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36 * Note: this file was generated by the GROMACS sse2_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "gromacs/gmxlib/nrnb.h"
47 #include "kernelutil_x86_sse2_double.h"
50 * Gromacs nonbonded kernel: nb_kernel_ElecNone_VdwLJSh_GeomP1P1_VF_sse2_double
51 * Electrostatics interaction: None
52 * VdW interaction: LennardJones
53 * Geometry: Particle-Particle
54 * Calculate force/pot: PotentialAndForce
57 nb_kernel_ElecNone_VdwLJSh_GeomP1P1_VF_sse2_double
58 (t_nblist * gmx_restrict nlist,
59 rvec * gmx_restrict xx,
60 rvec * gmx_restrict ff,
61 struct t_forcerec * gmx_restrict fr,
62 t_mdatoms * gmx_restrict mdatoms,
63 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
64 t_nrnb * gmx_restrict nrnb)
66 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
67 * just 0 for non-waters.
68 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
69 * jnr indices corresponding to data put in the four positions in the SIMD register.
71 int i_shift_offset,i_coord_offset,outeriter,inneriter;
72 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
74 int j_coord_offsetA,j_coord_offsetB;
75 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
77 real *shiftvec,*fshift,*x,*f;
78 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
80 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
81 int vdwjidx0A,vdwjidx0B;
82 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
83 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
85 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
88 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
89 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
90 __m128d dummy_mask,cutoff_mask;
91 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
92 __m128d one = _mm_set1_pd(1.0);
93 __m128d two = _mm_set1_pd(2.0);
99 jindex = nlist->jindex;
101 shiftidx = nlist->shift;
103 shiftvec = fr->shift_vec[0];
104 fshift = fr->fshift[0];
105 nvdwtype = fr->ntype;
107 vdwtype = mdatoms->typeA;
109 rcutoff_scalar = fr->ic->rvdw;
110 rcutoff = _mm_set1_pd(rcutoff_scalar);
111 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
113 sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
114 rvdw = _mm_set1_pd(fr->ic->rvdw);
116 /* Avoid stupid compiler warnings */
124 /* Start outer loop over neighborlists */
125 for(iidx=0; iidx<nri; iidx++)
127 /* Load shift vector for this list */
128 i_shift_offset = DIM*shiftidx[iidx];
130 /* Load limits for loop over neighbors */
131 j_index_start = jindex[iidx];
132 j_index_end = jindex[iidx+1];
134 /* Get outer coordinate index */
136 i_coord_offset = DIM*inr;
138 /* Load i particle coords and add shift vector */
139 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
141 fix0 = _mm_setzero_pd();
142 fiy0 = _mm_setzero_pd();
143 fiz0 = _mm_setzero_pd();
145 /* Load parameters for i particles */
146 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
148 /* Reset potential sums */
149 vvdwsum = _mm_setzero_pd();
151 /* Start inner kernel loop */
152 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
155 /* Get j neighbor index, and coordinate index */
158 j_coord_offsetA = DIM*jnrA;
159 j_coord_offsetB = DIM*jnrB;
161 /* load j atom coordinates */
162 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
165 /* Calculate displacement vector */
166 dx00 = _mm_sub_pd(ix0,jx0);
167 dy00 = _mm_sub_pd(iy0,jy0);
168 dz00 = _mm_sub_pd(iz0,jz0);
170 /* Calculate squared distance and things based on it */
171 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
173 rinvsq00 = sse2_inv_d(rsq00);
175 /* Load parameters for j particles */
176 vdwjidx0A = 2*vdwtype[jnrA+0];
177 vdwjidx0B = 2*vdwtype[jnrB+0];
179 /**************************
180 * CALCULATE INTERACTIONS *
181 **************************/
183 if (gmx_mm_any_lt(rsq00,rcutoff2))
186 /* Compute parameters for interactions between i and j atoms */
187 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
188 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
190 /* LENNARD-JONES DISPERSION/REPULSION */
192 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
193 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
194 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
195 vvdw = _mm_sub_pd(_mm_mul_pd( _mm_sub_pd(vvdw12 , _mm_mul_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
196 _mm_mul_pd( _mm_sub_pd(vvdw6,_mm_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
197 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
199 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
201 /* Update potential sum for this i atom from the interaction with this j atom. */
202 vvdw = _mm_and_pd(vvdw,cutoff_mask);
203 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
207 fscal = _mm_and_pd(fscal,cutoff_mask);
209 /* Calculate temporary vectorial force */
210 tx = _mm_mul_pd(fscal,dx00);
211 ty = _mm_mul_pd(fscal,dy00);
212 tz = _mm_mul_pd(fscal,dz00);
214 /* Update vectorial force */
215 fix0 = _mm_add_pd(fix0,tx);
216 fiy0 = _mm_add_pd(fiy0,ty);
217 fiz0 = _mm_add_pd(fiz0,tz);
219 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
223 /* Inner loop uses 41 flops */
230 j_coord_offsetA = DIM*jnrA;
232 /* load j atom coordinates */
233 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
236 /* Calculate displacement vector */
237 dx00 = _mm_sub_pd(ix0,jx0);
238 dy00 = _mm_sub_pd(iy0,jy0);
239 dz00 = _mm_sub_pd(iz0,jz0);
241 /* Calculate squared distance and things based on it */
242 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
244 rinvsq00 = sse2_inv_d(rsq00);
246 /* Load parameters for j particles */
247 vdwjidx0A = 2*vdwtype[jnrA+0];
249 /**************************
250 * CALCULATE INTERACTIONS *
251 **************************/
253 if (gmx_mm_any_lt(rsq00,rcutoff2))
256 /* Compute parameters for interactions between i and j atoms */
257 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
259 /* LENNARD-JONES DISPERSION/REPULSION */
261 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
262 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
263 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
264 vvdw = _mm_sub_pd(_mm_mul_pd( _mm_sub_pd(vvdw12 , _mm_mul_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
265 _mm_mul_pd( _mm_sub_pd(vvdw6,_mm_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
266 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
268 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
270 /* Update potential sum for this i atom from the interaction with this j atom. */
271 vvdw = _mm_and_pd(vvdw,cutoff_mask);
272 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
273 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
277 fscal = _mm_and_pd(fscal,cutoff_mask);
279 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
281 /* Calculate temporary vectorial force */
282 tx = _mm_mul_pd(fscal,dx00);
283 ty = _mm_mul_pd(fscal,dy00);
284 tz = _mm_mul_pd(fscal,dz00);
286 /* Update vectorial force */
287 fix0 = _mm_add_pd(fix0,tx);
288 fiy0 = _mm_add_pd(fiy0,ty);
289 fiz0 = _mm_add_pd(fiz0,tz);
291 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
295 /* Inner loop uses 41 flops */
298 /* End of innermost loop */
300 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
301 f+i_coord_offset,fshift+i_shift_offset);
304 /* Update potential energies */
305 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
307 /* Increment number of inner iterations */
308 inneriter += j_index_end - j_index_start;
310 /* Outer loop uses 7 flops */
313 /* Increment number of outer iterations */
316 /* Update outer/inner flops */
318 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*7 + inneriter*41);
321 * Gromacs nonbonded kernel: nb_kernel_ElecNone_VdwLJSh_GeomP1P1_F_sse2_double
322 * Electrostatics interaction: None
323 * VdW interaction: LennardJones
324 * Geometry: Particle-Particle
325 * Calculate force/pot: Force
328 nb_kernel_ElecNone_VdwLJSh_GeomP1P1_F_sse2_double
329 (t_nblist * gmx_restrict nlist,
330 rvec * gmx_restrict xx,
331 rvec * gmx_restrict ff,
332 struct t_forcerec * gmx_restrict fr,
333 t_mdatoms * gmx_restrict mdatoms,
334 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
335 t_nrnb * gmx_restrict nrnb)
337 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
338 * just 0 for non-waters.
339 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
340 * jnr indices corresponding to data put in the four positions in the SIMD register.
342 int i_shift_offset,i_coord_offset,outeriter,inneriter;
343 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
345 int j_coord_offsetA,j_coord_offsetB;
346 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
348 real *shiftvec,*fshift,*x,*f;
349 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
351 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
352 int vdwjidx0A,vdwjidx0B;
353 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
354 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
356 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
359 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
360 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
361 __m128d dummy_mask,cutoff_mask;
362 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
363 __m128d one = _mm_set1_pd(1.0);
364 __m128d two = _mm_set1_pd(2.0);
370 jindex = nlist->jindex;
372 shiftidx = nlist->shift;
374 shiftvec = fr->shift_vec[0];
375 fshift = fr->fshift[0];
376 nvdwtype = fr->ntype;
378 vdwtype = mdatoms->typeA;
380 rcutoff_scalar = fr->ic->rvdw;
381 rcutoff = _mm_set1_pd(rcutoff_scalar);
382 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
384 sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
385 rvdw = _mm_set1_pd(fr->ic->rvdw);
387 /* Avoid stupid compiler warnings */
395 /* Start outer loop over neighborlists */
396 for(iidx=0; iidx<nri; iidx++)
398 /* Load shift vector for this list */
399 i_shift_offset = DIM*shiftidx[iidx];
401 /* Load limits for loop over neighbors */
402 j_index_start = jindex[iidx];
403 j_index_end = jindex[iidx+1];
405 /* Get outer coordinate index */
407 i_coord_offset = DIM*inr;
409 /* Load i particle coords and add shift vector */
410 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
412 fix0 = _mm_setzero_pd();
413 fiy0 = _mm_setzero_pd();
414 fiz0 = _mm_setzero_pd();
416 /* Load parameters for i particles */
417 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
419 /* Start inner kernel loop */
420 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
423 /* Get j neighbor index, and coordinate index */
426 j_coord_offsetA = DIM*jnrA;
427 j_coord_offsetB = DIM*jnrB;
429 /* load j atom coordinates */
430 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
433 /* Calculate displacement vector */
434 dx00 = _mm_sub_pd(ix0,jx0);
435 dy00 = _mm_sub_pd(iy0,jy0);
436 dz00 = _mm_sub_pd(iz0,jz0);
438 /* Calculate squared distance and things based on it */
439 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
441 rinvsq00 = sse2_inv_d(rsq00);
443 /* Load parameters for j particles */
444 vdwjidx0A = 2*vdwtype[jnrA+0];
445 vdwjidx0B = 2*vdwtype[jnrB+0];
447 /**************************
448 * CALCULATE INTERACTIONS *
449 **************************/
451 if (gmx_mm_any_lt(rsq00,rcutoff2))
454 /* Compute parameters for interactions between i and j atoms */
455 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
456 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
458 /* LENNARD-JONES DISPERSION/REPULSION */
460 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
461 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
463 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
467 fscal = _mm_and_pd(fscal,cutoff_mask);
469 /* Calculate temporary vectorial force */
470 tx = _mm_mul_pd(fscal,dx00);
471 ty = _mm_mul_pd(fscal,dy00);
472 tz = _mm_mul_pd(fscal,dz00);
474 /* Update vectorial force */
475 fix0 = _mm_add_pd(fix0,tx);
476 fiy0 = _mm_add_pd(fiy0,ty);
477 fiz0 = _mm_add_pd(fiz0,tz);
479 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
483 /* Inner loop uses 30 flops */
490 j_coord_offsetA = DIM*jnrA;
492 /* load j atom coordinates */
493 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
496 /* Calculate displacement vector */
497 dx00 = _mm_sub_pd(ix0,jx0);
498 dy00 = _mm_sub_pd(iy0,jy0);
499 dz00 = _mm_sub_pd(iz0,jz0);
501 /* Calculate squared distance and things based on it */
502 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
504 rinvsq00 = sse2_inv_d(rsq00);
506 /* Load parameters for j particles */
507 vdwjidx0A = 2*vdwtype[jnrA+0];
509 /**************************
510 * CALCULATE INTERACTIONS *
511 **************************/
513 if (gmx_mm_any_lt(rsq00,rcutoff2))
516 /* Compute parameters for interactions between i and j atoms */
517 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
519 /* LENNARD-JONES DISPERSION/REPULSION */
521 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
522 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
524 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
528 fscal = _mm_and_pd(fscal,cutoff_mask);
530 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
532 /* Calculate temporary vectorial force */
533 tx = _mm_mul_pd(fscal,dx00);
534 ty = _mm_mul_pd(fscal,dy00);
535 tz = _mm_mul_pd(fscal,dz00);
537 /* Update vectorial force */
538 fix0 = _mm_add_pd(fix0,tx);
539 fiy0 = _mm_add_pd(fiy0,ty);
540 fiz0 = _mm_add_pd(fiz0,tz);
542 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
546 /* Inner loop uses 30 flops */
549 /* End of innermost loop */
551 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
552 f+i_coord_offset,fshift+i_shift_offset);
554 /* Increment number of inner iterations */
555 inneriter += j_index_end - j_index_start;
557 /* Outer loop uses 6 flops */
560 /* Increment number of outer iterations */
563 /* Update outer/inner flops */
565 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*6 + inneriter*30);