dh12 = -gpu_dot3(s,tempv);
dUa = pbsu*(eta*dchi + deta*chi)-dh12*dspu;
dUr = pbsr*(eta*dchi + deta*chi)-dh12*dspr;
tor.z -= (dUa*Ua+dUr*Ur);
}
} // for nbor
} // if ii
store_answers_t(f,tor,energy,virial,ii,astride,tid,t_per_atom,offset,eflag,
vflag,ans,engv,inum);
}
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