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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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40
lib/gpu/lal_re_squared.cu
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@ -34,31 +34,31 @@ ucl_inline numtyp det_prime(const numtyp m[9], const numtyp m2[9])
__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 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,
const int stride,
__global acctyp4 *restrict ans,
const int astride,
const int astride,
__global acctyp *restrict engv,
__global int *restrict err_flag,
__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;
b_alpha=(numtyp)45.0/(numtyp)56.0;
cr60=ucl_cbrt((numtyp)60.0);
cr60=ucl_cbrt((numtyp)60.0);
acctyp energy=(acctyp)0;
acctyp4 f;
@ -79,7 +79,7 @@ __kernel void k_resquared(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;
@ -91,14 +91,14 @@ __kernel void k_resquared(const __global numtyp4 *restrict x_,
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);
@ -148,7 +148,7 @@ __kernel void k_resquared(const __global numtyp4 *restrict x_,
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;
@ -189,7 +189,7 @@ __kernel void k_resquared(const __global numtyp4 *restrict x_,
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;
@ -299,7 +299,7 @@ __kernel void k_resquared(const __global numtyp4 *restrict x_,
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)+
@ -310,7 +310,7 @@ __kernel void k_resquared(const __global numtyp4 *restrict x_,
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;