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36 * Note: this file was generated by the GROMACS avx_128_fma_single kernel generator.
42 #include "../nb_kernel.h"
43 #include "gromacs/legacyheaders/types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "gromacs/legacyheaders/nrnb.h"
47 #include "gromacs/simd/math_x86_avx_128_fma_single.h"
48 #include "kernelutil_x86_avx_128_fma_single.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_VF_avx_128_fma_single
52 * Electrostatics interaction: ReactionField
53 * VdW interaction: LennardJones
54 * Geometry: Water3-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_VF_avx_128_fma_single
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
74 int jnrA,jnrB,jnrC,jnrD;
75 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
76 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
77 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
79 real *shiftvec,*fshift,*x,*f;
80 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
82 __m128 fscal,rcutoff,rcutoff2,jidxall;
84 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
86 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
88 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
89 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
90 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
91 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
92 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
93 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
94 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
97 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
100 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
101 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
102 __m128 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
103 real rswitch_scalar,d_scalar;
104 __m128 dummy_mask,cutoff_mask;
105 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
106 __m128 one = _mm_set1_ps(1.0);
107 __m128 two = _mm_set1_ps(2.0);
113 jindex = nlist->jindex;
115 shiftidx = nlist->shift;
117 shiftvec = fr->shift_vec[0];
118 fshift = fr->fshift[0];
119 facel = _mm_set1_ps(fr->epsfac);
120 charge = mdatoms->chargeA;
121 krf = _mm_set1_ps(fr->ic->k_rf);
122 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
123 crf = _mm_set1_ps(fr->ic->c_rf);
124 nvdwtype = fr->ntype;
126 vdwtype = mdatoms->typeA;
128 /* Setup water-specific parameters */
129 inr = nlist->iinr[0];
130 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
131 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
132 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
133 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
135 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
136 rcutoff_scalar = fr->rcoulomb;
137 rcutoff = _mm_set1_ps(rcutoff_scalar);
138 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
140 rswitch_scalar = fr->rvdw_switch;
141 rswitch = _mm_set1_ps(rswitch_scalar);
142 /* Setup switch parameters */
143 d_scalar = rcutoff_scalar-rswitch_scalar;
144 d = _mm_set1_ps(d_scalar);
145 swV3 = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
146 swV4 = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
147 swV5 = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
148 swF2 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
149 swF3 = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
150 swF4 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
152 /* Avoid stupid compiler warnings */
153 jnrA = jnrB = jnrC = jnrD = 0;
162 for(iidx=0;iidx<4*DIM;iidx++)
167 /* Start outer loop over neighborlists */
168 for(iidx=0; iidx<nri; iidx++)
170 /* Load shift vector for this list */
171 i_shift_offset = DIM*shiftidx[iidx];
173 /* Load limits for loop over neighbors */
174 j_index_start = jindex[iidx];
175 j_index_end = jindex[iidx+1];
177 /* Get outer coordinate index */
179 i_coord_offset = DIM*inr;
181 /* Load i particle coords and add shift vector */
182 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
183 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
185 fix0 = _mm_setzero_ps();
186 fiy0 = _mm_setzero_ps();
187 fiz0 = _mm_setzero_ps();
188 fix1 = _mm_setzero_ps();
189 fiy1 = _mm_setzero_ps();
190 fiz1 = _mm_setzero_ps();
191 fix2 = _mm_setzero_ps();
192 fiy2 = _mm_setzero_ps();
193 fiz2 = _mm_setzero_ps();
195 /* Reset potential sums */
196 velecsum = _mm_setzero_ps();
197 vvdwsum = _mm_setzero_ps();
199 /* Start inner kernel loop */
200 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
203 /* Get j neighbor index, and coordinate index */
208 j_coord_offsetA = DIM*jnrA;
209 j_coord_offsetB = DIM*jnrB;
210 j_coord_offsetC = DIM*jnrC;
211 j_coord_offsetD = DIM*jnrD;
213 /* load j atom coordinates */
214 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
215 x+j_coord_offsetC,x+j_coord_offsetD,
218 /* Calculate displacement vector */
219 dx00 = _mm_sub_ps(ix0,jx0);
220 dy00 = _mm_sub_ps(iy0,jy0);
221 dz00 = _mm_sub_ps(iz0,jz0);
222 dx10 = _mm_sub_ps(ix1,jx0);
223 dy10 = _mm_sub_ps(iy1,jy0);
224 dz10 = _mm_sub_ps(iz1,jz0);
225 dx20 = _mm_sub_ps(ix2,jx0);
226 dy20 = _mm_sub_ps(iy2,jy0);
227 dz20 = _mm_sub_ps(iz2,jz0);
229 /* Calculate squared distance and things based on it */
230 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
231 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
232 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
234 rinv00 = gmx_mm_invsqrt_ps(rsq00);
235 rinv10 = gmx_mm_invsqrt_ps(rsq10);
236 rinv20 = gmx_mm_invsqrt_ps(rsq20);
238 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
239 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
240 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
242 /* Load parameters for j particles */
243 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
244 charge+jnrC+0,charge+jnrD+0);
245 vdwjidx0A = 2*vdwtype[jnrA+0];
246 vdwjidx0B = 2*vdwtype[jnrB+0];
247 vdwjidx0C = 2*vdwtype[jnrC+0];
248 vdwjidx0D = 2*vdwtype[jnrD+0];
250 fjx0 = _mm_setzero_ps();
251 fjy0 = _mm_setzero_ps();
252 fjz0 = _mm_setzero_ps();
254 /**************************
255 * CALCULATE INTERACTIONS *
256 **************************/
258 if (gmx_mm_any_lt(rsq00,rcutoff2))
261 r00 = _mm_mul_ps(rsq00,rinv00);
263 /* Compute parameters for interactions between i and j atoms */
264 qq00 = _mm_mul_ps(iq0,jq0);
265 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
266 vdwparam+vdwioffset0+vdwjidx0B,
267 vdwparam+vdwioffset0+vdwjidx0C,
268 vdwparam+vdwioffset0+vdwjidx0D,
271 /* REACTION-FIELD ELECTROSTATICS */
272 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_macc_ps(krf,rsq00,rinv00),crf));
273 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
275 /* LENNARD-JONES DISPERSION/REPULSION */
277 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
278 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
279 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
280 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
281 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
283 d = _mm_sub_ps(r00,rswitch);
284 d = _mm_max_ps(d,_mm_setzero_ps());
285 d2 = _mm_mul_ps(d,d);
286 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
288 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
290 /* Evaluate switch function */
291 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
292 fvdw = _mm_msub_ps( fvdw,sw , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
293 vvdw = _mm_mul_ps(vvdw,sw);
294 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
296 /* Update potential sum for this i atom from the interaction with this j atom. */
297 velec = _mm_and_ps(velec,cutoff_mask);
298 velecsum = _mm_add_ps(velecsum,velec);
299 vvdw = _mm_and_ps(vvdw,cutoff_mask);
300 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
302 fscal = _mm_add_ps(felec,fvdw);
304 fscal = _mm_and_ps(fscal,cutoff_mask);
306 /* Update vectorial force */
307 fix0 = _mm_macc_ps(dx00,fscal,fix0);
308 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
309 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
311 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
312 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
313 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
317 /**************************
318 * CALCULATE INTERACTIONS *
319 **************************/
321 if (gmx_mm_any_lt(rsq10,rcutoff2))
324 /* Compute parameters for interactions between i and j atoms */
325 qq10 = _mm_mul_ps(iq1,jq0);
327 /* REACTION-FIELD ELECTROSTATICS */
328 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_macc_ps(krf,rsq10,rinv10),crf));
329 felec = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
331 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
333 /* Update potential sum for this i atom from the interaction with this j atom. */
334 velec = _mm_and_ps(velec,cutoff_mask);
335 velecsum = _mm_add_ps(velecsum,velec);
339 fscal = _mm_and_ps(fscal,cutoff_mask);
341 /* Update vectorial force */
342 fix1 = _mm_macc_ps(dx10,fscal,fix1);
343 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
344 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
346 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
347 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
348 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
352 /**************************
353 * CALCULATE INTERACTIONS *
354 **************************/
356 if (gmx_mm_any_lt(rsq20,rcutoff2))
359 /* Compute parameters for interactions between i and j atoms */
360 qq20 = _mm_mul_ps(iq2,jq0);
362 /* REACTION-FIELD ELECTROSTATICS */
363 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_macc_ps(krf,rsq20,rinv20),crf));
364 felec = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
366 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
368 /* Update potential sum for this i atom from the interaction with this j atom. */
369 velec = _mm_and_ps(velec,cutoff_mask);
370 velecsum = _mm_add_ps(velecsum,velec);
374 fscal = _mm_and_ps(fscal,cutoff_mask);
376 /* Update vectorial force */
377 fix2 = _mm_macc_ps(dx20,fscal,fix2);
378 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
379 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
381 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
382 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
383 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
387 fjptrA = f+j_coord_offsetA;
388 fjptrB = f+j_coord_offsetB;
389 fjptrC = f+j_coord_offsetC;
390 fjptrD = f+j_coord_offsetD;
392 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
394 /* Inner loop uses 151 flops */
400 /* Get j neighbor index, and coordinate index */
401 jnrlistA = jjnr[jidx];
402 jnrlistB = jjnr[jidx+1];
403 jnrlistC = jjnr[jidx+2];
404 jnrlistD = jjnr[jidx+3];
405 /* Sign of each element will be negative for non-real atoms.
406 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
407 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
409 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
410 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
411 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
412 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
413 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
414 j_coord_offsetA = DIM*jnrA;
415 j_coord_offsetB = DIM*jnrB;
416 j_coord_offsetC = DIM*jnrC;
417 j_coord_offsetD = DIM*jnrD;
419 /* load j atom coordinates */
420 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
421 x+j_coord_offsetC,x+j_coord_offsetD,
424 /* Calculate displacement vector */
425 dx00 = _mm_sub_ps(ix0,jx0);
426 dy00 = _mm_sub_ps(iy0,jy0);
427 dz00 = _mm_sub_ps(iz0,jz0);
428 dx10 = _mm_sub_ps(ix1,jx0);
429 dy10 = _mm_sub_ps(iy1,jy0);
430 dz10 = _mm_sub_ps(iz1,jz0);
431 dx20 = _mm_sub_ps(ix2,jx0);
432 dy20 = _mm_sub_ps(iy2,jy0);
433 dz20 = _mm_sub_ps(iz2,jz0);
435 /* Calculate squared distance and things based on it */
436 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
437 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
438 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
440 rinv00 = gmx_mm_invsqrt_ps(rsq00);
441 rinv10 = gmx_mm_invsqrt_ps(rsq10);
442 rinv20 = gmx_mm_invsqrt_ps(rsq20);
444 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
445 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
446 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
448 /* Load parameters for j particles */
449 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
450 charge+jnrC+0,charge+jnrD+0);
451 vdwjidx0A = 2*vdwtype[jnrA+0];
452 vdwjidx0B = 2*vdwtype[jnrB+0];
453 vdwjidx0C = 2*vdwtype[jnrC+0];
454 vdwjidx0D = 2*vdwtype[jnrD+0];
456 fjx0 = _mm_setzero_ps();
457 fjy0 = _mm_setzero_ps();
458 fjz0 = _mm_setzero_ps();
460 /**************************
461 * CALCULATE INTERACTIONS *
462 **************************/
464 if (gmx_mm_any_lt(rsq00,rcutoff2))
467 r00 = _mm_mul_ps(rsq00,rinv00);
468 r00 = _mm_andnot_ps(dummy_mask,r00);
470 /* Compute parameters for interactions between i and j atoms */
471 qq00 = _mm_mul_ps(iq0,jq0);
472 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
473 vdwparam+vdwioffset0+vdwjidx0B,
474 vdwparam+vdwioffset0+vdwjidx0C,
475 vdwparam+vdwioffset0+vdwjidx0D,
478 /* REACTION-FIELD ELECTROSTATICS */
479 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_macc_ps(krf,rsq00,rinv00),crf));
480 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
482 /* LENNARD-JONES DISPERSION/REPULSION */
484 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
485 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
486 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
487 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
488 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
490 d = _mm_sub_ps(r00,rswitch);
491 d = _mm_max_ps(d,_mm_setzero_ps());
492 d2 = _mm_mul_ps(d,d);
493 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
495 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
497 /* Evaluate switch function */
498 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
499 fvdw = _mm_msub_ps( fvdw,sw , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
500 vvdw = _mm_mul_ps(vvdw,sw);
501 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
503 /* Update potential sum for this i atom from the interaction with this j atom. */
504 velec = _mm_and_ps(velec,cutoff_mask);
505 velec = _mm_andnot_ps(dummy_mask,velec);
506 velecsum = _mm_add_ps(velecsum,velec);
507 vvdw = _mm_and_ps(vvdw,cutoff_mask);
508 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
509 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
511 fscal = _mm_add_ps(felec,fvdw);
513 fscal = _mm_and_ps(fscal,cutoff_mask);
515 fscal = _mm_andnot_ps(dummy_mask,fscal);
517 /* Update vectorial force */
518 fix0 = _mm_macc_ps(dx00,fscal,fix0);
519 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
520 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
522 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
523 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
524 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
528 /**************************
529 * CALCULATE INTERACTIONS *
530 **************************/
532 if (gmx_mm_any_lt(rsq10,rcutoff2))
535 /* Compute parameters for interactions between i and j atoms */
536 qq10 = _mm_mul_ps(iq1,jq0);
538 /* REACTION-FIELD ELECTROSTATICS */
539 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_macc_ps(krf,rsq10,rinv10),crf));
540 felec = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
542 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
544 /* Update potential sum for this i atom from the interaction with this j atom. */
545 velec = _mm_and_ps(velec,cutoff_mask);
546 velec = _mm_andnot_ps(dummy_mask,velec);
547 velecsum = _mm_add_ps(velecsum,velec);
551 fscal = _mm_and_ps(fscal,cutoff_mask);
553 fscal = _mm_andnot_ps(dummy_mask,fscal);
555 /* Update vectorial force */
556 fix1 = _mm_macc_ps(dx10,fscal,fix1);
557 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
558 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
560 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
561 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
562 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
566 /**************************
567 * CALCULATE INTERACTIONS *
568 **************************/
570 if (gmx_mm_any_lt(rsq20,rcutoff2))
573 /* Compute parameters for interactions between i and j atoms */
574 qq20 = _mm_mul_ps(iq2,jq0);
576 /* REACTION-FIELD ELECTROSTATICS */
577 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_macc_ps(krf,rsq20,rinv20),crf));
578 felec = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
580 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
582 /* Update potential sum for this i atom from the interaction with this j atom. */
583 velec = _mm_and_ps(velec,cutoff_mask);
584 velec = _mm_andnot_ps(dummy_mask,velec);
585 velecsum = _mm_add_ps(velecsum,velec);
589 fscal = _mm_and_ps(fscal,cutoff_mask);
591 fscal = _mm_andnot_ps(dummy_mask,fscal);
593 /* Update vectorial force */
594 fix2 = _mm_macc_ps(dx20,fscal,fix2);
595 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
596 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
598 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
599 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
600 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
604 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
605 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
606 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
607 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
609 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
611 /* Inner loop uses 152 flops */
614 /* End of innermost loop */
616 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
617 f+i_coord_offset,fshift+i_shift_offset);
620 /* Update potential energies */
621 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
622 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
624 /* Increment number of inner iterations */
625 inneriter += j_index_end - j_index_start;
627 /* Outer loop uses 20 flops */
630 /* Increment number of outer iterations */
633 /* Update outer/inner flops */
635 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*152);
638 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_F_avx_128_fma_single
639 * Electrostatics interaction: ReactionField
640 * VdW interaction: LennardJones
641 * Geometry: Water3-Particle
642 * Calculate force/pot: Force
645 nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_F_avx_128_fma_single
646 (t_nblist * gmx_restrict nlist,
647 rvec * gmx_restrict xx,
648 rvec * gmx_restrict ff,
649 t_forcerec * gmx_restrict fr,
650 t_mdatoms * gmx_restrict mdatoms,
651 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
652 t_nrnb * gmx_restrict nrnb)
654 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
655 * just 0 for non-waters.
656 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
657 * jnr indices corresponding to data put in the four positions in the SIMD register.
659 int i_shift_offset,i_coord_offset,outeriter,inneriter;
660 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
661 int jnrA,jnrB,jnrC,jnrD;
662 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
663 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
664 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
666 real *shiftvec,*fshift,*x,*f;
667 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
669 __m128 fscal,rcutoff,rcutoff2,jidxall;
671 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
673 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
675 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
676 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
677 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
678 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
679 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
680 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
681 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
684 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
687 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
688 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
689 __m128 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
690 real rswitch_scalar,d_scalar;
691 __m128 dummy_mask,cutoff_mask;
692 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
693 __m128 one = _mm_set1_ps(1.0);
694 __m128 two = _mm_set1_ps(2.0);
700 jindex = nlist->jindex;
702 shiftidx = nlist->shift;
704 shiftvec = fr->shift_vec[0];
705 fshift = fr->fshift[0];
706 facel = _mm_set1_ps(fr->epsfac);
707 charge = mdatoms->chargeA;
708 krf = _mm_set1_ps(fr->ic->k_rf);
709 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
710 crf = _mm_set1_ps(fr->ic->c_rf);
711 nvdwtype = fr->ntype;
713 vdwtype = mdatoms->typeA;
715 /* Setup water-specific parameters */
716 inr = nlist->iinr[0];
717 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
718 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
719 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
720 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
722 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
723 rcutoff_scalar = fr->rcoulomb;
724 rcutoff = _mm_set1_ps(rcutoff_scalar);
725 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
727 rswitch_scalar = fr->rvdw_switch;
728 rswitch = _mm_set1_ps(rswitch_scalar);
729 /* Setup switch parameters */
730 d_scalar = rcutoff_scalar-rswitch_scalar;
731 d = _mm_set1_ps(d_scalar);
732 swV3 = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
733 swV4 = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
734 swV5 = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
735 swF2 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
736 swF3 = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
737 swF4 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
739 /* Avoid stupid compiler warnings */
740 jnrA = jnrB = jnrC = jnrD = 0;
749 for(iidx=0;iidx<4*DIM;iidx++)
754 /* Start outer loop over neighborlists */
755 for(iidx=0; iidx<nri; iidx++)
757 /* Load shift vector for this list */
758 i_shift_offset = DIM*shiftidx[iidx];
760 /* Load limits for loop over neighbors */
761 j_index_start = jindex[iidx];
762 j_index_end = jindex[iidx+1];
764 /* Get outer coordinate index */
766 i_coord_offset = DIM*inr;
768 /* Load i particle coords and add shift vector */
769 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
770 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
772 fix0 = _mm_setzero_ps();
773 fiy0 = _mm_setzero_ps();
774 fiz0 = _mm_setzero_ps();
775 fix1 = _mm_setzero_ps();
776 fiy1 = _mm_setzero_ps();
777 fiz1 = _mm_setzero_ps();
778 fix2 = _mm_setzero_ps();
779 fiy2 = _mm_setzero_ps();
780 fiz2 = _mm_setzero_ps();
782 /* Start inner kernel loop */
783 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
786 /* Get j neighbor index, and coordinate index */
791 j_coord_offsetA = DIM*jnrA;
792 j_coord_offsetB = DIM*jnrB;
793 j_coord_offsetC = DIM*jnrC;
794 j_coord_offsetD = DIM*jnrD;
796 /* load j atom coordinates */
797 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
798 x+j_coord_offsetC,x+j_coord_offsetD,
801 /* Calculate displacement vector */
802 dx00 = _mm_sub_ps(ix0,jx0);
803 dy00 = _mm_sub_ps(iy0,jy0);
804 dz00 = _mm_sub_ps(iz0,jz0);
805 dx10 = _mm_sub_ps(ix1,jx0);
806 dy10 = _mm_sub_ps(iy1,jy0);
807 dz10 = _mm_sub_ps(iz1,jz0);
808 dx20 = _mm_sub_ps(ix2,jx0);
809 dy20 = _mm_sub_ps(iy2,jy0);
810 dz20 = _mm_sub_ps(iz2,jz0);
812 /* Calculate squared distance and things based on it */
813 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
814 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
815 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
817 rinv00 = gmx_mm_invsqrt_ps(rsq00);
818 rinv10 = gmx_mm_invsqrt_ps(rsq10);
819 rinv20 = gmx_mm_invsqrt_ps(rsq20);
821 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
822 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
823 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
825 /* Load parameters for j particles */
826 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
827 charge+jnrC+0,charge+jnrD+0);
828 vdwjidx0A = 2*vdwtype[jnrA+0];
829 vdwjidx0B = 2*vdwtype[jnrB+0];
830 vdwjidx0C = 2*vdwtype[jnrC+0];
831 vdwjidx0D = 2*vdwtype[jnrD+0];
833 fjx0 = _mm_setzero_ps();
834 fjy0 = _mm_setzero_ps();
835 fjz0 = _mm_setzero_ps();
837 /**************************
838 * CALCULATE INTERACTIONS *
839 **************************/
841 if (gmx_mm_any_lt(rsq00,rcutoff2))
844 r00 = _mm_mul_ps(rsq00,rinv00);
846 /* Compute parameters for interactions between i and j atoms */
847 qq00 = _mm_mul_ps(iq0,jq0);
848 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
849 vdwparam+vdwioffset0+vdwjidx0B,
850 vdwparam+vdwioffset0+vdwjidx0C,
851 vdwparam+vdwioffset0+vdwjidx0D,
854 /* REACTION-FIELD ELECTROSTATICS */
855 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
857 /* LENNARD-JONES DISPERSION/REPULSION */
859 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
860 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
861 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
862 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
863 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
865 d = _mm_sub_ps(r00,rswitch);
866 d = _mm_max_ps(d,_mm_setzero_ps());
867 d2 = _mm_mul_ps(d,d);
868 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
870 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
872 /* Evaluate switch function */
873 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
874 fvdw = _mm_msub_ps( fvdw,sw , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
875 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
877 fscal = _mm_add_ps(felec,fvdw);
879 fscal = _mm_and_ps(fscal,cutoff_mask);
881 /* Update vectorial force */
882 fix0 = _mm_macc_ps(dx00,fscal,fix0);
883 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
884 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
886 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
887 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
888 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
892 /**************************
893 * CALCULATE INTERACTIONS *
894 **************************/
896 if (gmx_mm_any_lt(rsq10,rcutoff2))
899 /* Compute parameters for interactions between i and j atoms */
900 qq10 = _mm_mul_ps(iq1,jq0);
902 /* REACTION-FIELD ELECTROSTATICS */
903 felec = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
905 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
909 fscal = _mm_and_ps(fscal,cutoff_mask);
911 /* Update vectorial force */
912 fix1 = _mm_macc_ps(dx10,fscal,fix1);
913 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
914 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
916 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
917 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
918 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
922 /**************************
923 * CALCULATE INTERACTIONS *
924 **************************/
926 if (gmx_mm_any_lt(rsq20,rcutoff2))
929 /* Compute parameters for interactions between i and j atoms */
930 qq20 = _mm_mul_ps(iq2,jq0);
932 /* REACTION-FIELD ELECTROSTATICS */
933 felec = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
935 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
939 fscal = _mm_and_ps(fscal,cutoff_mask);
941 /* Update vectorial force */
942 fix2 = _mm_macc_ps(dx20,fscal,fix2);
943 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
944 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
946 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
947 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
948 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
952 fjptrA = f+j_coord_offsetA;
953 fjptrB = f+j_coord_offsetB;
954 fjptrC = f+j_coord_offsetC;
955 fjptrD = f+j_coord_offsetD;
957 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
959 /* Inner loop uses 130 flops */
965 /* Get j neighbor index, and coordinate index */
966 jnrlistA = jjnr[jidx];
967 jnrlistB = jjnr[jidx+1];
968 jnrlistC = jjnr[jidx+2];
969 jnrlistD = jjnr[jidx+3];
970 /* Sign of each element will be negative for non-real atoms.
971 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
972 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
974 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
975 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
976 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
977 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
978 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
979 j_coord_offsetA = DIM*jnrA;
980 j_coord_offsetB = DIM*jnrB;
981 j_coord_offsetC = DIM*jnrC;
982 j_coord_offsetD = DIM*jnrD;
984 /* load j atom coordinates */
985 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
986 x+j_coord_offsetC,x+j_coord_offsetD,
989 /* Calculate displacement vector */
990 dx00 = _mm_sub_ps(ix0,jx0);
991 dy00 = _mm_sub_ps(iy0,jy0);
992 dz00 = _mm_sub_ps(iz0,jz0);
993 dx10 = _mm_sub_ps(ix1,jx0);
994 dy10 = _mm_sub_ps(iy1,jy0);
995 dz10 = _mm_sub_ps(iz1,jz0);
996 dx20 = _mm_sub_ps(ix2,jx0);
997 dy20 = _mm_sub_ps(iy2,jy0);
998 dz20 = _mm_sub_ps(iz2,jz0);
1000 /* Calculate squared distance and things based on it */
1001 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1002 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1003 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1005 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1006 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1007 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1009 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1010 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1011 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1013 /* Load parameters for j particles */
1014 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1015 charge+jnrC+0,charge+jnrD+0);
1016 vdwjidx0A = 2*vdwtype[jnrA+0];
1017 vdwjidx0B = 2*vdwtype[jnrB+0];
1018 vdwjidx0C = 2*vdwtype[jnrC+0];
1019 vdwjidx0D = 2*vdwtype[jnrD+0];
1021 fjx0 = _mm_setzero_ps();
1022 fjy0 = _mm_setzero_ps();
1023 fjz0 = _mm_setzero_ps();
1025 /**************************
1026 * CALCULATE INTERACTIONS *
1027 **************************/
1029 if (gmx_mm_any_lt(rsq00,rcutoff2))
1032 r00 = _mm_mul_ps(rsq00,rinv00);
1033 r00 = _mm_andnot_ps(dummy_mask,r00);
1035 /* Compute parameters for interactions between i and j atoms */
1036 qq00 = _mm_mul_ps(iq0,jq0);
1037 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1038 vdwparam+vdwioffset0+vdwjidx0B,
1039 vdwparam+vdwioffset0+vdwjidx0C,
1040 vdwparam+vdwioffset0+vdwjidx0D,
1043 /* REACTION-FIELD ELECTROSTATICS */
1044 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
1046 /* LENNARD-JONES DISPERSION/REPULSION */
1048 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1049 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
1050 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
1051 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
1052 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
1054 d = _mm_sub_ps(r00,rswitch);
1055 d = _mm_max_ps(d,_mm_setzero_ps());
1056 d2 = _mm_mul_ps(d,d);
1057 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
1059 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
1061 /* Evaluate switch function */
1062 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1063 fvdw = _mm_msub_ps( fvdw,sw , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
1064 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1066 fscal = _mm_add_ps(felec,fvdw);
1068 fscal = _mm_and_ps(fscal,cutoff_mask);
1070 fscal = _mm_andnot_ps(dummy_mask,fscal);
1072 /* Update vectorial force */
1073 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1074 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1075 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1077 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1078 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1079 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1083 /**************************
1084 * CALCULATE INTERACTIONS *
1085 **************************/
1087 if (gmx_mm_any_lt(rsq10,rcutoff2))
1090 /* Compute parameters for interactions between i and j atoms */
1091 qq10 = _mm_mul_ps(iq1,jq0);
1093 /* REACTION-FIELD ELECTROSTATICS */
1094 felec = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
1096 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
1100 fscal = _mm_and_ps(fscal,cutoff_mask);
1102 fscal = _mm_andnot_ps(dummy_mask,fscal);
1104 /* Update vectorial force */
1105 fix1 = _mm_macc_ps(dx10,fscal,fix1);
1106 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
1107 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
1109 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
1110 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
1111 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
1115 /**************************
1116 * CALCULATE INTERACTIONS *
1117 **************************/
1119 if (gmx_mm_any_lt(rsq20,rcutoff2))
1122 /* Compute parameters for interactions between i and j atoms */
1123 qq20 = _mm_mul_ps(iq2,jq0);
1125 /* REACTION-FIELD ELECTROSTATICS */
1126 felec = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
1128 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1132 fscal = _mm_and_ps(fscal,cutoff_mask);
1134 fscal = _mm_andnot_ps(dummy_mask,fscal);
1136 /* Update vectorial force */
1137 fix2 = _mm_macc_ps(dx20,fscal,fix2);
1138 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
1139 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
1141 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
1142 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
1143 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
1147 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1148 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1149 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1150 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1152 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1154 /* Inner loop uses 131 flops */
1157 /* End of innermost loop */
1159 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1160 f+i_coord_offset,fshift+i_shift_offset);
1162 /* Increment number of inner iterations */
1163 inneriter += j_index_end - j_index_start;
1165 /* Outer loop uses 18 flops */
1168 /* Increment number of outer iterations */
1171 /* Update outer/inner flops */
1173 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*131);