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36 * Note: this file was generated by the GROMACS sparc64_hpc_ace_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
49 #include "kernelutil_sparc64_hpc_ace_double.h"
52 * Gromacs nonbonded kernel: nb_kernel_ElecNone_VdwLJ_GeomP1P1_VF_sparc64_hpc_ace_double
53 * Electrostatics interaction: None
54 * VdW interaction: LennardJones
55 * Geometry: Particle-Particle
56 * Calculate force/pot: PotentialAndForce
59 nb_kernel_ElecNone_VdwLJ_GeomP1P1_VF_sparc64_hpc_ace_double
60 (t_nblist * gmx_restrict nlist,
61 rvec * gmx_restrict xx,
62 rvec * gmx_restrict ff,
63 t_forcerec * gmx_restrict fr,
64 t_mdatoms * gmx_restrict mdatoms,
65 nb_kernel_data_t * gmx_restrict kernel_data,
66 t_nrnb * gmx_restrict nrnb)
68 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
69 * just 0 for non-waters.
70 * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
71 * jnr indices corresponding to data put in the four positions in the SIMD register.
73 int i_shift_offset,i_coord_offset,outeriter,inneriter;
74 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
76 int j_coord_offsetA,j_coord_offsetB;
77 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
79 real *shiftvec,*fshift,*x,*f;
80 _fjsp_v2r8 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
82 _fjsp_v2r8 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
83 int vdwjidx0A,vdwjidx0B;
84 _fjsp_v2r8 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
85 _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
87 _fjsp_v2r8 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
90 _fjsp_v2r8 one_sixth = gmx_fjsp_set1_v2r8(1.0/6.0);
91 _fjsp_v2r8 one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
93 _fjsp_v2r8 dummy_mask,cutoff_mask;
94 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
95 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
96 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
103 jindex = nlist->jindex;
105 shiftidx = nlist->shift;
107 shiftvec = fr->shift_vec[0];
108 fshift = fr->fshift[0];
109 nvdwtype = fr->ntype;
111 vdwtype = mdatoms->typeA;
113 /* Avoid stupid compiler warnings */
121 /* Start outer loop over neighborlists */
122 for(iidx=0; iidx<nri; iidx++)
124 /* Load shift vector for this list */
125 i_shift_offset = DIM*shiftidx[iidx];
127 /* Load limits for loop over neighbors */
128 j_index_start = jindex[iidx];
129 j_index_end = jindex[iidx+1];
131 /* Get outer coordinate index */
133 i_coord_offset = DIM*inr;
135 /* Load i particle coords and add shift vector */
136 gmx_fjsp_load_shift_and_1rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
138 fix0 = _fjsp_setzero_v2r8();
139 fiy0 = _fjsp_setzero_v2r8();
140 fiz0 = _fjsp_setzero_v2r8();
142 /* Load parameters for i particles */
143 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
145 /* Reset potential sums */
146 vvdwsum = _fjsp_setzero_v2r8();
148 /* Start inner kernel loop */
149 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
152 /* Get j neighbor index, and coordinate index */
155 j_coord_offsetA = DIM*jnrA;
156 j_coord_offsetB = DIM*jnrB;
158 /* load j atom coordinates */
159 gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
162 /* Calculate displacement vector */
163 dx00 = _fjsp_sub_v2r8(ix0,jx0);
164 dy00 = _fjsp_sub_v2r8(iy0,jy0);
165 dz00 = _fjsp_sub_v2r8(iz0,jz0);
167 /* Calculate squared distance and things based on it */
168 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
170 rinvsq00 = gmx_fjsp_inv_v2r8(rsq00);
172 /* Load parameters for j particles */
173 vdwjidx0A = 2*vdwtype[jnrA+0];
174 vdwjidx0B = 2*vdwtype[jnrB+0];
176 /**************************
177 * CALCULATE INTERACTIONS *
178 **************************/
180 /* Compute parameters for interactions between i and j atoms */
181 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
182 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
184 /* LENNARD-JONES DISPERSION/REPULSION */
186 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
187 vvdw6 = _fjsp_mul_v2r8(c6_00,rinvsix);
188 vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
189 vvdw = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
190 fvdw = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
192 /* Update potential sum for this i atom from the interaction with this j atom. */
193 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
197 /* Update vectorial force */
198 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
199 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
200 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
202 gmx_fjsp_decrement_fma_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fscal,dx00,dy00,dz00);
204 /* Inner loop uses 35 flops */
211 j_coord_offsetA = DIM*jnrA;
213 /* load j atom coordinates */
214 gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
217 /* Calculate displacement vector */
218 dx00 = _fjsp_sub_v2r8(ix0,jx0);
219 dy00 = _fjsp_sub_v2r8(iy0,jy0);
220 dz00 = _fjsp_sub_v2r8(iz0,jz0);
222 /* Calculate squared distance and things based on it */
223 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
225 rinvsq00 = gmx_fjsp_inv_v2r8(rsq00);
227 /* Load parameters for j particles */
228 vdwjidx0A = 2*vdwtype[jnrA+0];
230 /**************************
231 * CALCULATE INTERACTIONS *
232 **************************/
234 /* Compute parameters for interactions between i and j atoms */
235 gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
237 /* LENNARD-JONES DISPERSION/REPULSION */
239 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
240 vvdw6 = _fjsp_mul_v2r8(c6_00,rinvsix);
241 vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
242 vvdw = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
243 fvdw = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
245 /* Update potential sum for this i atom from the interaction with this j atom. */
246 vvdw = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
247 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
251 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
253 /* Update vectorial force */
254 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
255 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
256 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
258 gmx_fjsp_decrement_fma_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fscal,dx00,dy00,dz00);
260 /* Inner loop uses 35 flops */
263 /* End of innermost loop */
265 gmx_fjsp_update_iforce_1atom_swizzle_v2r8(fix0,fiy0,fiz0,
266 f+i_coord_offset,fshift+i_shift_offset);
269 /* Update potential energies */
270 gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
272 /* Increment number of inner iterations */
273 inneriter += j_index_end - j_index_start;
275 /* Outer loop uses 7 flops */
278 /* Increment number of outer iterations */
281 /* Update outer/inner flops */
283 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*7 + inneriter*35);
286 * Gromacs nonbonded kernel: nb_kernel_ElecNone_VdwLJ_GeomP1P1_F_sparc64_hpc_ace_double
287 * Electrostatics interaction: None
288 * VdW interaction: LennardJones
289 * Geometry: Particle-Particle
290 * Calculate force/pot: Force
293 nb_kernel_ElecNone_VdwLJ_GeomP1P1_F_sparc64_hpc_ace_double
294 (t_nblist * gmx_restrict nlist,
295 rvec * gmx_restrict xx,
296 rvec * gmx_restrict ff,
297 t_forcerec * gmx_restrict fr,
298 t_mdatoms * gmx_restrict mdatoms,
299 nb_kernel_data_t * gmx_restrict kernel_data,
300 t_nrnb * gmx_restrict nrnb)
302 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
303 * just 0 for non-waters.
304 * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
305 * jnr indices corresponding to data put in the four positions in the SIMD register.
307 int i_shift_offset,i_coord_offset,outeriter,inneriter;
308 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
310 int j_coord_offsetA,j_coord_offsetB;
311 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
313 real *shiftvec,*fshift,*x,*f;
314 _fjsp_v2r8 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
316 _fjsp_v2r8 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
317 int vdwjidx0A,vdwjidx0B;
318 _fjsp_v2r8 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
319 _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
321 _fjsp_v2r8 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
324 _fjsp_v2r8 one_sixth = gmx_fjsp_set1_v2r8(1.0/6.0);
325 _fjsp_v2r8 one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
327 _fjsp_v2r8 dummy_mask,cutoff_mask;
328 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
329 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
330 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
337 jindex = nlist->jindex;
339 shiftidx = nlist->shift;
341 shiftvec = fr->shift_vec[0];
342 fshift = fr->fshift[0];
343 nvdwtype = fr->ntype;
345 vdwtype = mdatoms->typeA;
347 /* Avoid stupid compiler warnings */
355 /* Start outer loop over neighborlists */
356 for(iidx=0; iidx<nri; iidx++)
358 /* Load shift vector for this list */
359 i_shift_offset = DIM*shiftidx[iidx];
361 /* Load limits for loop over neighbors */
362 j_index_start = jindex[iidx];
363 j_index_end = jindex[iidx+1];
365 /* Get outer coordinate index */
367 i_coord_offset = DIM*inr;
369 /* Load i particle coords and add shift vector */
370 gmx_fjsp_load_shift_and_1rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
372 fix0 = _fjsp_setzero_v2r8();
373 fiy0 = _fjsp_setzero_v2r8();
374 fiz0 = _fjsp_setzero_v2r8();
376 /* Load parameters for i particles */
377 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
379 /* Start inner kernel loop */
380 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
383 /* Get j neighbor index, and coordinate index */
386 j_coord_offsetA = DIM*jnrA;
387 j_coord_offsetB = DIM*jnrB;
389 /* load j atom coordinates */
390 gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
393 /* Calculate displacement vector */
394 dx00 = _fjsp_sub_v2r8(ix0,jx0);
395 dy00 = _fjsp_sub_v2r8(iy0,jy0);
396 dz00 = _fjsp_sub_v2r8(iz0,jz0);
398 /* Calculate squared distance and things based on it */
399 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
401 rinvsq00 = gmx_fjsp_inv_v2r8(rsq00);
403 /* Load parameters for j particles */
404 vdwjidx0A = 2*vdwtype[jnrA+0];
405 vdwjidx0B = 2*vdwtype[jnrB+0];
407 /**************************
408 * CALCULATE INTERACTIONS *
409 **************************/
411 /* Compute parameters for interactions between i and j atoms */
412 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
413 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
415 /* LENNARD-JONES DISPERSION/REPULSION */
417 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
418 fvdw = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
422 /* Update vectorial force */
423 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
424 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
425 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
427 gmx_fjsp_decrement_fma_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fscal,dx00,dy00,dz00);
429 /* Inner loop uses 30 flops */
436 j_coord_offsetA = DIM*jnrA;
438 /* load j atom coordinates */
439 gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
442 /* Calculate displacement vector */
443 dx00 = _fjsp_sub_v2r8(ix0,jx0);
444 dy00 = _fjsp_sub_v2r8(iy0,jy0);
445 dz00 = _fjsp_sub_v2r8(iz0,jz0);
447 /* Calculate squared distance and things based on it */
448 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
450 rinvsq00 = gmx_fjsp_inv_v2r8(rsq00);
452 /* Load parameters for j particles */
453 vdwjidx0A = 2*vdwtype[jnrA+0];
455 /**************************
456 * CALCULATE INTERACTIONS *
457 **************************/
459 /* Compute parameters for interactions between i and j atoms */
460 gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
462 /* LENNARD-JONES DISPERSION/REPULSION */
464 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
465 fvdw = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
469 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
471 /* Update vectorial force */
472 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
473 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
474 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
476 gmx_fjsp_decrement_fma_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fscal,dx00,dy00,dz00);
478 /* Inner loop uses 30 flops */
481 /* End of innermost loop */
483 gmx_fjsp_update_iforce_1atom_swizzle_v2r8(fix0,fiy0,fiz0,
484 f+i_coord_offset,fshift+i_shift_offset);
486 /* Increment number of inner iterations */
487 inneriter += j_index_end - j_index_start;
489 /* Outer loop uses 6 flops */
492 /* Increment number of outer iterations */
495 /* Update outer/inner flops */
497 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*6 + inneriter*30);