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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 "types/simple.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_VdwLJSw_GeomW3P1_VF_avx_128_fma_single
54 * Electrostatics interaction: ReactionField
55 * VdW interaction: LennardJones
56 * Geometry: Water3-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_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;
88 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
90 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
91 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
92 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
93 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
94 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
95 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
96 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
99 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
102 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
103 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
104 __m128 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
105 real rswitch_scalar,d_scalar;
106 __m128 dummy_mask,cutoff_mask;
107 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
108 __m128 one = _mm_set1_ps(1.0);
109 __m128 two = _mm_set1_ps(2.0);
115 jindex = nlist->jindex;
117 shiftidx = nlist->shift;
119 shiftvec = fr->shift_vec[0];
120 fshift = fr->fshift[0];
121 facel = _mm_set1_ps(fr->epsfac);
122 charge = mdatoms->chargeA;
123 krf = _mm_set1_ps(fr->ic->k_rf);
124 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
125 crf = _mm_set1_ps(fr->ic->c_rf);
126 nvdwtype = fr->ntype;
128 vdwtype = mdatoms->typeA;
130 /* Setup water-specific parameters */
131 inr = nlist->iinr[0];
132 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
133 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
134 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
135 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
137 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
138 rcutoff_scalar = fr->rcoulomb;
139 rcutoff = _mm_set1_ps(rcutoff_scalar);
140 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
142 rswitch_scalar = fr->rvdw_switch;
143 rswitch = _mm_set1_ps(rswitch_scalar);
144 /* Setup switch parameters */
145 d_scalar = rcutoff_scalar-rswitch_scalar;
146 d = _mm_set1_ps(d_scalar);
147 swV3 = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
148 swV4 = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
149 swV5 = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
150 swF2 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
151 swF3 = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
152 swF4 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
154 /* Avoid stupid compiler warnings */
155 jnrA = jnrB = jnrC = jnrD = 0;
164 for(iidx=0;iidx<4*DIM;iidx++)
169 /* Start outer loop over neighborlists */
170 for(iidx=0; iidx<nri; iidx++)
172 /* Load shift vector for this list */
173 i_shift_offset = DIM*shiftidx[iidx];
175 /* Load limits for loop over neighbors */
176 j_index_start = jindex[iidx];
177 j_index_end = jindex[iidx+1];
179 /* Get outer coordinate index */
181 i_coord_offset = DIM*inr;
183 /* Load i particle coords and add shift vector */
184 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
185 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
187 fix0 = _mm_setzero_ps();
188 fiy0 = _mm_setzero_ps();
189 fiz0 = _mm_setzero_ps();
190 fix1 = _mm_setzero_ps();
191 fiy1 = _mm_setzero_ps();
192 fiz1 = _mm_setzero_ps();
193 fix2 = _mm_setzero_ps();
194 fiy2 = _mm_setzero_ps();
195 fiz2 = _mm_setzero_ps();
197 /* Reset potential sums */
198 velecsum = _mm_setzero_ps();
199 vvdwsum = _mm_setzero_ps();
201 /* Start inner kernel loop */
202 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
205 /* Get j neighbor index, and coordinate index */
210 j_coord_offsetA = DIM*jnrA;
211 j_coord_offsetB = DIM*jnrB;
212 j_coord_offsetC = DIM*jnrC;
213 j_coord_offsetD = DIM*jnrD;
215 /* load j atom coordinates */
216 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
217 x+j_coord_offsetC,x+j_coord_offsetD,
220 /* Calculate displacement vector */
221 dx00 = _mm_sub_ps(ix0,jx0);
222 dy00 = _mm_sub_ps(iy0,jy0);
223 dz00 = _mm_sub_ps(iz0,jz0);
224 dx10 = _mm_sub_ps(ix1,jx0);
225 dy10 = _mm_sub_ps(iy1,jy0);
226 dz10 = _mm_sub_ps(iz1,jz0);
227 dx20 = _mm_sub_ps(ix2,jx0);
228 dy20 = _mm_sub_ps(iy2,jy0);
229 dz20 = _mm_sub_ps(iz2,jz0);
231 /* Calculate squared distance and things based on it */
232 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
233 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
234 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
236 rinv00 = gmx_mm_invsqrt_ps(rsq00);
237 rinv10 = gmx_mm_invsqrt_ps(rsq10);
238 rinv20 = gmx_mm_invsqrt_ps(rsq20);
240 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
241 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
242 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
244 /* Load parameters for j particles */
245 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
246 charge+jnrC+0,charge+jnrD+0);
247 vdwjidx0A = 2*vdwtype[jnrA+0];
248 vdwjidx0B = 2*vdwtype[jnrB+0];
249 vdwjidx0C = 2*vdwtype[jnrC+0];
250 vdwjidx0D = 2*vdwtype[jnrD+0];
252 fjx0 = _mm_setzero_ps();
253 fjy0 = _mm_setzero_ps();
254 fjz0 = _mm_setzero_ps();
256 /**************************
257 * CALCULATE INTERACTIONS *
258 **************************/
260 if (gmx_mm_any_lt(rsq00,rcutoff2))
263 r00 = _mm_mul_ps(rsq00,rinv00);
265 /* Compute parameters for interactions between i and j atoms */
266 qq00 = _mm_mul_ps(iq0,jq0);
267 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
268 vdwparam+vdwioffset0+vdwjidx0B,
269 vdwparam+vdwioffset0+vdwjidx0C,
270 vdwparam+vdwioffset0+vdwjidx0D,
273 /* REACTION-FIELD ELECTROSTATICS */
274 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_macc_ps(krf,rsq00,rinv00),crf));
275 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
277 /* LENNARD-JONES DISPERSION/REPULSION */
279 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
280 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
281 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
282 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
283 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
285 d = _mm_sub_ps(r00,rswitch);
286 d = _mm_max_ps(d,_mm_setzero_ps());
287 d2 = _mm_mul_ps(d,d);
288 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
290 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
292 /* Evaluate switch function */
293 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
294 fvdw = _mm_msub_ps( fvdw,sw , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
295 vvdw = _mm_mul_ps(vvdw,sw);
296 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
298 /* Update potential sum for this i atom from the interaction with this j atom. */
299 velec = _mm_and_ps(velec,cutoff_mask);
300 velecsum = _mm_add_ps(velecsum,velec);
301 vvdw = _mm_and_ps(vvdw,cutoff_mask);
302 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
304 fscal = _mm_add_ps(felec,fvdw);
306 fscal = _mm_and_ps(fscal,cutoff_mask);
308 /* Update vectorial force */
309 fix0 = _mm_macc_ps(dx00,fscal,fix0);
310 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
311 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
313 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
314 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
315 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
319 /**************************
320 * CALCULATE INTERACTIONS *
321 **************************/
323 if (gmx_mm_any_lt(rsq10,rcutoff2))
326 /* Compute parameters for interactions between i and j atoms */
327 qq10 = _mm_mul_ps(iq1,jq0);
329 /* REACTION-FIELD ELECTROSTATICS */
330 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_macc_ps(krf,rsq10,rinv10),crf));
331 felec = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
333 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
335 /* Update potential sum for this i atom from the interaction with this j atom. */
336 velec = _mm_and_ps(velec,cutoff_mask);
337 velecsum = _mm_add_ps(velecsum,velec);
341 fscal = _mm_and_ps(fscal,cutoff_mask);
343 /* Update vectorial force */
344 fix1 = _mm_macc_ps(dx10,fscal,fix1);
345 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
346 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
348 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
349 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
350 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
354 /**************************
355 * CALCULATE INTERACTIONS *
356 **************************/
358 if (gmx_mm_any_lt(rsq20,rcutoff2))
361 /* Compute parameters for interactions between i and j atoms */
362 qq20 = _mm_mul_ps(iq2,jq0);
364 /* REACTION-FIELD ELECTROSTATICS */
365 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_macc_ps(krf,rsq20,rinv20),crf));
366 felec = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
368 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
370 /* Update potential sum for this i atom from the interaction with this j atom. */
371 velec = _mm_and_ps(velec,cutoff_mask);
372 velecsum = _mm_add_ps(velecsum,velec);
376 fscal = _mm_and_ps(fscal,cutoff_mask);
378 /* Update vectorial force */
379 fix2 = _mm_macc_ps(dx20,fscal,fix2);
380 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
381 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
383 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
384 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
385 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
389 fjptrA = f+j_coord_offsetA;
390 fjptrB = f+j_coord_offsetB;
391 fjptrC = f+j_coord_offsetC;
392 fjptrD = f+j_coord_offsetD;
394 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
396 /* Inner loop uses 151 flops */
402 /* Get j neighbor index, and coordinate index */
403 jnrlistA = jjnr[jidx];
404 jnrlistB = jjnr[jidx+1];
405 jnrlistC = jjnr[jidx+2];
406 jnrlistD = jjnr[jidx+3];
407 /* Sign of each element will be negative for non-real atoms.
408 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
409 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
411 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
412 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
413 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
414 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
415 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
416 j_coord_offsetA = DIM*jnrA;
417 j_coord_offsetB = DIM*jnrB;
418 j_coord_offsetC = DIM*jnrC;
419 j_coord_offsetD = DIM*jnrD;
421 /* load j atom coordinates */
422 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
423 x+j_coord_offsetC,x+j_coord_offsetD,
426 /* Calculate displacement vector */
427 dx00 = _mm_sub_ps(ix0,jx0);
428 dy00 = _mm_sub_ps(iy0,jy0);
429 dz00 = _mm_sub_ps(iz0,jz0);
430 dx10 = _mm_sub_ps(ix1,jx0);
431 dy10 = _mm_sub_ps(iy1,jy0);
432 dz10 = _mm_sub_ps(iz1,jz0);
433 dx20 = _mm_sub_ps(ix2,jx0);
434 dy20 = _mm_sub_ps(iy2,jy0);
435 dz20 = _mm_sub_ps(iz2,jz0);
437 /* Calculate squared distance and things based on it */
438 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
439 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
440 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
442 rinv00 = gmx_mm_invsqrt_ps(rsq00);
443 rinv10 = gmx_mm_invsqrt_ps(rsq10);
444 rinv20 = gmx_mm_invsqrt_ps(rsq20);
446 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
447 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
448 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
450 /* Load parameters for j particles */
451 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
452 charge+jnrC+0,charge+jnrD+0);
453 vdwjidx0A = 2*vdwtype[jnrA+0];
454 vdwjidx0B = 2*vdwtype[jnrB+0];
455 vdwjidx0C = 2*vdwtype[jnrC+0];
456 vdwjidx0D = 2*vdwtype[jnrD+0];
458 fjx0 = _mm_setzero_ps();
459 fjy0 = _mm_setzero_ps();
460 fjz0 = _mm_setzero_ps();
462 /**************************
463 * CALCULATE INTERACTIONS *
464 **************************/
466 if (gmx_mm_any_lt(rsq00,rcutoff2))
469 r00 = _mm_mul_ps(rsq00,rinv00);
470 r00 = _mm_andnot_ps(dummy_mask,r00);
472 /* Compute parameters for interactions between i and j atoms */
473 qq00 = _mm_mul_ps(iq0,jq0);
474 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
475 vdwparam+vdwioffset0+vdwjidx0B,
476 vdwparam+vdwioffset0+vdwjidx0C,
477 vdwparam+vdwioffset0+vdwjidx0D,
480 /* REACTION-FIELD ELECTROSTATICS */
481 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_macc_ps(krf,rsq00,rinv00),crf));
482 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
484 /* LENNARD-JONES DISPERSION/REPULSION */
486 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
487 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
488 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
489 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
490 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
492 d = _mm_sub_ps(r00,rswitch);
493 d = _mm_max_ps(d,_mm_setzero_ps());
494 d2 = _mm_mul_ps(d,d);
495 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
497 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
499 /* Evaluate switch function */
500 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
501 fvdw = _mm_msub_ps( fvdw,sw , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
502 vvdw = _mm_mul_ps(vvdw,sw);
503 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
505 /* Update potential sum for this i atom from the interaction with this j atom. */
506 velec = _mm_and_ps(velec,cutoff_mask);
507 velec = _mm_andnot_ps(dummy_mask,velec);
508 velecsum = _mm_add_ps(velecsum,velec);
509 vvdw = _mm_and_ps(vvdw,cutoff_mask);
510 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
511 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
513 fscal = _mm_add_ps(felec,fvdw);
515 fscal = _mm_and_ps(fscal,cutoff_mask);
517 fscal = _mm_andnot_ps(dummy_mask,fscal);
519 /* Update vectorial force */
520 fix0 = _mm_macc_ps(dx00,fscal,fix0);
521 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
522 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
524 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
525 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
526 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
530 /**************************
531 * CALCULATE INTERACTIONS *
532 **************************/
534 if (gmx_mm_any_lt(rsq10,rcutoff2))
537 /* Compute parameters for interactions between i and j atoms */
538 qq10 = _mm_mul_ps(iq1,jq0);
540 /* REACTION-FIELD ELECTROSTATICS */
541 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_macc_ps(krf,rsq10,rinv10),crf));
542 felec = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
544 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
546 /* Update potential sum for this i atom from the interaction with this j atom. */
547 velec = _mm_and_ps(velec,cutoff_mask);
548 velec = _mm_andnot_ps(dummy_mask,velec);
549 velecsum = _mm_add_ps(velecsum,velec);
553 fscal = _mm_and_ps(fscal,cutoff_mask);
555 fscal = _mm_andnot_ps(dummy_mask,fscal);
557 /* Update vectorial force */
558 fix1 = _mm_macc_ps(dx10,fscal,fix1);
559 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
560 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
562 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
563 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
564 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
568 /**************************
569 * CALCULATE INTERACTIONS *
570 **************************/
572 if (gmx_mm_any_lt(rsq20,rcutoff2))
575 /* Compute parameters for interactions between i and j atoms */
576 qq20 = _mm_mul_ps(iq2,jq0);
578 /* REACTION-FIELD ELECTROSTATICS */
579 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_macc_ps(krf,rsq20,rinv20),crf));
580 felec = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
582 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
584 /* Update potential sum for this i atom from the interaction with this j atom. */
585 velec = _mm_and_ps(velec,cutoff_mask);
586 velec = _mm_andnot_ps(dummy_mask,velec);
587 velecsum = _mm_add_ps(velecsum,velec);
591 fscal = _mm_and_ps(fscal,cutoff_mask);
593 fscal = _mm_andnot_ps(dummy_mask,fscal);
595 /* Update vectorial force */
596 fix2 = _mm_macc_ps(dx20,fscal,fix2);
597 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
598 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
600 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
601 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
602 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
606 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
607 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
608 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
609 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
611 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
613 /* Inner loop uses 152 flops */
616 /* End of innermost loop */
618 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
619 f+i_coord_offset,fshift+i_shift_offset);
622 /* Update potential energies */
623 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
624 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
626 /* Increment number of inner iterations */
627 inneriter += j_index_end - j_index_start;
629 /* Outer loop uses 20 flops */
632 /* Increment number of outer iterations */
635 /* Update outer/inner flops */
637 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*152);
640 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_F_avx_128_fma_single
641 * Electrostatics interaction: ReactionField
642 * VdW interaction: LennardJones
643 * Geometry: Water3-Particle
644 * Calculate force/pot: Force
647 nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_F_avx_128_fma_single
648 (t_nblist * gmx_restrict nlist,
649 rvec * gmx_restrict xx,
650 rvec * gmx_restrict ff,
651 t_forcerec * gmx_restrict fr,
652 t_mdatoms * gmx_restrict mdatoms,
653 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
654 t_nrnb * gmx_restrict nrnb)
656 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
657 * just 0 for non-waters.
658 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
659 * jnr indices corresponding to data put in the four positions in the SIMD register.
661 int i_shift_offset,i_coord_offset,outeriter,inneriter;
662 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
663 int jnrA,jnrB,jnrC,jnrD;
664 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
665 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
666 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
668 real *shiftvec,*fshift,*x,*f;
669 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
671 __m128 fscal,rcutoff,rcutoff2,jidxall;
673 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
675 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
677 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
678 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
679 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
680 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
681 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
682 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
683 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
686 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
689 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
690 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
691 __m128 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
692 real rswitch_scalar,d_scalar;
693 __m128 dummy_mask,cutoff_mask;
694 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
695 __m128 one = _mm_set1_ps(1.0);
696 __m128 two = _mm_set1_ps(2.0);
702 jindex = nlist->jindex;
704 shiftidx = nlist->shift;
706 shiftvec = fr->shift_vec[0];
707 fshift = fr->fshift[0];
708 facel = _mm_set1_ps(fr->epsfac);
709 charge = mdatoms->chargeA;
710 krf = _mm_set1_ps(fr->ic->k_rf);
711 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
712 crf = _mm_set1_ps(fr->ic->c_rf);
713 nvdwtype = fr->ntype;
715 vdwtype = mdatoms->typeA;
717 /* Setup water-specific parameters */
718 inr = nlist->iinr[0];
719 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
720 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
721 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
722 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
724 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
725 rcutoff_scalar = fr->rcoulomb;
726 rcutoff = _mm_set1_ps(rcutoff_scalar);
727 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
729 rswitch_scalar = fr->rvdw_switch;
730 rswitch = _mm_set1_ps(rswitch_scalar);
731 /* Setup switch parameters */
732 d_scalar = rcutoff_scalar-rswitch_scalar;
733 d = _mm_set1_ps(d_scalar);
734 swV3 = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
735 swV4 = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
736 swV5 = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
737 swF2 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
738 swF3 = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
739 swF4 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
741 /* Avoid stupid compiler warnings */
742 jnrA = jnrB = jnrC = jnrD = 0;
751 for(iidx=0;iidx<4*DIM;iidx++)
756 /* Start outer loop over neighborlists */
757 for(iidx=0; iidx<nri; iidx++)
759 /* Load shift vector for this list */
760 i_shift_offset = DIM*shiftidx[iidx];
762 /* Load limits for loop over neighbors */
763 j_index_start = jindex[iidx];
764 j_index_end = jindex[iidx+1];
766 /* Get outer coordinate index */
768 i_coord_offset = DIM*inr;
770 /* Load i particle coords and add shift vector */
771 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
772 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
774 fix0 = _mm_setzero_ps();
775 fiy0 = _mm_setzero_ps();
776 fiz0 = _mm_setzero_ps();
777 fix1 = _mm_setzero_ps();
778 fiy1 = _mm_setzero_ps();
779 fiz1 = _mm_setzero_ps();
780 fix2 = _mm_setzero_ps();
781 fiy2 = _mm_setzero_ps();
782 fiz2 = _mm_setzero_ps();
784 /* Start inner kernel loop */
785 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
788 /* Get j neighbor index, and coordinate index */
793 j_coord_offsetA = DIM*jnrA;
794 j_coord_offsetB = DIM*jnrB;
795 j_coord_offsetC = DIM*jnrC;
796 j_coord_offsetD = DIM*jnrD;
798 /* load j atom coordinates */
799 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
800 x+j_coord_offsetC,x+j_coord_offsetD,
803 /* Calculate displacement vector */
804 dx00 = _mm_sub_ps(ix0,jx0);
805 dy00 = _mm_sub_ps(iy0,jy0);
806 dz00 = _mm_sub_ps(iz0,jz0);
807 dx10 = _mm_sub_ps(ix1,jx0);
808 dy10 = _mm_sub_ps(iy1,jy0);
809 dz10 = _mm_sub_ps(iz1,jz0);
810 dx20 = _mm_sub_ps(ix2,jx0);
811 dy20 = _mm_sub_ps(iy2,jy0);
812 dz20 = _mm_sub_ps(iz2,jz0);
814 /* Calculate squared distance and things based on it */
815 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
816 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
817 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
819 rinv00 = gmx_mm_invsqrt_ps(rsq00);
820 rinv10 = gmx_mm_invsqrt_ps(rsq10);
821 rinv20 = gmx_mm_invsqrt_ps(rsq20);
823 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
824 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
825 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
827 /* Load parameters for j particles */
828 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
829 charge+jnrC+0,charge+jnrD+0);
830 vdwjidx0A = 2*vdwtype[jnrA+0];
831 vdwjidx0B = 2*vdwtype[jnrB+0];
832 vdwjidx0C = 2*vdwtype[jnrC+0];
833 vdwjidx0D = 2*vdwtype[jnrD+0];
835 fjx0 = _mm_setzero_ps();
836 fjy0 = _mm_setzero_ps();
837 fjz0 = _mm_setzero_ps();
839 /**************************
840 * CALCULATE INTERACTIONS *
841 **************************/
843 if (gmx_mm_any_lt(rsq00,rcutoff2))
846 r00 = _mm_mul_ps(rsq00,rinv00);
848 /* Compute parameters for interactions between i and j atoms */
849 qq00 = _mm_mul_ps(iq0,jq0);
850 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
851 vdwparam+vdwioffset0+vdwjidx0B,
852 vdwparam+vdwioffset0+vdwjidx0C,
853 vdwparam+vdwioffset0+vdwjidx0D,
856 /* REACTION-FIELD ELECTROSTATICS */
857 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
859 /* LENNARD-JONES DISPERSION/REPULSION */
861 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
862 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
863 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
864 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
865 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
867 d = _mm_sub_ps(r00,rswitch);
868 d = _mm_max_ps(d,_mm_setzero_ps());
869 d2 = _mm_mul_ps(d,d);
870 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
872 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
874 /* Evaluate switch function */
875 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
876 fvdw = _mm_msub_ps( fvdw,sw , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
877 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
879 fscal = _mm_add_ps(felec,fvdw);
881 fscal = _mm_and_ps(fscal,cutoff_mask);
883 /* Update vectorial force */
884 fix0 = _mm_macc_ps(dx00,fscal,fix0);
885 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
886 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
888 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
889 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
890 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
894 /**************************
895 * CALCULATE INTERACTIONS *
896 **************************/
898 if (gmx_mm_any_lt(rsq10,rcutoff2))
901 /* Compute parameters for interactions between i and j atoms */
902 qq10 = _mm_mul_ps(iq1,jq0);
904 /* REACTION-FIELD ELECTROSTATICS */
905 felec = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
907 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
911 fscal = _mm_and_ps(fscal,cutoff_mask);
913 /* Update vectorial force */
914 fix1 = _mm_macc_ps(dx10,fscal,fix1);
915 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
916 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
918 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
919 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
920 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
924 /**************************
925 * CALCULATE INTERACTIONS *
926 **************************/
928 if (gmx_mm_any_lt(rsq20,rcutoff2))
931 /* Compute parameters for interactions between i and j atoms */
932 qq20 = _mm_mul_ps(iq2,jq0);
934 /* REACTION-FIELD ELECTROSTATICS */
935 felec = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
937 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
941 fscal = _mm_and_ps(fscal,cutoff_mask);
943 /* Update vectorial force */
944 fix2 = _mm_macc_ps(dx20,fscal,fix2);
945 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
946 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
948 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
949 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
950 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
954 fjptrA = f+j_coord_offsetA;
955 fjptrB = f+j_coord_offsetB;
956 fjptrC = f+j_coord_offsetC;
957 fjptrD = f+j_coord_offsetD;
959 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
961 /* Inner loop uses 130 flops */
967 /* Get j neighbor index, and coordinate index */
968 jnrlistA = jjnr[jidx];
969 jnrlistB = jjnr[jidx+1];
970 jnrlistC = jjnr[jidx+2];
971 jnrlistD = jjnr[jidx+3];
972 /* Sign of each element will be negative for non-real atoms.
973 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
974 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
976 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
977 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
978 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
979 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
980 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
981 j_coord_offsetA = DIM*jnrA;
982 j_coord_offsetB = DIM*jnrB;
983 j_coord_offsetC = DIM*jnrC;
984 j_coord_offsetD = DIM*jnrD;
986 /* load j atom coordinates */
987 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
988 x+j_coord_offsetC,x+j_coord_offsetD,
991 /* Calculate displacement vector */
992 dx00 = _mm_sub_ps(ix0,jx0);
993 dy00 = _mm_sub_ps(iy0,jy0);
994 dz00 = _mm_sub_ps(iz0,jz0);
995 dx10 = _mm_sub_ps(ix1,jx0);
996 dy10 = _mm_sub_ps(iy1,jy0);
997 dz10 = _mm_sub_ps(iz1,jz0);
998 dx20 = _mm_sub_ps(ix2,jx0);
999 dy20 = _mm_sub_ps(iy2,jy0);
1000 dz20 = _mm_sub_ps(iz2,jz0);
1002 /* Calculate squared distance and things based on it */
1003 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1004 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1005 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1007 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1008 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1009 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1011 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1012 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1013 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1015 /* Load parameters for j particles */
1016 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1017 charge+jnrC+0,charge+jnrD+0);
1018 vdwjidx0A = 2*vdwtype[jnrA+0];
1019 vdwjidx0B = 2*vdwtype[jnrB+0];
1020 vdwjidx0C = 2*vdwtype[jnrC+0];
1021 vdwjidx0D = 2*vdwtype[jnrD+0];
1023 fjx0 = _mm_setzero_ps();
1024 fjy0 = _mm_setzero_ps();
1025 fjz0 = _mm_setzero_ps();
1027 /**************************
1028 * CALCULATE INTERACTIONS *
1029 **************************/
1031 if (gmx_mm_any_lt(rsq00,rcutoff2))
1034 r00 = _mm_mul_ps(rsq00,rinv00);
1035 r00 = _mm_andnot_ps(dummy_mask,r00);
1037 /* Compute parameters for interactions between i and j atoms */
1038 qq00 = _mm_mul_ps(iq0,jq0);
1039 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1040 vdwparam+vdwioffset0+vdwjidx0B,
1041 vdwparam+vdwioffset0+vdwjidx0C,
1042 vdwparam+vdwioffset0+vdwjidx0D,
1045 /* REACTION-FIELD ELECTROSTATICS */
1046 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
1048 /* LENNARD-JONES DISPERSION/REPULSION */
1050 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1051 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
1052 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
1053 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
1054 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
1056 d = _mm_sub_ps(r00,rswitch);
1057 d = _mm_max_ps(d,_mm_setzero_ps());
1058 d2 = _mm_mul_ps(d,d);
1059 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
1061 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
1063 /* Evaluate switch function */
1064 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1065 fvdw = _mm_msub_ps( fvdw,sw , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
1066 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1068 fscal = _mm_add_ps(felec,fvdw);
1070 fscal = _mm_and_ps(fscal,cutoff_mask);
1072 fscal = _mm_andnot_ps(dummy_mask,fscal);
1074 /* Update vectorial force */
1075 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1076 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1077 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1079 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1080 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1081 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1085 /**************************
1086 * CALCULATE INTERACTIONS *
1087 **************************/
1089 if (gmx_mm_any_lt(rsq10,rcutoff2))
1092 /* Compute parameters for interactions between i and j atoms */
1093 qq10 = _mm_mul_ps(iq1,jq0);
1095 /* REACTION-FIELD ELECTROSTATICS */
1096 felec = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
1098 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
1102 fscal = _mm_and_ps(fscal,cutoff_mask);
1104 fscal = _mm_andnot_ps(dummy_mask,fscal);
1106 /* Update vectorial force */
1107 fix1 = _mm_macc_ps(dx10,fscal,fix1);
1108 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
1109 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
1111 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
1112 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
1113 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
1117 /**************************
1118 * CALCULATE INTERACTIONS *
1119 **************************/
1121 if (gmx_mm_any_lt(rsq20,rcutoff2))
1124 /* Compute parameters for interactions between i and j atoms */
1125 qq20 = _mm_mul_ps(iq2,jq0);
1127 /* REACTION-FIELD ELECTROSTATICS */
1128 felec = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
1130 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1134 fscal = _mm_and_ps(fscal,cutoff_mask);
1136 fscal = _mm_andnot_ps(dummy_mask,fscal);
1138 /* Update vectorial force */
1139 fix2 = _mm_macc_ps(dx20,fscal,fix2);
1140 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
1141 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
1143 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
1144 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
1145 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
1149 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1150 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1151 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1152 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1154 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1156 /* Inner loop uses 131 flops */
1159 /* End of innermost loop */
1161 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1162 f+i_coord_offset,fshift+i_shift_offset);
1164 /* Increment number of inner iterations */
1165 inneriter += j_index_end - j_index_start;
1167 /* Outer loop uses 18 flops */
1170 /* Increment number of outer iterations */
1173 /* Update outer/inner flops */
1175 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*131);