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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_ElecEwSw_VdwLJSw_GeomW4P1_VF_avx_128_fma_single
54 * Electrostatics interaction: Ewald
55 * VdW interaction: LennardJones
56 * Geometry: Water4-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecEwSw_VdwLJSw_GeomW4P1_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;
92 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
93 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
94 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
95 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
96 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
97 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
98 __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
99 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
102 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
105 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
106 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
108 __m128 ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
109 __m128 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
111 __m128 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
112 real rswitch_scalar,d_scalar;
113 __m128 dummy_mask,cutoff_mask;
114 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
115 __m128 one = _mm_set1_ps(1.0);
116 __m128 two = _mm_set1_ps(2.0);
122 jindex = nlist->jindex;
124 shiftidx = nlist->shift;
126 shiftvec = fr->shift_vec[0];
127 fshift = fr->fshift[0];
128 facel = _mm_set1_ps(fr->epsfac);
129 charge = mdatoms->chargeA;
130 nvdwtype = fr->ntype;
132 vdwtype = mdatoms->typeA;
134 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
135 beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
136 beta2 = _mm_mul_ps(beta,beta);
137 beta3 = _mm_mul_ps(beta,beta2);
138 ewtab = fr->ic->tabq_coul_FDV0;
139 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
140 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
142 /* Setup water-specific parameters */
143 inr = nlist->iinr[0];
144 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
145 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
146 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
147 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
149 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
150 rcutoff_scalar = fr->rcoulomb;
151 rcutoff = _mm_set1_ps(rcutoff_scalar);
152 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
154 rswitch_scalar = fr->rcoulomb_switch;
155 rswitch = _mm_set1_ps(rswitch_scalar);
156 /* Setup switch parameters */
157 d_scalar = rcutoff_scalar-rswitch_scalar;
158 d = _mm_set1_ps(d_scalar);
159 swV3 = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
160 swV4 = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
161 swV5 = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
162 swF2 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
163 swF3 = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
164 swF4 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
166 /* Avoid stupid compiler warnings */
167 jnrA = jnrB = jnrC = jnrD = 0;
176 for(iidx=0;iidx<4*DIM;iidx++)
181 /* Start outer loop over neighborlists */
182 for(iidx=0; iidx<nri; iidx++)
184 /* Load shift vector for this list */
185 i_shift_offset = DIM*shiftidx[iidx];
187 /* Load limits for loop over neighbors */
188 j_index_start = jindex[iidx];
189 j_index_end = jindex[iidx+1];
191 /* Get outer coordinate index */
193 i_coord_offset = DIM*inr;
195 /* Load i particle coords and add shift vector */
196 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
197 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
199 fix0 = _mm_setzero_ps();
200 fiy0 = _mm_setzero_ps();
201 fiz0 = _mm_setzero_ps();
202 fix1 = _mm_setzero_ps();
203 fiy1 = _mm_setzero_ps();
204 fiz1 = _mm_setzero_ps();
205 fix2 = _mm_setzero_ps();
206 fiy2 = _mm_setzero_ps();
207 fiz2 = _mm_setzero_ps();
208 fix3 = _mm_setzero_ps();
209 fiy3 = _mm_setzero_ps();
210 fiz3 = _mm_setzero_ps();
212 /* Reset potential sums */
213 velecsum = _mm_setzero_ps();
214 vvdwsum = _mm_setzero_ps();
216 /* Start inner kernel loop */
217 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
220 /* Get j neighbor index, and coordinate index */
225 j_coord_offsetA = DIM*jnrA;
226 j_coord_offsetB = DIM*jnrB;
227 j_coord_offsetC = DIM*jnrC;
228 j_coord_offsetD = DIM*jnrD;
230 /* load j atom coordinates */
231 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
232 x+j_coord_offsetC,x+j_coord_offsetD,
235 /* Calculate displacement vector */
236 dx00 = _mm_sub_ps(ix0,jx0);
237 dy00 = _mm_sub_ps(iy0,jy0);
238 dz00 = _mm_sub_ps(iz0,jz0);
239 dx10 = _mm_sub_ps(ix1,jx0);
240 dy10 = _mm_sub_ps(iy1,jy0);
241 dz10 = _mm_sub_ps(iz1,jz0);
242 dx20 = _mm_sub_ps(ix2,jx0);
243 dy20 = _mm_sub_ps(iy2,jy0);
244 dz20 = _mm_sub_ps(iz2,jz0);
245 dx30 = _mm_sub_ps(ix3,jx0);
246 dy30 = _mm_sub_ps(iy3,jy0);
247 dz30 = _mm_sub_ps(iz3,jz0);
249 /* Calculate squared distance and things based on it */
250 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
251 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
252 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
253 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
255 rinv00 = gmx_mm_invsqrt_ps(rsq00);
256 rinv10 = gmx_mm_invsqrt_ps(rsq10);
257 rinv20 = gmx_mm_invsqrt_ps(rsq20);
258 rinv30 = gmx_mm_invsqrt_ps(rsq30);
260 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
261 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
262 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
263 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
265 /* Load parameters for j particles */
266 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
267 charge+jnrC+0,charge+jnrD+0);
268 vdwjidx0A = 2*vdwtype[jnrA+0];
269 vdwjidx0B = 2*vdwtype[jnrB+0];
270 vdwjidx0C = 2*vdwtype[jnrC+0];
271 vdwjidx0D = 2*vdwtype[jnrD+0];
273 fjx0 = _mm_setzero_ps();
274 fjy0 = _mm_setzero_ps();
275 fjz0 = _mm_setzero_ps();
277 /**************************
278 * CALCULATE INTERACTIONS *
279 **************************/
281 if (gmx_mm_any_lt(rsq00,rcutoff2))
284 r00 = _mm_mul_ps(rsq00,rinv00);
286 /* Compute parameters for interactions between i and j atoms */
287 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
288 vdwparam+vdwioffset0+vdwjidx0B,
289 vdwparam+vdwioffset0+vdwjidx0C,
290 vdwparam+vdwioffset0+vdwjidx0D,
293 /* LENNARD-JONES DISPERSION/REPULSION */
295 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
296 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
297 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
298 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
299 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
301 d = _mm_sub_ps(r00,rswitch);
302 d = _mm_max_ps(d,_mm_setzero_ps());
303 d2 = _mm_mul_ps(d,d);
304 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
306 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
308 /* Evaluate switch function */
309 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
310 fvdw = _mm_msub_ps( fvdw,sw , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
311 vvdw = _mm_mul_ps(vvdw,sw);
312 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
314 /* Update potential sum for this i atom from the interaction with this j atom. */
315 vvdw = _mm_and_ps(vvdw,cutoff_mask);
316 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
320 fscal = _mm_and_ps(fscal,cutoff_mask);
322 /* Update vectorial force */
323 fix0 = _mm_macc_ps(dx00,fscal,fix0);
324 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
325 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
327 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
328 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
329 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
333 /**************************
334 * CALCULATE INTERACTIONS *
335 **************************/
337 if (gmx_mm_any_lt(rsq10,rcutoff2))
340 r10 = _mm_mul_ps(rsq10,rinv10);
342 /* Compute parameters for interactions between i and j atoms */
343 qq10 = _mm_mul_ps(iq1,jq0);
345 /* EWALD ELECTROSTATICS */
347 /* Analytical PME correction */
348 zeta2 = _mm_mul_ps(beta2,rsq10);
349 rinv3 = _mm_mul_ps(rinvsq10,rinv10);
350 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
351 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
352 felec = _mm_mul_ps(qq10,felec);
353 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
354 velec = _mm_nmacc_ps(pmecorrV,beta,rinv10);
355 velec = _mm_mul_ps(qq10,velec);
357 d = _mm_sub_ps(r10,rswitch);
358 d = _mm_max_ps(d,_mm_setzero_ps());
359 d2 = _mm_mul_ps(d,d);
360 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
362 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
364 /* Evaluate switch function */
365 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
366 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv10,_mm_mul_ps(velec,dsw)) );
367 velec = _mm_mul_ps(velec,sw);
368 cutoff_mask = _mm_cmplt_ps(rsq10,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 fix1 = _mm_macc_ps(dx10,fscal,fix1);
380 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
381 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
383 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
384 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
385 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
389 /**************************
390 * CALCULATE INTERACTIONS *
391 **************************/
393 if (gmx_mm_any_lt(rsq20,rcutoff2))
396 r20 = _mm_mul_ps(rsq20,rinv20);
398 /* Compute parameters for interactions between i and j atoms */
399 qq20 = _mm_mul_ps(iq2,jq0);
401 /* EWALD ELECTROSTATICS */
403 /* Analytical PME correction */
404 zeta2 = _mm_mul_ps(beta2,rsq20);
405 rinv3 = _mm_mul_ps(rinvsq20,rinv20);
406 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
407 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
408 felec = _mm_mul_ps(qq20,felec);
409 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
410 velec = _mm_nmacc_ps(pmecorrV,beta,rinv20);
411 velec = _mm_mul_ps(qq20,velec);
413 d = _mm_sub_ps(r20,rswitch);
414 d = _mm_max_ps(d,_mm_setzero_ps());
415 d2 = _mm_mul_ps(d,d);
416 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
418 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
420 /* Evaluate switch function */
421 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
422 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv20,_mm_mul_ps(velec,dsw)) );
423 velec = _mm_mul_ps(velec,sw);
424 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
426 /* Update potential sum for this i atom from the interaction with this j atom. */
427 velec = _mm_and_ps(velec,cutoff_mask);
428 velecsum = _mm_add_ps(velecsum,velec);
432 fscal = _mm_and_ps(fscal,cutoff_mask);
434 /* Update vectorial force */
435 fix2 = _mm_macc_ps(dx20,fscal,fix2);
436 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
437 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
439 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
440 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
441 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
445 /**************************
446 * CALCULATE INTERACTIONS *
447 **************************/
449 if (gmx_mm_any_lt(rsq30,rcutoff2))
452 r30 = _mm_mul_ps(rsq30,rinv30);
454 /* Compute parameters for interactions between i and j atoms */
455 qq30 = _mm_mul_ps(iq3,jq0);
457 /* EWALD ELECTROSTATICS */
459 /* Analytical PME correction */
460 zeta2 = _mm_mul_ps(beta2,rsq30);
461 rinv3 = _mm_mul_ps(rinvsq30,rinv30);
462 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
463 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
464 felec = _mm_mul_ps(qq30,felec);
465 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
466 velec = _mm_nmacc_ps(pmecorrV,beta,rinv30);
467 velec = _mm_mul_ps(qq30,velec);
469 d = _mm_sub_ps(r30,rswitch);
470 d = _mm_max_ps(d,_mm_setzero_ps());
471 d2 = _mm_mul_ps(d,d);
472 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
474 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
476 /* Evaluate switch function */
477 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
478 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv30,_mm_mul_ps(velec,dsw)) );
479 velec = _mm_mul_ps(velec,sw);
480 cutoff_mask = _mm_cmplt_ps(rsq30,rcutoff2);
482 /* Update potential sum for this i atom from the interaction with this j atom. */
483 velec = _mm_and_ps(velec,cutoff_mask);
484 velecsum = _mm_add_ps(velecsum,velec);
488 fscal = _mm_and_ps(fscal,cutoff_mask);
490 /* Update vectorial force */
491 fix3 = _mm_macc_ps(dx30,fscal,fix3);
492 fiy3 = _mm_macc_ps(dy30,fscal,fiy3);
493 fiz3 = _mm_macc_ps(dz30,fscal,fiz3);
495 fjx0 = _mm_macc_ps(dx30,fscal,fjx0);
496 fjy0 = _mm_macc_ps(dy30,fscal,fjy0);
497 fjz0 = _mm_macc_ps(dz30,fscal,fjz0);
501 fjptrA = f+j_coord_offsetA;
502 fjptrB = f+j_coord_offsetB;
503 fjptrC = f+j_coord_offsetC;
504 fjptrD = f+j_coord_offsetD;
506 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
508 /* Inner loop uses 221 flops */
514 /* Get j neighbor index, and coordinate index */
515 jnrlistA = jjnr[jidx];
516 jnrlistB = jjnr[jidx+1];
517 jnrlistC = jjnr[jidx+2];
518 jnrlistD = jjnr[jidx+3];
519 /* Sign of each element will be negative for non-real atoms.
520 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
521 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
523 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
524 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
525 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
526 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
527 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
528 j_coord_offsetA = DIM*jnrA;
529 j_coord_offsetB = DIM*jnrB;
530 j_coord_offsetC = DIM*jnrC;
531 j_coord_offsetD = DIM*jnrD;
533 /* load j atom coordinates */
534 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
535 x+j_coord_offsetC,x+j_coord_offsetD,
538 /* Calculate displacement vector */
539 dx00 = _mm_sub_ps(ix0,jx0);
540 dy00 = _mm_sub_ps(iy0,jy0);
541 dz00 = _mm_sub_ps(iz0,jz0);
542 dx10 = _mm_sub_ps(ix1,jx0);
543 dy10 = _mm_sub_ps(iy1,jy0);
544 dz10 = _mm_sub_ps(iz1,jz0);
545 dx20 = _mm_sub_ps(ix2,jx0);
546 dy20 = _mm_sub_ps(iy2,jy0);
547 dz20 = _mm_sub_ps(iz2,jz0);
548 dx30 = _mm_sub_ps(ix3,jx0);
549 dy30 = _mm_sub_ps(iy3,jy0);
550 dz30 = _mm_sub_ps(iz3,jz0);
552 /* Calculate squared distance and things based on it */
553 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
554 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
555 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
556 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
558 rinv00 = gmx_mm_invsqrt_ps(rsq00);
559 rinv10 = gmx_mm_invsqrt_ps(rsq10);
560 rinv20 = gmx_mm_invsqrt_ps(rsq20);
561 rinv30 = gmx_mm_invsqrt_ps(rsq30);
563 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
564 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
565 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
566 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
568 /* Load parameters for j particles */
569 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
570 charge+jnrC+0,charge+jnrD+0);
571 vdwjidx0A = 2*vdwtype[jnrA+0];
572 vdwjidx0B = 2*vdwtype[jnrB+0];
573 vdwjidx0C = 2*vdwtype[jnrC+0];
574 vdwjidx0D = 2*vdwtype[jnrD+0];
576 fjx0 = _mm_setzero_ps();
577 fjy0 = _mm_setzero_ps();
578 fjz0 = _mm_setzero_ps();
580 /**************************
581 * CALCULATE INTERACTIONS *
582 **************************/
584 if (gmx_mm_any_lt(rsq00,rcutoff2))
587 r00 = _mm_mul_ps(rsq00,rinv00);
588 r00 = _mm_andnot_ps(dummy_mask,r00);
590 /* Compute parameters for interactions between i and j atoms */
591 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
592 vdwparam+vdwioffset0+vdwjidx0B,
593 vdwparam+vdwioffset0+vdwjidx0C,
594 vdwparam+vdwioffset0+vdwjidx0D,
597 /* LENNARD-JONES DISPERSION/REPULSION */
599 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
600 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
601 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
602 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
603 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
605 d = _mm_sub_ps(r00,rswitch);
606 d = _mm_max_ps(d,_mm_setzero_ps());
607 d2 = _mm_mul_ps(d,d);
608 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
610 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
612 /* Evaluate switch function */
613 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
614 fvdw = _mm_msub_ps( fvdw,sw , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
615 vvdw = _mm_mul_ps(vvdw,sw);
616 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
618 /* Update potential sum for this i atom from the interaction with this j atom. */
619 vvdw = _mm_and_ps(vvdw,cutoff_mask);
620 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
621 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
625 fscal = _mm_and_ps(fscal,cutoff_mask);
627 fscal = _mm_andnot_ps(dummy_mask,fscal);
629 /* Update vectorial force */
630 fix0 = _mm_macc_ps(dx00,fscal,fix0);
631 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
632 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
634 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
635 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
636 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
640 /**************************
641 * CALCULATE INTERACTIONS *
642 **************************/
644 if (gmx_mm_any_lt(rsq10,rcutoff2))
647 r10 = _mm_mul_ps(rsq10,rinv10);
648 r10 = _mm_andnot_ps(dummy_mask,r10);
650 /* Compute parameters for interactions between i and j atoms */
651 qq10 = _mm_mul_ps(iq1,jq0);
653 /* EWALD ELECTROSTATICS */
655 /* Analytical PME correction */
656 zeta2 = _mm_mul_ps(beta2,rsq10);
657 rinv3 = _mm_mul_ps(rinvsq10,rinv10);
658 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
659 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
660 felec = _mm_mul_ps(qq10,felec);
661 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
662 velec = _mm_nmacc_ps(pmecorrV,beta,rinv10);
663 velec = _mm_mul_ps(qq10,velec);
665 d = _mm_sub_ps(r10,rswitch);
666 d = _mm_max_ps(d,_mm_setzero_ps());
667 d2 = _mm_mul_ps(d,d);
668 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
670 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
672 /* Evaluate switch function */
673 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
674 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv10,_mm_mul_ps(velec,dsw)) );
675 velec = _mm_mul_ps(velec,sw);
676 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
678 /* Update potential sum for this i atom from the interaction with this j atom. */
679 velec = _mm_and_ps(velec,cutoff_mask);
680 velec = _mm_andnot_ps(dummy_mask,velec);
681 velecsum = _mm_add_ps(velecsum,velec);
685 fscal = _mm_and_ps(fscal,cutoff_mask);
687 fscal = _mm_andnot_ps(dummy_mask,fscal);
689 /* Update vectorial force */
690 fix1 = _mm_macc_ps(dx10,fscal,fix1);
691 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
692 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
694 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
695 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
696 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
700 /**************************
701 * CALCULATE INTERACTIONS *
702 **************************/
704 if (gmx_mm_any_lt(rsq20,rcutoff2))
707 r20 = _mm_mul_ps(rsq20,rinv20);
708 r20 = _mm_andnot_ps(dummy_mask,r20);
710 /* Compute parameters for interactions between i and j atoms */
711 qq20 = _mm_mul_ps(iq2,jq0);
713 /* EWALD ELECTROSTATICS */
715 /* Analytical PME correction */
716 zeta2 = _mm_mul_ps(beta2,rsq20);
717 rinv3 = _mm_mul_ps(rinvsq20,rinv20);
718 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
719 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
720 felec = _mm_mul_ps(qq20,felec);
721 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
722 velec = _mm_nmacc_ps(pmecorrV,beta,rinv20);
723 velec = _mm_mul_ps(qq20,velec);
725 d = _mm_sub_ps(r20,rswitch);
726 d = _mm_max_ps(d,_mm_setzero_ps());
727 d2 = _mm_mul_ps(d,d);
728 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
730 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
732 /* Evaluate switch function */
733 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
734 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv20,_mm_mul_ps(velec,dsw)) );
735 velec = _mm_mul_ps(velec,sw);
736 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
738 /* Update potential sum for this i atom from the interaction with this j atom. */
739 velec = _mm_and_ps(velec,cutoff_mask);
740 velec = _mm_andnot_ps(dummy_mask,velec);
741 velecsum = _mm_add_ps(velecsum,velec);
745 fscal = _mm_and_ps(fscal,cutoff_mask);
747 fscal = _mm_andnot_ps(dummy_mask,fscal);
749 /* Update vectorial force */
750 fix2 = _mm_macc_ps(dx20,fscal,fix2);
751 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
752 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
754 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
755 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
756 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
760 /**************************
761 * CALCULATE INTERACTIONS *
762 **************************/
764 if (gmx_mm_any_lt(rsq30,rcutoff2))
767 r30 = _mm_mul_ps(rsq30,rinv30);
768 r30 = _mm_andnot_ps(dummy_mask,r30);
770 /* Compute parameters for interactions between i and j atoms */
771 qq30 = _mm_mul_ps(iq3,jq0);
773 /* EWALD ELECTROSTATICS */
775 /* Analytical PME correction */
776 zeta2 = _mm_mul_ps(beta2,rsq30);
777 rinv3 = _mm_mul_ps(rinvsq30,rinv30);
778 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
779 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
780 felec = _mm_mul_ps(qq30,felec);
781 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
782 velec = _mm_nmacc_ps(pmecorrV,beta,rinv30);
783 velec = _mm_mul_ps(qq30,velec);
785 d = _mm_sub_ps(r30,rswitch);
786 d = _mm_max_ps(d,_mm_setzero_ps());
787 d2 = _mm_mul_ps(d,d);
788 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
790 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
792 /* Evaluate switch function */
793 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
794 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv30,_mm_mul_ps(velec,dsw)) );
795 velec = _mm_mul_ps(velec,sw);
796 cutoff_mask = _mm_cmplt_ps(rsq30,rcutoff2);
798 /* Update potential sum for this i atom from the interaction with this j atom. */
799 velec = _mm_and_ps(velec,cutoff_mask);
800 velec = _mm_andnot_ps(dummy_mask,velec);
801 velecsum = _mm_add_ps(velecsum,velec);
805 fscal = _mm_and_ps(fscal,cutoff_mask);
807 fscal = _mm_andnot_ps(dummy_mask,fscal);
809 /* Update vectorial force */
810 fix3 = _mm_macc_ps(dx30,fscal,fix3);
811 fiy3 = _mm_macc_ps(dy30,fscal,fiy3);
812 fiz3 = _mm_macc_ps(dz30,fscal,fiz3);
814 fjx0 = _mm_macc_ps(dx30,fscal,fjx0);
815 fjy0 = _mm_macc_ps(dy30,fscal,fjy0);
816 fjz0 = _mm_macc_ps(dz30,fscal,fjz0);
820 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
821 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
822 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
823 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
825 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
827 /* Inner loop uses 225 flops */
830 /* End of innermost loop */
832 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
833 f+i_coord_offset,fshift+i_shift_offset);
836 /* Update potential energies */
837 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
838 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
840 /* Increment number of inner iterations */
841 inneriter += j_index_end - j_index_start;
843 /* Outer loop uses 26 flops */
846 /* Increment number of outer iterations */
849 /* Update outer/inner flops */
851 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*225);
854 * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwLJSw_GeomW4P1_F_avx_128_fma_single
855 * Electrostatics interaction: Ewald
856 * VdW interaction: LennardJones
857 * Geometry: Water4-Particle
858 * Calculate force/pot: Force
861 nb_kernel_ElecEwSw_VdwLJSw_GeomW4P1_F_avx_128_fma_single
862 (t_nblist * gmx_restrict nlist,
863 rvec * gmx_restrict xx,
864 rvec * gmx_restrict ff,
865 t_forcerec * gmx_restrict fr,
866 t_mdatoms * gmx_restrict mdatoms,
867 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
868 t_nrnb * gmx_restrict nrnb)
870 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
871 * just 0 for non-waters.
872 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
873 * jnr indices corresponding to data put in the four positions in the SIMD register.
875 int i_shift_offset,i_coord_offset,outeriter,inneriter;
876 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
877 int jnrA,jnrB,jnrC,jnrD;
878 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
879 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
880 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
882 real *shiftvec,*fshift,*x,*f;
883 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
885 __m128 fscal,rcutoff,rcutoff2,jidxall;
887 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
889 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
891 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
893 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
894 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
895 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
896 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
897 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
898 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
899 __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
900 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
903 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
906 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
907 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
909 __m128 ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
910 __m128 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
912 __m128 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
913 real rswitch_scalar,d_scalar;
914 __m128 dummy_mask,cutoff_mask;
915 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
916 __m128 one = _mm_set1_ps(1.0);
917 __m128 two = _mm_set1_ps(2.0);
923 jindex = nlist->jindex;
925 shiftidx = nlist->shift;
927 shiftvec = fr->shift_vec[0];
928 fshift = fr->fshift[0];
929 facel = _mm_set1_ps(fr->epsfac);
930 charge = mdatoms->chargeA;
931 nvdwtype = fr->ntype;
933 vdwtype = mdatoms->typeA;
935 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
936 beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
937 beta2 = _mm_mul_ps(beta,beta);
938 beta3 = _mm_mul_ps(beta,beta2);
939 ewtab = fr->ic->tabq_coul_FDV0;
940 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
941 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
943 /* Setup water-specific parameters */
944 inr = nlist->iinr[0];
945 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
946 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
947 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
948 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
950 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
951 rcutoff_scalar = fr->rcoulomb;
952 rcutoff = _mm_set1_ps(rcutoff_scalar);
953 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
955 rswitch_scalar = fr->rcoulomb_switch;
956 rswitch = _mm_set1_ps(rswitch_scalar);
957 /* Setup switch parameters */
958 d_scalar = rcutoff_scalar-rswitch_scalar;
959 d = _mm_set1_ps(d_scalar);
960 swV3 = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
961 swV4 = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
962 swV5 = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
963 swF2 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
964 swF3 = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
965 swF4 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
967 /* Avoid stupid compiler warnings */
968 jnrA = jnrB = jnrC = jnrD = 0;
977 for(iidx=0;iidx<4*DIM;iidx++)
982 /* Start outer loop over neighborlists */
983 for(iidx=0; iidx<nri; iidx++)
985 /* Load shift vector for this list */
986 i_shift_offset = DIM*shiftidx[iidx];
988 /* Load limits for loop over neighbors */
989 j_index_start = jindex[iidx];
990 j_index_end = jindex[iidx+1];
992 /* Get outer coordinate index */
994 i_coord_offset = DIM*inr;
996 /* Load i particle coords and add shift vector */
997 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
998 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1000 fix0 = _mm_setzero_ps();
1001 fiy0 = _mm_setzero_ps();
1002 fiz0 = _mm_setzero_ps();
1003 fix1 = _mm_setzero_ps();
1004 fiy1 = _mm_setzero_ps();
1005 fiz1 = _mm_setzero_ps();
1006 fix2 = _mm_setzero_ps();
1007 fiy2 = _mm_setzero_ps();
1008 fiz2 = _mm_setzero_ps();
1009 fix3 = _mm_setzero_ps();
1010 fiy3 = _mm_setzero_ps();
1011 fiz3 = _mm_setzero_ps();
1013 /* Start inner kernel loop */
1014 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1017 /* Get j neighbor index, and coordinate index */
1019 jnrB = jjnr[jidx+1];
1020 jnrC = jjnr[jidx+2];
1021 jnrD = jjnr[jidx+3];
1022 j_coord_offsetA = DIM*jnrA;
1023 j_coord_offsetB = DIM*jnrB;
1024 j_coord_offsetC = DIM*jnrC;
1025 j_coord_offsetD = DIM*jnrD;
1027 /* load j atom coordinates */
1028 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1029 x+j_coord_offsetC,x+j_coord_offsetD,
1032 /* Calculate displacement vector */
1033 dx00 = _mm_sub_ps(ix0,jx0);
1034 dy00 = _mm_sub_ps(iy0,jy0);
1035 dz00 = _mm_sub_ps(iz0,jz0);
1036 dx10 = _mm_sub_ps(ix1,jx0);
1037 dy10 = _mm_sub_ps(iy1,jy0);
1038 dz10 = _mm_sub_ps(iz1,jz0);
1039 dx20 = _mm_sub_ps(ix2,jx0);
1040 dy20 = _mm_sub_ps(iy2,jy0);
1041 dz20 = _mm_sub_ps(iz2,jz0);
1042 dx30 = _mm_sub_ps(ix3,jx0);
1043 dy30 = _mm_sub_ps(iy3,jy0);
1044 dz30 = _mm_sub_ps(iz3,jz0);
1046 /* Calculate squared distance and things based on it */
1047 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1048 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1049 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1050 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
1052 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1053 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1054 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1055 rinv30 = gmx_mm_invsqrt_ps(rsq30);
1057 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1058 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1059 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1060 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
1062 /* Load parameters for j particles */
1063 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1064 charge+jnrC+0,charge+jnrD+0);
1065 vdwjidx0A = 2*vdwtype[jnrA+0];
1066 vdwjidx0B = 2*vdwtype[jnrB+0];
1067 vdwjidx0C = 2*vdwtype[jnrC+0];
1068 vdwjidx0D = 2*vdwtype[jnrD+0];
1070 fjx0 = _mm_setzero_ps();
1071 fjy0 = _mm_setzero_ps();
1072 fjz0 = _mm_setzero_ps();
1074 /**************************
1075 * CALCULATE INTERACTIONS *
1076 **************************/
1078 if (gmx_mm_any_lt(rsq00,rcutoff2))
1081 r00 = _mm_mul_ps(rsq00,rinv00);
1083 /* Compute parameters for interactions between i and j atoms */
1084 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1085 vdwparam+vdwioffset0+vdwjidx0B,
1086 vdwparam+vdwioffset0+vdwjidx0C,
1087 vdwparam+vdwioffset0+vdwjidx0D,
1090 /* LENNARD-JONES DISPERSION/REPULSION */
1092 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1093 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
1094 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
1095 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
1096 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
1098 d = _mm_sub_ps(r00,rswitch);
1099 d = _mm_max_ps(d,_mm_setzero_ps());
1100 d2 = _mm_mul_ps(d,d);
1101 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
1103 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
1105 /* Evaluate switch function */
1106 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1107 fvdw = _mm_msub_ps( fvdw,sw , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
1108 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1112 fscal = _mm_and_ps(fscal,cutoff_mask);
1114 /* Update vectorial force */
1115 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1116 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1117 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1119 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1120 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1121 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1125 /**************************
1126 * CALCULATE INTERACTIONS *
1127 **************************/
1129 if (gmx_mm_any_lt(rsq10,rcutoff2))
1132 r10 = _mm_mul_ps(rsq10,rinv10);
1134 /* Compute parameters for interactions between i and j atoms */
1135 qq10 = _mm_mul_ps(iq1,jq0);
1137 /* EWALD ELECTROSTATICS */
1139 /* Analytical PME correction */
1140 zeta2 = _mm_mul_ps(beta2,rsq10);
1141 rinv3 = _mm_mul_ps(rinvsq10,rinv10);
1142 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1143 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1144 felec = _mm_mul_ps(qq10,felec);
1145 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1146 velec = _mm_nmacc_ps(pmecorrV,beta,rinv10);
1147 velec = _mm_mul_ps(qq10,velec);
1149 d = _mm_sub_ps(r10,rswitch);
1150 d = _mm_max_ps(d,_mm_setzero_ps());
1151 d2 = _mm_mul_ps(d,d);
1152 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
1154 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
1156 /* Evaluate switch function */
1157 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1158 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv10,_mm_mul_ps(velec,dsw)) );
1159 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
1163 fscal = _mm_and_ps(fscal,cutoff_mask);
1165 /* Update vectorial force */
1166 fix1 = _mm_macc_ps(dx10,fscal,fix1);
1167 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
1168 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
1170 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
1171 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
1172 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
1176 /**************************
1177 * CALCULATE INTERACTIONS *
1178 **************************/
1180 if (gmx_mm_any_lt(rsq20,rcutoff2))
1183 r20 = _mm_mul_ps(rsq20,rinv20);
1185 /* Compute parameters for interactions between i and j atoms */
1186 qq20 = _mm_mul_ps(iq2,jq0);
1188 /* EWALD ELECTROSTATICS */
1190 /* Analytical PME correction */
1191 zeta2 = _mm_mul_ps(beta2,rsq20);
1192 rinv3 = _mm_mul_ps(rinvsq20,rinv20);
1193 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1194 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1195 felec = _mm_mul_ps(qq20,felec);
1196 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1197 velec = _mm_nmacc_ps(pmecorrV,beta,rinv20);
1198 velec = _mm_mul_ps(qq20,velec);
1200 d = _mm_sub_ps(r20,rswitch);
1201 d = _mm_max_ps(d,_mm_setzero_ps());
1202 d2 = _mm_mul_ps(d,d);
1203 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
1205 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
1207 /* Evaluate switch function */
1208 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1209 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv20,_mm_mul_ps(velec,dsw)) );
1210 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1214 fscal = _mm_and_ps(fscal,cutoff_mask);
1216 /* Update vectorial force */
1217 fix2 = _mm_macc_ps(dx20,fscal,fix2);
1218 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
1219 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
1221 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
1222 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
1223 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
1227 /**************************
1228 * CALCULATE INTERACTIONS *
1229 **************************/
1231 if (gmx_mm_any_lt(rsq30,rcutoff2))
1234 r30 = _mm_mul_ps(rsq30,rinv30);
1236 /* Compute parameters for interactions between i and j atoms */
1237 qq30 = _mm_mul_ps(iq3,jq0);
1239 /* EWALD ELECTROSTATICS */
1241 /* Analytical PME correction */
1242 zeta2 = _mm_mul_ps(beta2,rsq30);
1243 rinv3 = _mm_mul_ps(rinvsq30,rinv30);
1244 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1245 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1246 felec = _mm_mul_ps(qq30,felec);
1247 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1248 velec = _mm_nmacc_ps(pmecorrV,beta,rinv30);
1249 velec = _mm_mul_ps(qq30,velec);
1251 d = _mm_sub_ps(r30,rswitch);
1252 d = _mm_max_ps(d,_mm_setzero_ps());
1253 d2 = _mm_mul_ps(d,d);
1254 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
1256 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
1258 /* Evaluate switch function */
1259 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1260 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv30,_mm_mul_ps(velec,dsw)) );
1261 cutoff_mask = _mm_cmplt_ps(rsq30,rcutoff2);
1265 fscal = _mm_and_ps(fscal,cutoff_mask);
1267 /* Update vectorial force */
1268 fix3 = _mm_macc_ps(dx30,fscal,fix3);
1269 fiy3 = _mm_macc_ps(dy30,fscal,fiy3);
1270 fiz3 = _mm_macc_ps(dz30,fscal,fiz3);
1272 fjx0 = _mm_macc_ps(dx30,fscal,fjx0);
1273 fjy0 = _mm_macc_ps(dy30,fscal,fjy0);
1274 fjz0 = _mm_macc_ps(dz30,fscal,fjz0);
1278 fjptrA = f+j_coord_offsetA;
1279 fjptrB = f+j_coord_offsetB;
1280 fjptrC = f+j_coord_offsetC;
1281 fjptrD = f+j_coord_offsetD;
1283 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1285 /* Inner loop uses 209 flops */
1288 if(jidx<j_index_end)
1291 /* Get j neighbor index, and coordinate index */
1292 jnrlistA = jjnr[jidx];
1293 jnrlistB = jjnr[jidx+1];
1294 jnrlistC = jjnr[jidx+2];
1295 jnrlistD = jjnr[jidx+3];
1296 /* Sign of each element will be negative for non-real atoms.
1297 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1298 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1300 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1301 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1302 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1303 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1304 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1305 j_coord_offsetA = DIM*jnrA;
1306 j_coord_offsetB = DIM*jnrB;
1307 j_coord_offsetC = DIM*jnrC;
1308 j_coord_offsetD = DIM*jnrD;
1310 /* load j atom coordinates */
1311 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1312 x+j_coord_offsetC,x+j_coord_offsetD,
1315 /* Calculate displacement vector */
1316 dx00 = _mm_sub_ps(ix0,jx0);
1317 dy00 = _mm_sub_ps(iy0,jy0);
1318 dz00 = _mm_sub_ps(iz0,jz0);
1319 dx10 = _mm_sub_ps(ix1,jx0);
1320 dy10 = _mm_sub_ps(iy1,jy0);
1321 dz10 = _mm_sub_ps(iz1,jz0);
1322 dx20 = _mm_sub_ps(ix2,jx0);
1323 dy20 = _mm_sub_ps(iy2,jy0);
1324 dz20 = _mm_sub_ps(iz2,jz0);
1325 dx30 = _mm_sub_ps(ix3,jx0);
1326 dy30 = _mm_sub_ps(iy3,jy0);
1327 dz30 = _mm_sub_ps(iz3,jz0);
1329 /* Calculate squared distance and things based on it */
1330 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1331 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1332 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1333 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
1335 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1336 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1337 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1338 rinv30 = gmx_mm_invsqrt_ps(rsq30);
1340 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1341 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1342 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1343 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
1345 /* Load parameters for j particles */
1346 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1347 charge+jnrC+0,charge+jnrD+0);
1348 vdwjidx0A = 2*vdwtype[jnrA+0];
1349 vdwjidx0B = 2*vdwtype[jnrB+0];
1350 vdwjidx0C = 2*vdwtype[jnrC+0];
1351 vdwjidx0D = 2*vdwtype[jnrD+0];
1353 fjx0 = _mm_setzero_ps();
1354 fjy0 = _mm_setzero_ps();
1355 fjz0 = _mm_setzero_ps();
1357 /**************************
1358 * CALCULATE INTERACTIONS *
1359 **************************/
1361 if (gmx_mm_any_lt(rsq00,rcutoff2))
1364 r00 = _mm_mul_ps(rsq00,rinv00);
1365 r00 = _mm_andnot_ps(dummy_mask,r00);
1367 /* Compute parameters for interactions between i and j atoms */
1368 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1369 vdwparam+vdwioffset0+vdwjidx0B,
1370 vdwparam+vdwioffset0+vdwjidx0C,
1371 vdwparam+vdwioffset0+vdwjidx0D,
1374 /* LENNARD-JONES DISPERSION/REPULSION */
1376 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1377 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
1378 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
1379 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
1380 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
1382 d = _mm_sub_ps(r00,rswitch);
1383 d = _mm_max_ps(d,_mm_setzero_ps());
1384 d2 = _mm_mul_ps(d,d);
1385 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
1387 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
1389 /* Evaluate switch function */
1390 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1391 fvdw = _mm_msub_ps( fvdw,sw , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
1392 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1396 fscal = _mm_and_ps(fscal,cutoff_mask);
1398 fscal = _mm_andnot_ps(dummy_mask,fscal);
1400 /* Update vectorial force */
1401 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1402 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1403 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1405 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1406 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1407 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1411 /**************************
1412 * CALCULATE INTERACTIONS *
1413 **************************/
1415 if (gmx_mm_any_lt(rsq10,rcutoff2))
1418 r10 = _mm_mul_ps(rsq10,rinv10);
1419 r10 = _mm_andnot_ps(dummy_mask,r10);
1421 /* Compute parameters for interactions between i and j atoms */
1422 qq10 = _mm_mul_ps(iq1,jq0);
1424 /* EWALD ELECTROSTATICS */
1426 /* Analytical PME correction */
1427 zeta2 = _mm_mul_ps(beta2,rsq10);
1428 rinv3 = _mm_mul_ps(rinvsq10,rinv10);
1429 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1430 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1431 felec = _mm_mul_ps(qq10,felec);
1432 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1433 velec = _mm_nmacc_ps(pmecorrV,beta,rinv10);
1434 velec = _mm_mul_ps(qq10,velec);
1436 d = _mm_sub_ps(r10,rswitch);
1437 d = _mm_max_ps(d,_mm_setzero_ps());
1438 d2 = _mm_mul_ps(d,d);
1439 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
1441 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
1443 /* Evaluate switch function */
1444 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1445 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv10,_mm_mul_ps(velec,dsw)) );
1446 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
1450 fscal = _mm_and_ps(fscal,cutoff_mask);
1452 fscal = _mm_andnot_ps(dummy_mask,fscal);
1454 /* Update vectorial force */
1455 fix1 = _mm_macc_ps(dx10,fscal,fix1);
1456 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
1457 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
1459 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
1460 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
1461 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
1465 /**************************
1466 * CALCULATE INTERACTIONS *
1467 **************************/
1469 if (gmx_mm_any_lt(rsq20,rcutoff2))
1472 r20 = _mm_mul_ps(rsq20,rinv20);
1473 r20 = _mm_andnot_ps(dummy_mask,r20);
1475 /* Compute parameters for interactions between i and j atoms */
1476 qq20 = _mm_mul_ps(iq2,jq0);
1478 /* EWALD ELECTROSTATICS */
1480 /* Analytical PME correction */
1481 zeta2 = _mm_mul_ps(beta2,rsq20);
1482 rinv3 = _mm_mul_ps(rinvsq20,rinv20);
1483 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1484 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1485 felec = _mm_mul_ps(qq20,felec);
1486 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1487 velec = _mm_nmacc_ps(pmecorrV,beta,rinv20);
1488 velec = _mm_mul_ps(qq20,velec);
1490 d = _mm_sub_ps(r20,rswitch);
1491 d = _mm_max_ps(d,_mm_setzero_ps());
1492 d2 = _mm_mul_ps(d,d);
1493 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
1495 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
1497 /* Evaluate switch function */
1498 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1499 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv20,_mm_mul_ps(velec,dsw)) );
1500 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1504 fscal = _mm_and_ps(fscal,cutoff_mask);
1506 fscal = _mm_andnot_ps(dummy_mask,fscal);
1508 /* Update vectorial force */
1509 fix2 = _mm_macc_ps(dx20,fscal,fix2);
1510 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
1511 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
1513 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
1514 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
1515 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
1519 /**************************
1520 * CALCULATE INTERACTIONS *
1521 **************************/
1523 if (gmx_mm_any_lt(rsq30,rcutoff2))
1526 r30 = _mm_mul_ps(rsq30,rinv30);
1527 r30 = _mm_andnot_ps(dummy_mask,r30);
1529 /* Compute parameters for interactions between i and j atoms */
1530 qq30 = _mm_mul_ps(iq3,jq0);
1532 /* EWALD ELECTROSTATICS */
1534 /* Analytical PME correction */
1535 zeta2 = _mm_mul_ps(beta2,rsq30);
1536 rinv3 = _mm_mul_ps(rinvsq30,rinv30);
1537 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1538 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1539 felec = _mm_mul_ps(qq30,felec);
1540 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1541 velec = _mm_nmacc_ps(pmecorrV,beta,rinv30);
1542 velec = _mm_mul_ps(qq30,velec);
1544 d = _mm_sub_ps(r30,rswitch);
1545 d = _mm_max_ps(d,_mm_setzero_ps());
1546 d2 = _mm_mul_ps(d,d);
1547 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
1549 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
1551 /* Evaluate switch function */
1552 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1553 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv30,_mm_mul_ps(velec,dsw)) );
1554 cutoff_mask = _mm_cmplt_ps(rsq30,rcutoff2);
1558 fscal = _mm_and_ps(fscal,cutoff_mask);
1560 fscal = _mm_andnot_ps(dummy_mask,fscal);
1562 /* Update vectorial force */
1563 fix3 = _mm_macc_ps(dx30,fscal,fix3);
1564 fiy3 = _mm_macc_ps(dy30,fscal,fiy3);
1565 fiz3 = _mm_macc_ps(dz30,fscal,fiz3);
1567 fjx0 = _mm_macc_ps(dx30,fscal,fjx0);
1568 fjy0 = _mm_macc_ps(dy30,fscal,fjy0);
1569 fjz0 = _mm_macc_ps(dz30,fscal,fjz0);
1573 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1574 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1575 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1576 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1578 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1580 /* Inner loop uses 213 flops */
1583 /* End of innermost loop */
1585 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1586 f+i_coord_offset,fshift+i_shift_offset);
1588 /* Increment number of inner iterations */
1589 inneriter += j_index_end - j_index_start;
1591 /* Outer loop uses 24 flops */
1594 /* Increment number of outer iterations */
1597 /* Update outer/inner flops */
1599 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*213);