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36 * Note: this file was generated by the GROMACS avx_128_fma_single 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_avx_128_fma_single.h"
50 #include "kernelutil_x86_avx_128_fma_single.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwCSTab_GeomP1P1_VF_avx_128_fma_single
54 * Electrostatics interaction: ReactionField
55 * VdW interaction: CubicSplineTable
56 * Geometry: Particle-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecRFCut_VdwCSTab_GeomP1P1_VF_avx_128_fma_single
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,C,D refer to j loop unrolling done with AVX_128, e.g. for the four 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;
76 int jnrA,jnrB,jnrC,jnrD;
77 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
78 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
79 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
81 real *shiftvec,*fshift,*x,*f;
82 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
84 __m128 fscal,rcutoff,rcutoff2,jidxall;
86 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
87 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
88 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
89 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
90 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
93 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
96 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
97 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
99 __m128i ifour = _mm_set1_epi32(4);
100 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
102 __m128 dummy_mask,cutoff_mask;
103 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
104 __m128 one = _mm_set1_ps(1.0);
105 __m128 two = _mm_set1_ps(2.0);
111 jindex = nlist->jindex;
113 shiftidx = nlist->shift;
115 shiftvec = fr->shift_vec[0];
116 fshift = fr->fshift[0];
117 facel = _mm_set1_ps(fr->epsfac);
118 charge = mdatoms->chargeA;
119 krf = _mm_set1_ps(fr->ic->k_rf);
120 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
121 crf = _mm_set1_ps(fr->ic->c_rf);
122 nvdwtype = fr->ntype;
124 vdwtype = mdatoms->typeA;
126 vftab = kernel_data->table_vdw->data;
127 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
129 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
130 rcutoff_scalar = fr->rcoulomb;
131 rcutoff = _mm_set1_ps(rcutoff_scalar);
132 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
134 /* Avoid stupid compiler warnings */
135 jnrA = jnrB = jnrC = jnrD = 0;
144 for(iidx=0;iidx<4*DIM;iidx++)
149 /* Start outer loop over neighborlists */
150 for(iidx=0; iidx<nri; iidx++)
152 /* Load shift vector for this list */
153 i_shift_offset = DIM*shiftidx[iidx];
155 /* Load limits for loop over neighbors */
156 j_index_start = jindex[iidx];
157 j_index_end = jindex[iidx+1];
159 /* Get outer coordinate index */
161 i_coord_offset = DIM*inr;
163 /* Load i particle coords and add shift vector */
164 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
166 fix0 = _mm_setzero_ps();
167 fiy0 = _mm_setzero_ps();
168 fiz0 = _mm_setzero_ps();
170 /* Load parameters for i particles */
171 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
172 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
174 /* Reset potential sums */
175 velecsum = _mm_setzero_ps();
176 vvdwsum = _mm_setzero_ps();
178 /* Start inner kernel loop */
179 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
182 /* Get j neighbor index, and coordinate index */
187 j_coord_offsetA = DIM*jnrA;
188 j_coord_offsetB = DIM*jnrB;
189 j_coord_offsetC = DIM*jnrC;
190 j_coord_offsetD = DIM*jnrD;
192 /* load j atom coordinates */
193 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
194 x+j_coord_offsetC,x+j_coord_offsetD,
197 /* Calculate displacement vector */
198 dx00 = _mm_sub_ps(ix0,jx0);
199 dy00 = _mm_sub_ps(iy0,jy0);
200 dz00 = _mm_sub_ps(iz0,jz0);
202 /* Calculate squared distance and things based on it */
203 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
205 rinv00 = gmx_mm_invsqrt_ps(rsq00);
207 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
209 /* Load parameters for j particles */
210 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
211 charge+jnrC+0,charge+jnrD+0);
212 vdwjidx0A = 2*vdwtype[jnrA+0];
213 vdwjidx0B = 2*vdwtype[jnrB+0];
214 vdwjidx0C = 2*vdwtype[jnrC+0];
215 vdwjidx0D = 2*vdwtype[jnrD+0];
217 /**************************
218 * CALCULATE INTERACTIONS *
219 **************************/
221 if (gmx_mm_any_lt(rsq00,rcutoff2))
224 r00 = _mm_mul_ps(rsq00,rinv00);
226 /* Compute parameters for interactions between i and j atoms */
227 qq00 = _mm_mul_ps(iq0,jq0);
228 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
229 vdwparam+vdwioffset0+vdwjidx0B,
230 vdwparam+vdwioffset0+vdwjidx0C,
231 vdwparam+vdwioffset0+vdwjidx0D,
234 /* Calculate table index by multiplying r with table scale and truncate to integer */
235 rt = _mm_mul_ps(r00,vftabscale);
236 vfitab = _mm_cvttps_epi32(rt);
238 vfeps = _mm_frcz_ps(rt);
240 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
242 twovfeps = _mm_add_ps(vfeps,vfeps);
243 vfitab = _mm_slli_epi32(vfitab,3);
245 /* REACTION-FIELD ELECTROSTATICS */
246 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_macc_ps(krf,rsq00,rinv00),crf));
247 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
249 /* CUBIC SPLINE TABLE DISPERSION */
250 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
251 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
252 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
253 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
254 _MM_TRANSPOSE4_PS(Y,F,G,H);
255 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
256 VV = _mm_macc_ps(vfeps,Fp,Y);
257 vvdw6 = _mm_mul_ps(c6_00,VV);
258 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
259 fvdw6 = _mm_mul_ps(c6_00,FF);
261 /* CUBIC SPLINE TABLE REPULSION */
262 vfitab = _mm_add_epi32(vfitab,ifour);
263 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
264 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
265 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
266 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
267 _MM_TRANSPOSE4_PS(Y,F,G,H);
268 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
269 VV = _mm_macc_ps(vfeps,Fp,Y);
270 vvdw12 = _mm_mul_ps(c12_00,VV);
271 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
272 fvdw12 = _mm_mul_ps(c12_00,FF);
273 vvdw = _mm_add_ps(vvdw12,vvdw6);
274 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
276 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
278 /* Update potential sum for this i atom from the interaction with this j atom. */
279 velec = _mm_and_ps(velec,cutoff_mask);
280 velecsum = _mm_add_ps(velecsum,velec);
281 vvdw = _mm_and_ps(vvdw,cutoff_mask);
282 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
284 fscal = _mm_add_ps(felec,fvdw);
286 fscal = _mm_and_ps(fscal,cutoff_mask);
288 /* Update vectorial force */
289 fix0 = _mm_macc_ps(dx00,fscal,fix0);
290 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
291 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
293 fjptrA = f+j_coord_offsetA;
294 fjptrB = f+j_coord_offsetB;
295 fjptrC = f+j_coord_offsetC;
296 fjptrD = f+j_coord_offsetD;
297 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
298 _mm_mul_ps(dx00,fscal),
299 _mm_mul_ps(dy00,fscal),
300 _mm_mul_ps(dz00,fscal));
304 /* Inner loop uses 75 flops */
310 /* Get j neighbor index, and coordinate index */
311 jnrlistA = jjnr[jidx];
312 jnrlistB = jjnr[jidx+1];
313 jnrlistC = jjnr[jidx+2];
314 jnrlistD = jjnr[jidx+3];
315 /* Sign of each element will be negative for non-real atoms.
316 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
317 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
319 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
320 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
321 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
322 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
323 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
324 j_coord_offsetA = DIM*jnrA;
325 j_coord_offsetB = DIM*jnrB;
326 j_coord_offsetC = DIM*jnrC;
327 j_coord_offsetD = DIM*jnrD;
329 /* load j atom coordinates */
330 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
331 x+j_coord_offsetC,x+j_coord_offsetD,
334 /* Calculate displacement vector */
335 dx00 = _mm_sub_ps(ix0,jx0);
336 dy00 = _mm_sub_ps(iy0,jy0);
337 dz00 = _mm_sub_ps(iz0,jz0);
339 /* Calculate squared distance and things based on it */
340 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
342 rinv00 = gmx_mm_invsqrt_ps(rsq00);
344 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
346 /* Load parameters for j particles */
347 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
348 charge+jnrC+0,charge+jnrD+0);
349 vdwjidx0A = 2*vdwtype[jnrA+0];
350 vdwjidx0B = 2*vdwtype[jnrB+0];
351 vdwjidx0C = 2*vdwtype[jnrC+0];
352 vdwjidx0D = 2*vdwtype[jnrD+0];
354 /**************************
355 * CALCULATE INTERACTIONS *
356 **************************/
358 if (gmx_mm_any_lt(rsq00,rcutoff2))
361 r00 = _mm_mul_ps(rsq00,rinv00);
362 r00 = _mm_andnot_ps(dummy_mask,r00);
364 /* Compute parameters for interactions between i and j atoms */
365 qq00 = _mm_mul_ps(iq0,jq0);
366 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
367 vdwparam+vdwioffset0+vdwjidx0B,
368 vdwparam+vdwioffset0+vdwjidx0C,
369 vdwparam+vdwioffset0+vdwjidx0D,
372 /* Calculate table index by multiplying r with table scale and truncate to integer */
373 rt = _mm_mul_ps(r00,vftabscale);
374 vfitab = _mm_cvttps_epi32(rt);
376 vfeps = _mm_frcz_ps(rt);
378 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
380 twovfeps = _mm_add_ps(vfeps,vfeps);
381 vfitab = _mm_slli_epi32(vfitab,3);
383 /* REACTION-FIELD ELECTROSTATICS */
384 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_macc_ps(krf,rsq00,rinv00),crf));
385 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
387 /* CUBIC SPLINE TABLE DISPERSION */
388 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
389 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
390 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
391 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
392 _MM_TRANSPOSE4_PS(Y,F,G,H);
393 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
394 VV = _mm_macc_ps(vfeps,Fp,Y);
395 vvdw6 = _mm_mul_ps(c6_00,VV);
396 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
397 fvdw6 = _mm_mul_ps(c6_00,FF);
399 /* CUBIC SPLINE TABLE REPULSION */
400 vfitab = _mm_add_epi32(vfitab,ifour);
401 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
402 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
403 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
404 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
405 _MM_TRANSPOSE4_PS(Y,F,G,H);
406 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
407 VV = _mm_macc_ps(vfeps,Fp,Y);
408 vvdw12 = _mm_mul_ps(c12_00,VV);
409 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
410 fvdw12 = _mm_mul_ps(c12_00,FF);
411 vvdw = _mm_add_ps(vvdw12,vvdw6);
412 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
414 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
416 /* Update potential sum for this i atom from the interaction with this j atom. */
417 velec = _mm_and_ps(velec,cutoff_mask);
418 velec = _mm_andnot_ps(dummy_mask,velec);
419 velecsum = _mm_add_ps(velecsum,velec);
420 vvdw = _mm_and_ps(vvdw,cutoff_mask);
421 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
422 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
424 fscal = _mm_add_ps(felec,fvdw);
426 fscal = _mm_and_ps(fscal,cutoff_mask);
428 fscal = _mm_andnot_ps(dummy_mask,fscal);
430 /* Update vectorial force */
431 fix0 = _mm_macc_ps(dx00,fscal,fix0);
432 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
433 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
435 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
436 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
437 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
438 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
439 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
440 _mm_mul_ps(dx00,fscal),
441 _mm_mul_ps(dy00,fscal),
442 _mm_mul_ps(dz00,fscal));
446 /* Inner loop uses 76 flops */
449 /* End of innermost loop */
451 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
452 f+i_coord_offset,fshift+i_shift_offset);
455 /* Update potential energies */
456 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
457 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
459 /* Increment number of inner iterations */
460 inneriter += j_index_end - j_index_start;
462 /* Outer loop uses 9 flops */
465 /* Increment number of outer iterations */
468 /* Update outer/inner flops */
470 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*76);
473 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwCSTab_GeomP1P1_F_avx_128_fma_single
474 * Electrostatics interaction: ReactionField
475 * VdW interaction: CubicSplineTable
476 * Geometry: Particle-Particle
477 * Calculate force/pot: Force
480 nb_kernel_ElecRFCut_VdwCSTab_GeomP1P1_F_avx_128_fma_single
481 (t_nblist * gmx_restrict nlist,
482 rvec * gmx_restrict xx,
483 rvec * gmx_restrict ff,
484 t_forcerec * gmx_restrict fr,
485 t_mdatoms * gmx_restrict mdatoms,
486 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
487 t_nrnb * gmx_restrict nrnb)
489 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
490 * just 0 for non-waters.
491 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
492 * jnr indices corresponding to data put in the four positions in the SIMD register.
494 int i_shift_offset,i_coord_offset,outeriter,inneriter;
495 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
496 int jnrA,jnrB,jnrC,jnrD;
497 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
498 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
499 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
501 real *shiftvec,*fshift,*x,*f;
502 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
504 __m128 fscal,rcutoff,rcutoff2,jidxall;
506 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
507 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
508 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
509 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
510 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
513 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
516 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
517 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
519 __m128i ifour = _mm_set1_epi32(4);
520 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
522 __m128 dummy_mask,cutoff_mask;
523 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
524 __m128 one = _mm_set1_ps(1.0);
525 __m128 two = _mm_set1_ps(2.0);
531 jindex = nlist->jindex;
533 shiftidx = nlist->shift;
535 shiftvec = fr->shift_vec[0];
536 fshift = fr->fshift[0];
537 facel = _mm_set1_ps(fr->epsfac);
538 charge = mdatoms->chargeA;
539 krf = _mm_set1_ps(fr->ic->k_rf);
540 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
541 crf = _mm_set1_ps(fr->ic->c_rf);
542 nvdwtype = fr->ntype;
544 vdwtype = mdatoms->typeA;
546 vftab = kernel_data->table_vdw->data;
547 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
549 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
550 rcutoff_scalar = fr->rcoulomb;
551 rcutoff = _mm_set1_ps(rcutoff_scalar);
552 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
554 /* Avoid stupid compiler warnings */
555 jnrA = jnrB = jnrC = jnrD = 0;
564 for(iidx=0;iidx<4*DIM;iidx++)
569 /* Start outer loop over neighborlists */
570 for(iidx=0; iidx<nri; iidx++)
572 /* Load shift vector for this list */
573 i_shift_offset = DIM*shiftidx[iidx];
575 /* Load limits for loop over neighbors */
576 j_index_start = jindex[iidx];
577 j_index_end = jindex[iidx+1];
579 /* Get outer coordinate index */
581 i_coord_offset = DIM*inr;
583 /* Load i particle coords and add shift vector */
584 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
586 fix0 = _mm_setzero_ps();
587 fiy0 = _mm_setzero_ps();
588 fiz0 = _mm_setzero_ps();
590 /* Load parameters for i particles */
591 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
592 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
594 /* Start inner kernel loop */
595 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
598 /* Get j neighbor index, and coordinate index */
603 j_coord_offsetA = DIM*jnrA;
604 j_coord_offsetB = DIM*jnrB;
605 j_coord_offsetC = DIM*jnrC;
606 j_coord_offsetD = DIM*jnrD;
608 /* load j atom coordinates */
609 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
610 x+j_coord_offsetC,x+j_coord_offsetD,
613 /* Calculate displacement vector */
614 dx00 = _mm_sub_ps(ix0,jx0);
615 dy00 = _mm_sub_ps(iy0,jy0);
616 dz00 = _mm_sub_ps(iz0,jz0);
618 /* Calculate squared distance and things based on it */
619 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
621 rinv00 = gmx_mm_invsqrt_ps(rsq00);
623 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
625 /* Load parameters for j particles */
626 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
627 charge+jnrC+0,charge+jnrD+0);
628 vdwjidx0A = 2*vdwtype[jnrA+0];
629 vdwjidx0B = 2*vdwtype[jnrB+0];
630 vdwjidx0C = 2*vdwtype[jnrC+0];
631 vdwjidx0D = 2*vdwtype[jnrD+0];
633 /**************************
634 * CALCULATE INTERACTIONS *
635 **************************/
637 if (gmx_mm_any_lt(rsq00,rcutoff2))
640 r00 = _mm_mul_ps(rsq00,rinv00);
642 /* Compute parameters for interactions between i and j atoms */
643 qq00 = _mm_mul_ps(iq0,jq0);
644 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
645 vdwparam+vdwioffset0+vdwjidx0B,
646 vdwparam+vdwioffset0+vdwjidx0C,
647 vdwparam+vdwioffset0+vdwjidx0D,
650 /* Calculate table index by multiplying r with table scale and truncate to integer */
651 rt = _mm_mul_ps(r00,vftabscale);
652 vfitab = _mm_cvttps_epi32(rt);
654 vfeps = _mm_frcz_ps(rt);
656 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
658 twovfeps = _mm_add_ps(vfeps,vfeps);
659 vfitab = _mm_slli_epi32(vfitab,3);
661 /* REACTION-FIELD ELECTROSTATICS */
662 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
664 /* CUBIC SPLINE TABLE DISPERSION */
665 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
666 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
667 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
668 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
669 _MM_TRANSPOSE4_PS(Y,F,G,H);
670 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
671 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
672 fvdw6 = _mm_mul_ps(c6_00,FF);
674 /* CUBIC SPLINE TABLE REPULSION */
675 vfitab = _mm_add_epi32(vfitab,ifour);
676 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
677 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
678 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
679 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
680 _MM_TRANSPOSE4_PS(Y,F,G,H);
681 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
682 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
683 fvdw12 = _mm_mul_ps(c12_00,FF);
684 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
686 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
688 fscal = _mm_add_ps(felec,fvdw);
690 fscal = _mm_and_ps(fscal,cutoff_mask);
692 /* Update vectorial force */
693 fix0 = _mm_macc_ps(dx00,fscal,fix0);
694 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
695 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
697 fjptrA = f+j_coord_offsetA;
698 fjptrB = f+j_coord_offsetB;
699 fjptrC = f+j_coord_offsetC;
700 fjptrD = f+j_coord_offsetD;
701 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
702 _mm_mul_ps(dx00,fscal),
703 _mm_mul_ps(dy00,fscal),
704 _mm_mul_ps(dz00,fscal));
708 /* Inner loop uses 60 flops */
714 /* Get j neighbor index, and coordinate index */
715 jnrlistA = jjnr[jidx];
716 jnrlistB = jjnr[jidx+1];
717 jnrlistC = jjnr[jidx+2];
718 jnrlistD = jjnr[jidx+3];
719 /* Sign of each element will be negative for non-real atoms.
720 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
721 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
723 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
724 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
725 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
726 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
727 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
728 j_coord_offsetA = DIM*jnrA;
729 j_coord_offsetB = DIM*jnrB;
730 j_coord_offsetC = DIM*jnrC;
731 j_coord_offsetD = DIM*jnrD;
733 /* load j atom coordinates */
734 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
735 x+j_coord_offsetC,x+j_coord_offsetD,
738 /* Calculate displacement vector */
739 dx00 = _mm_sub_ps(ix0,jx0);
740 dy00 = _mm_sub_ps(iy0,jy0);
741 dz00 = _mm_sub_ps(iz0,jz0);
743 /* Calculate squared distance and things based on it */
744 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
746 rinv00 = gmx_mm_invsqrt_ps(rsq00);
748 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
750 /* Load parameters for j particles */
751 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
752 charge+jnrC+0,charge+jnrD+0);
753 vdwjidx0A = 2*vdwtype[jnrA+0];
754 vdwjidx0B = 2*vdwtype[jnrB+0];
755 vdwjidx0C = 2*vdwtype[jnrC+0];
756 vdwjidx0D = 2*vdwtype[jnrD+0];
758 /**************************
759 * CALCULATE INTERACTIONS *
760 **************************/
762 if (gmx_mm_any_lt(rsq00,rcutoff2))
765 r00 = _mm_mul_ps(rsq00,rinv00);
766 r00 = _mm_andnot_ps(dummy_mask,r00);
768 /* Compute parameters for interactions between i and j atoms */
769 qq00 = _mm_mul_ps(iq0,jq0);
770 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
771 vdwparam+vdwioffset0+vdwjidx0B,
772 vdwparam+vdwioffset0+vdwjidx0C,
773 vdwparam+vdwioffset0+vdwjidx0D,
776 /* Calculate table index by multiplying r with table scale and truncate to integer */
777 rt = _mm_mul_ps(r00,vftabscale);
778 vfitab = _mm_cvttps_epi32(rt);
780 vfeps = _mm_frcz_ps(rt);
782 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
784 twovfeps = _mm_add_ps(vfeps,vfeps);
785 vfitab = _mm_slli_epi32(vfitab,3);
787 /* REACTION-FIELD ELECTROSTATICS */
788 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
790 /* CUBIC SPLINE TABLE DISPERSION */
791 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
792 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
793 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
794 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
795 _MM_TRANSPOSE4_PS(Y,F,G,H);
796 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
797 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
798 fvdw6 = _mm_mul_ps(c6_00,FF);
800 /* CUBIC SPLINE TABLE REPULSION */
801 vfitab = _mm_add_epi32(vfitab,ifour);
802 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
803 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
804 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
805 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
806 _MM_TRANSPOSE4_PS(Y,F,G,H);
807 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
808 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
809 fvdw12 = _mm_mul_ps(c12_00,FF);
810 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
812 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
814 fscal = _mm_add_ps(felec,fvdw);
816 fscal = _mm_and_ps(fscal,cutoff_mask);
818 fscal = _mm_andnot_ps(dummy_mask,fscal);
820 /* Update vectorial force */
821 fix0 = _mm_macc_ps(dx00,fscal,fix0);
822 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
823 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
825 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
826 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
827 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
828 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
829 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
830 _mm_mul_ps(dx00,fscal),
831 _mm_mul_ps(dy00,fscal),
832 _mm_mul_ps(dz00,fscal));
836 /* Inner loop uses 61 flops */
839 /* End of innermost loop */
841 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
842 f+i_coord_offset,fshift+i_shift_offset);
844 /* Increment number of inner iterations */
845 inneriter += j_index_end - j_index_start;
847 /* Outer loop uses 7 flops */
850 /* Increment number of outer iterations */
853 /* Update outer/inner flops */
855 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*61);