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36 * Note: this file was generated by the GROMACS sse4_1_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "gromacs/legacyheaders/types/simple.h"
46 #include "gromacs/math/vec.h"
47 #include "gromacs/legacyheaders/nrnb.h"
49 #include "gromacs/simd/math_x86_sse4_1_double.h"
50 #include "kernelutil_x86_sse4_1_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecNone_VdwLJSh_GeomP1P1_VF_sse4_1_double
54 * Electrostatics interaction: None
55 * VdW interaction: LennardJones
56 * Geometry: Particle-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecNone_VdwLJSh_GeomP1P1_VF_sse4_1_double
61 (t_nblist * gmx_restrict nlist,
62 rvec * gmx_restrict xx,
63 rvec * gmx_restrict ff,
64 t_forcerec * gmx_restrict fr,
65 t_mdatoms * gmx_restrict mdatoms,
66 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
67 t_nrnb * gmx_restrict nrnb)
69 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
70 * just 0 for non-waters.
71 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
72 * jnr indices corresponding to data put in the four positions in the SIMD register.
74 int i_shift_offset,i_coord_offset,outeriter,inneriter;
75 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
77 int j_coord_offsetA,j_coord_offsetB;
78 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
80 real *shiftvec,*fshift,*x,*f;
81 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
83 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
84 int vdwjidx0A,vdwjidx0B;
85 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
86 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
88 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
91 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
92 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
93 __m128d dummy_mask,cutoff_mask;
94 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
95 __m128d one = _mm_set1_pd(1.0);
96 __m128d two = _mm_set1_pd(2.0);
102 jindex = nlist->jindex;
104 shiftidx = nlist->shift;
106 shiftvec = fr->shift_vec[0];
107 fshift = fr->fshift[0];
108 nvdwtype = fr->ntype;
110 vdwtype = mdatoms->typeA;
112 rcutoff_scalar = fr->rvdw;
113 rcutoff = _mm_set1_pd(rcutoff_scalar);
114 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
116 sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
117 rvdw = _mm_set1_pd(fr->rvdw);
119 /* Avoid stupid compiler warnings */
127 /* Start outer loop over neighborlists */
128 for(iidx=0; iidx<nri; iidx++)
130 /* Load shift vector for this list */
131 i_shift_offset = DIM*shiftidx[iidx];
133 /* Load limits for loop over neighbors */
134 j_index_start = jindex[iidx];
135 j_index_end = jindex[iidx+1];
137 /* Get outer coordinate index */
139 i_coord_offset = DIM*inr;
141 /* Load i particle coords and add shift vector */
142 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
144 fix0 = _mm_setzero_pd();
145 fiy0 = _mm_setzero_pd();
146 fiz0 = _mm_setzero_pd();
148 /* Load parameters for i particles */
149 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
151 /* Reset potential sums */
152 vvdwsum = _mm_setzero_pd();
154 /* Start inner kernel loop */
155 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
158 /* Get j neighbor index, and coordinate index */
161 j_coord_offsetA = DIM*jnrA;
162 j_coord_offsetB = DIM*jnrB;
164 /* load j atom coordinates */
165 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
168 /* Calculate displacement vector */
169 dx00 = _mm_sub_pd(ix0,jx0);
170 dy00 = _mm_sub_pd(iy0,jy0);
171 dz00 = _mm_sub_pd(iz0,jz0);
173 /* Calculate squared distance and things based on it */
174 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
176 rinvsq00 = gmx_mm_inv_pd(rsq00);
178 /* Load parameters for j particles */
179 vdwjidx0A = 2*vdwtype[jnrA+0];
180 vdwjidx0B = 2*vdwtype[jnrB+0];
182 /**************************
183 * CALCULATE INTERACTIONS *
184 **************************/
186 if (gmx_mm_any_lt(rsq00,rcutoff2))
189 /* Compute parameters for interactions between i and j atoms */
190 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
191 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
193 /* LENNARD-JONES DISPERSION/REPULSION */
195 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
196 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
197 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
198 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) ,
199 _mm_mul_pd( _mm_sub_pd(vvdw6,_mm_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
200 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
202 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
204 /* Update potential sum for this i atom from the interaction with this j atom. */
205 vvdw = _mm_and_pd(vvdw,cutoff_mask);
206 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
210 fscal = _mm_and_pd(fscal,cutoff_mask);
212 /* Calculate temporary vectorial force */
213 tx = _mm_mul_pd(fscal,dx00);
214 ty = _mm_mul_pd(fscal,dy00);
215 tz = _mm_mul_pd(fscal,dz00);
217 /* Update vectorial force */
218 fix0 = _mm_add_pd(fix0,tx);
219 fiy0 = _mm_add_pd(fiy0,ty);
220 fiz0 = _mm_add_pd(fiz0,tz);
222 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
226 /* Inner loop uses 41 flops */
233 j_coord_offsetA = DIM*jnrA;
235 /* load j atom coordinates */
236 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
239 /* Calculate displacement vector */
240 dx00 = _mm_sub_pd(ix0,jx0);
241 dy00 = _mm_sub_pd(iy0,jy0);
242 dz00 = _mm_sub_pd(iz0,jz0);
244 /* Calculate squared distance and things based on it */
245 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
247 rinvsq00 = gmx_mm_inv_pd(rsq00);
249 /* Load parameters for j particles */
250 vdwjidx0A = 2*vdwtype[jnrA+0];
252 /**************************
253 * CALCULATE INTERACTIONS *
254 **************************/
256 if (gmx_mm_any_lt(rsq00,rcutoff2))
259 /* Compute parameters for interactions between i and j atoms */
260 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
262 /* LENNARD-JONES DISPERSION/REPULSION */
264 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
265 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
266 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
267 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) ,
268 _mm_mul_pd( _mm_sub_pd(vvdw6,_mm_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
269 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
271 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
273 /* Update potential sum for this i atom from the interaction with this j atom. */
274 vvdw = _mm_and_pd(vvdw,cutoff_mask);
275 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
276 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
280 fscal = _mm_and_pd(fscal,cutoff_mask);
282 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
284 /* Calculate temporary vectorial force */
285 tx = _mm_mul_pd(fscal,dx00);
286 ty = _mm_mul_pd(fscal,dy00);
287 tz = _mm_mul_pd(fscal,dz00);
289 /* Update vectorial force */
290 fix0 = _mm_add_pd(fix0,tx);
291 fiy0 = _mm_add_pd(fiy0,ty);
292 fiz0 = _mm_add_pd(fiz0,tz);
294 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
298 /* Inner loop uses 41 flops */
301 /* End of innermost loop */
303 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
304 f+i_coord_offset,fshift+i_shift_offset);
307 /* Update potential energies */
308 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
310 /* Increment number of inner iterations */
311 inneriter += j_index_end - j_index_start;
313 /* Outer loop uses 7 flops */
316 /* Increment number of outer iterations */
319 /* Update outer/inner flops */
321 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*7 + inneriter*41);
324 * Gromacs nonbonded kernel: nb_kernel_ElecNone_VdwLJSh_GeomP1P1_F_sse4_1_double
325 * Electrostatics interaction: None
326 * VdW interaction: LennardJones
327 * Geometry: Particle-Particle
328 * Calculate force/pot: Force
331 nb_kernel_ElecNone_VdwLJSh_GeomP1P1_F_sse4_1_double
332 (t_nblist * gmx_restrict nlist,
333 rvec * gmx_restrict xx,
334 rvec * gmx_restrict ff,
335 t_forcerec * gmx_restrict fr,
336 t_mdatoms * gmx_restrict mdatoms,
337 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
338 t_nrnb * gmx_restrict nrnb)
340 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
341 * just 0 for non-waters.
342 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
343 * jnr indices corresponding to data put in the four positions in the SIMD register.
345 int i_shift_offset,i_coord_offset,outeriter,inneriter;
346 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
348 int j_coord_offsetA,j_coord_offsetB;
349 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
351 real *shiftvec,*fshift,*x,*f;
352 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
354 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
355 int vdwjidx0A,vdwjidx0B;
356 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
357 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
359 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
362 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
363 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
364 __m128d dummy_mask,cutoff_mask;
365 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
366 __m128d one = _mm_set1_pd(1.0);
367 __m128d two = _mm_set1_pd(2.0);
373 jindex = nlist->jindex;
375 shiftidx = nlist->shift;
377 shiftvec = fr->shift_vec[0];
378 fshift = fr->fshift[0];
379 nvdwtype = fr->ntype;
381 vdwtype = mdatoms->typeA;
383 rcutoff_scalar = fr->rvdw;
384 rcutoff = _mm_set1_pd(rcutoff_scalar);
385 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
387 sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
388 rvdw = _mm_set1_pd(fr->rvdw);
390 /* Avoid stupid compiler warnings */
398 /* Start outer loop over neighborlists */
399 for(iidx=0; iidx<nri; iidx++)
401 /* Load shift vector for this list */
402 i_shift_offset = DIM*shiftidx[iidx];
404 /* Load limits for loop over neighbors */
405 j_index_start = jindex[iidx];
406 j_index_end = jindex[iidx+1];
408 /* Get outer coordinate index */
410 i_coord_offset = DIM*inr;
412 /* Load i particle coords and add shift vector */
413 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
415 fix0 = _mm_setzero_pd();
416 fiy0 = _mm_setzero_pd();
417 fiz0 = _mm_setzero_pd();
419 /* Load parameters for i particles */
420 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
422 /* Start inner kernel loop */
423 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
426 /* Get j neighbor index, and coordinate index */
429 j_coord_offsetA = DIM*jnrA;
430 j_coord_offsetB = DIM*jnrB;
432 /* load j atom coordinates */
433 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
436 /* Calculate displacement vector */
437 dx00 = _mm_sub_pd(ix0,jx0);
438 dy00 = _mm_sub_pd(iy0,jy0);
439 dz00 = _mm_sub_pd(iz0,jz0);
441 /* Calculate squared distance and things based on it */
442 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
444 rinvsq00 = gmx_mm_inv_pd(rsq00);
446 /* Load parameters for j particles */
447 vdwjidx0A = 2*vdwtype[jnrA+0];
448 vdwjidx0B = 2*vdwtype[jnrB+0];
450 /**************************
451 * CALCULATE INTERACTIONS *
452 **************************/
454 if (gmx_mm_any_lt(rsq00,rcutoff2))
457 /* Compute parameters for interactions between i and j atoms */
458 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
459 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
461 /* LENNARD-JONES DISPERSION/REPULSION */
463 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
464 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
466 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
470 fscal = _mm_and_pd(fscal,cutoff_mask);
472 /* Calculate temporary vectorial force */
473 tx = _mm_mul_pd(fscal,dx00);
474 ty = _mm_mul_pd(fscal,dy00);
475 tz = _mm_mul_pd(fscal,dz00);
477 /* Update vectorial force */
478 fix0 = _mm_add_pd(fix0,tx);
479 fiy0 = _mm_add_pd(fiy0,ty);
480 fiz0 = _mm_add_pd(fiz0,tz);
482 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
486 /* Inner loop uses 30 flops */
493 j_coord_offsetA = DIM*jnrA;
495 /* load j atom coordinates */
496 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
499 /* Calculate displacement vector */
500 dx00 = _mm_sub_pd(ix0,jx0);
501 dy00 = _mm_sub_pd(iy0,jy0);
502 dz00 = _mm_sub_pd(iz0,jz0);
504 /* Calculate squared distance and things based on it */
505 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
507 rinvsq00 = gmx_mm_inv_pd(rsq00);
509 /* Load parameters for j particles */
510 vdwjidx0A = 2*vdwtype[jnrA+0];
512 /**************************
513 * CALCULATE INTERACTIONS *
514 **************************/
516 if (gmx_mm_any_lt(rsq00,rcutoff2))
519 /* Compute parameters for interactions between i and j atoms */
520 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
522 /* LENNARD-JONES DISPERSION/REPULSION */
524 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
525 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
527 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
531 fscal = _mm_and_pd(fscal,cutoff_mask);
533 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
535 /* Calculate temporary vectorial force */
536 tx = _mm_mul_pd(fscal,dx00);
537 ty = _mm_mul_pd(fscal,dy00);
538 tz = _mm_mul_pd(fscal,dz00);
540 /* Update vectorial force */
541 fix0 = _mm_add_pd(fix0,tx);
542 fiy0 = _mm_add_pd(fiy0,ty);
543 fiz0 = _mm_add_pd(fiz0,tz);
545 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
549 /* Inner loop uses 30 flops */
552 /* End of innermost loop */
554 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
555 f+i_coord_offset,fshift+i_shift_offset);
557 /* Increment number of inner iterations */
558 inneriter += j_index_end - j_index_start;
560 /* Outer loop uses 6 flops */
563 /* Increment number of outer iterations */
566 /* Update outer/inner flops */
568 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*6 + inneriter*30);