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36 * Note: this file was generated by the GROMACS avx_256_single kernel generator.
42 #include "../nb_kernel.h"
43 #include "types/simple.h"
44 #include "gromacs/math/vec.h"
47 #include "gromacs/simd/math_x86_avx_256_single.h"
48 #include "kernelutil_x86_avx_256_single.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwNone_GeomW4P1_VF_avx_256_single
52 * Electrostatics interaction: Ewald
53 * VdW interaction: None
54 * Geometry: Water4-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecEwSw_VdwNone_GeomW4P1_VF_avx_256_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,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight 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 jnrE,jnrF,jnrG,jnrH;
76 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
77 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
78 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
79 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
80 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
82 real *shiftvec,*fshift,*x,*f;
83 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
85 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
86 real * vdwioffsetptr1;
87 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
88 real * vdwioffsetptr2;
89 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
90 real * vdwioffsetptr3;
91 __m256 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
92 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
93 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
94 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
95 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
96 __m256 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
97 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
100 __m128i ewitab_lo,ewitab_hi;
101 __m256 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
102 __m256 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
104 __m256 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
105 real rswitch_scalar,d_scalar;
106 __m256 dummy_mask,cutoff_mask;
107 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
108 __m256 one = _mm256_set1_ps(1.0);
109 __m256 two = _mm256_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 = _mm256_set1_ps(fr->epsfac);
122 charge = mdatoms->chargeA;
124 sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
125 beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
126 beta2 = _mm256_mul_ps(beta,beta);
127 beta3 = _mm256_mul_ps(beta,beta2);
129 ewtab = fr->ic->tabq_coul_FDV0;
130 ewtabscale = _mm256_set1_ps(fr->ic->tabq_scale);
131 ewtabhalfspace = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
133 /* Setup water-specific parameters */
134 inr = nlist->iinr[0];
135 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
136 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
137 iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
139 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
140 rcutoff_scalar = fr->rcoulomb;
141 rcutoff = _mm256_set1_ps(rcutoff_scalar);
142 rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
144 rswitch_scalar = fr->rcoulomb_switch;
145 rswitch = _mm256_set1_ps(rswitch_scalar);
146 /* Setup switch parameters */
147 d_scalar = rcutoff_scalar-rswitch_scalar;
148 d = _mm256_set1_ps(d_scalar);
149 swV3 = _mm256_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
150 swV4 = _mm256_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
151 swV5 = _mm256_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
152 swF2 = _mm256_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
153 swF3 = _mm256_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
154 swF4 = _mm256_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
156 /* Avoid stupid compiler warnings */
157 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
170 for(iidx=0;iidx<4*DIM;iidx++)
175 /* Start outer loop over neighborlists */
176 for(iidx=0; iidx<nri; iidx++)
178 /* Load shift vector for this list */
179 i_shift_offset = DIM*shiftidx[iidx];
181 /* Load limits for loop over neighbors */
182 j_index_start = jindex[iidx];
183 j_index_end = jindex[iidx+1];
185 /* Get outer coordinate index */
187 i_coord_offset = DIM*inr;
189 /* Load i particle coords and add shift vector */
190 gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
191 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
193 fix1 = _mm256_setzero_ps();
194 fiy1 = _mm256_setzero_ps();
195 fiz1 = _mm256_setzero_ps();
196 fix2 = _mm256_setzero_ps();
197 fiy2 = _mm256_setzero_ps();
198 fiz2 = _mm256_setzero_ps();
199 fix3 = _mm256_setzero_ps();
200 fiy3 = _mm256_setzero_ps();
201 fiz3 = _mm256_setzero_ps();
203 /* Reset potential sums */
204 velecsum = _mm256_setzero_ps();
206 /* Start inner kernel loop */
207 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
210 /* Get j neighbor index, and coordinate index */
219 j_coord_offsetA = DIM*jnrA;
220 j_coord_offsetB = DIM*jnrB;
221 j_coord_offsetC = DIM*jnrC;
222 j_coord_offsetD = DIM*jnrD;
223 j_coord_offsetE = DIM*jnrE;
224 j_coord_offsetF = DIM*jnrF;
225 j_coord_offsetG = DIM*jnrG;
226 j_coord_offsetH = DIM*jnrH;
228 /* load j atom coordinates */
229 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
230 x+j_coord_offsetC,x+j_coord_offsetD,
231 x+j_coord_offsetE,x+j_coord_offsetF,
232 x+j_coord_offsetG,x+j_coord_offsetH,
235 /* Calculate displacement vector */
236 dx10 = _mm256_sub_ps(ix1,jx0);
237 dy10 = _mm256_sub_ps(iy1,jy0);
238 dz10 = _mm256_sub_ps(iz1,jz0);
239 dx20 = _mm256_sub_ps(ix2,jx0);
240 dy20 = _mm256_sub_ps(iy2,jy0);
241 dz20 = _mm256_sub_ps(iz2,jz0);
242 dx30 = _mm256_sub_ps(ix3,jx0);
243 dy30 = _mm256_sub_ps(iy3,jy0);
244 dz30 = _mm256_sub_ps(iz3,jz0);
246 /* Calculate squared distance and things based on it */
247 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
248 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
249 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
251 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
252 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
253 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
255 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
256 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
257 rinvsq30 = _mm256_mul_ps(rinv30,rinv30);
259 /* Load parameters for j particles */
260 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
261 charge+jnrC+0,charge+jnrD+0,
262 charge+jnrE+0,charge+jnrF+0,
263 charge+jnrG+0,charge+jnrH+0);
265 fjx0 = _mm256_setzero_ps();
266 fjy0 = _mm256_setzero_ps();
267 fjz0 = _mm256_setzero_ps();
269 /**************************
270 * CALCULATE INTERACTIONS *
271 **************************/
273 if (gmx_mm256_any_lt(rsq10,rcutoff2))
276 r10 = _mm256_mul_ps(rsq10,rinv10);
278 /* Compute parameters for interactions between i and j atoms */
279 qq10 = _mm256_mul_ps(iq1,jq0);
281 /* EWALD ELECTROSTATICS */
283 /* Analytical PME correction */
284 zeta2 = _mm256_mul_ps(beta2,rsq10);
285 rinv3 = _mm256_mul_ps(rinvsq10,rinv10);
286 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
287 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
288 felec = _mm256_mul_ps(qq10,felec);
289 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
290 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
291 velec = _mm256_sub_ps(rinv10,pmecorrV);
292 velec = _mm256_mul_ps(qq10,velec);
294 d = _mm256_sub_ps(r10,rswitch);
295 d = _mm256_max_ps(d,_mm256_setzero_ps());
296 d2 = _mm256_mul_ps(d,d);
297 sw = _mm256_add_ps(one,_mm256_mul_ps(d2,_mm256_mul_ps(d,_mm256_add_ps(swV3,_mm256_mul_ps(d,_mm256_add_ps(swV4,_mm256_mul_ps(d,swV5)))))));
299 dsw = _mm256_mul_ps(d2,_mm256_add_ps(swF2,_mm256_mul_ps(d,_mm256_add_ps(swF3,_mm256_mul_ps(d,swF4)))));
301 /* Evaluate switch function */
302 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
303 felec = _mm256_sub_ps( _mm256_mul_ps(felec,sw) , _mm256_mul_ps(rinv10,_mm256_mul_ps(velec,dsw)) );
304 velec = _mm256_mul_ps(velec,sw);
305 cutoff_mask = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
307 /* Update potential sum for this i atom from the interaction with this j atom. */
308 velec = _mm256_and_ps(velec,cutoff_mask);
309 velecsum = _mm256_add_ps(velecsum,velec);
313 fscal = _mm256_and_ps(fscal,cutoff_mask);
315 /* Calculate temporary vectorial force */
316 tx = _mm256_mul_ps(fscal,dx10);
317 ty = _mm256_mul_ps(fscal,dy10);
318 tz = _mm256_mul_ps(fscal,dz10);
320 /* Update vectorial force */
321 fix1 = _mm256_add_ps(fix1,tx);
322 fiy1 = _mm256_add_ps(fiy1,ty);
323 fiz1 = _mm256_add_ps(fiz1,tz);
325 fjx0 = _mm256_add_ps(fjx0,tx);
326 fjy0 = _mm256_add_ps(fjy0,ty);
327 fjz0 = _mm256_add_ps(fjz0,tz);
331 /**************************
332 * CALCULATE INTERACTIONS *
333 **************************/
335 if (gmx_mm256_any_lt(rsq20,rcutoff2))
338 r20 = _mm256_mul_ps(rsq20,rinv20);
340 /* Compute parameters for interactions between i and j atoms */
341 qq20 = _mm256_mul_ps(iq2,jq0);
343 /* EWALD ELECTROSTATICS */
345 /* Analytical PME correction */
346 zeta2 = _mm256_mul_ps(beta2,rsq20);
347 rinv3 = _mm256_mul_ps(rinvsq20,rinv20);
348 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
349 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
350 felec = _mm256_mul_ps(qq20,felec);
351 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
352 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
353 velec = _mm256_sub_ps(rinv20,pmecorrV);
354 velec = _mm256_mul_ps(qq20,velec);
356 d = _mm256_sub_ps(r20,rswitch);
357 d = _mm256_max_ps(d,_mm256_setzero_ps());
358 d2 = _mm256_mul_ps(d,d);
359 sw = _mm256_add_ps(one,_mm256_mul_ps(d2,_mm256_mul_ps(d,_mm256_add_ps(swV3,_mm256_mul_ps(d,_mm256_add_ps(swV4,_mm256_mul_ps(d,swV5)))))));
361 dsw = _mm256_mul_ps(d2,_mm256_add_ps(swF2,_mm256_mul_ps(d,_mm256_add_ps(swF3,_mm256_mul_ps(d,swF4)))));
363 /* Evaluate switch function */
364 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
365 felec = _mm256_sub_ps( _mm256_mul_ps(felec,sw) , _mm256_mul_ps(rinv20,_mm256_mul_ps(velec,dsw)) );
366 velec = _mm256_mul_ps(velec,sw);
367 cutoff_mask = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
369 /* Update potential sum for this i atom from the interaction with this j atom. */
370 velec = _mm256_and_ps(velec,cutoff_mask);
371 velecsum = _mm256_add_ps(velecsum,velec);
375 fscal = _mm256_and_ps(fscal,cutoff_mask);
377 /* Calculate temporary vectorial force */
378 tx = _mm256_mul_ps(fscal,dx20);
379 ty = _mm256_mul_ps(fscal,dy20);
380 tz = _mm256_mul_ps(fscal,dz20);
382 /* Update vectorial force */
383 fix2 = _mm256_add_ps(fix2,tx);
384 fiy2 = _mm256_add_ps(fiy2,ty);
385 fiz2 = _mm256_add_ps(fiz2,tz);
387 fjx0 = _mm256_add_ps(fjx0,tx);
388 fjy0 = _mm256_add_ps(fjy0,ty);
389 fjz0 = _mm256_add_ps(fjz0,tz);
393 /**************************
394 * CALCULATE INTERACTIONS *
395 **************************/
397 if (gmx_mm256_any_lt(rsq30,rcutoff2))
400 r30 = _mm256_mul_ps(rsq30,rinv30);
402 /* Compute parameters for interactions between i and j atoms */
403 qq30 = _mm256_mul_ps(iq3,jq0);
405 /* EWALD ELECTROSTATICS */
407 /* Analytical PME correction */
408 zeta2 = _mm256_mul_ps(beta2,rsq30);
409 rinv3 = _mm256_mul_ps(rinvsq30,rinv30);
410 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
411 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
412 felec = _mm256_mul_ps(qq30,felec);
413 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
414 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
415 velec = _mm256_sub_ps(rinv30,pmecorrV);
416 velec = _mm256_mul_ps(qq30,velec);
418 d = _mm256_sub_ps(r30,rswitch);
419 d = _mm256_max_ps(d,_mm256_setzero_ps());
420 d2 = _mm256_mul_ps(d,d);
421 sw = _mm256_add_ps(one,_mm256_mul_ps(d2,_mm256_mul_ps(d,_mm256_add_ps(swV3,_mm256_mul_ps(d,_mm256_add_ps(swV4,_mm256_mul_ps(d,swV5)))))));
423 dsw = _mm256_mul_ps(d2,_mm256_add_ps(swF2,_mm256_mul_ps(d,_mm256_add_ps(swF3,_mm256_mul_ps(d,swF4)))));
425 /* Evaluate switch function */
426 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
427 felec = _mm256_sub_ps( _mm256_mul_ps(felec,sw) , _mm256_mul_ps(rinv30,_mm256_mul_ps(velec,dsw)) );
428 velec = _mm256_mul_ps(velec,sw);
429 cutoff_mask = _mm256_cmp_ps(rsq30,rcutoff2,_CMP_LT_OQ);
431 /* Update potential sum for this i atom from the interaction with this j atom. */
432 velec = _mm256_and_ps(velec,cutoff_mask);
433 velecsum = _mm256_add_ps(velecsum,velec);
437 fscal = _mm256_and_ps(fscal,cutoff_mask);
439 /* Calculate temporary vectorial force */
440 tx = _mm256_mul_ps(fscal,dx30);
441 ty = _mm256_mul_ps(fscal,dy30);
442 tz = _mm256_mul_ps(fscal,dz30);
444 /* Update vectorial force */
445 fix3 = _mm256_add_ps(fix3,tx);
446 fiy3 = _mm256_add_ps(fiy3,ty);
447 fiz3 = _mm256_add_ps(fiz3,tz);
449 fjx0 = _mm256_add_ps(fjx0,tx);
450 fjy0 = _mm256_add_ps(fjy0,ty);
451 fjz0 = _mm256_add_ps(fjz0,tz);
455 fjptrA = f+j_coord_offsetA;
456 fjptrB = f+j_coord_offsetB;
457 fjptrC = f+j_coord_offsetC;
458 fjptrD = f+j_coord_offsetD;
459 fjptrE = f+j_coord_offsetE;
460 fjptrF = f+j_coord_offsetF;
461 fjptrG = f+j_coord_offsetG;
462 fjptrH = f+j_coord_offsetH;
464 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
466 /* Inner loop uses 327 flops */
472 /* Get j neighbor index, and coordinate index */
473 jnrlistA = jjnr[jidx];
474 jnrlistB = jjnr[jidx+1];
475 jnrlistC = jjnr[jidx+2];
476 jnrlistD = jjnr[jidx+3];
477 jnrlistE = jjnr[jidx+4];
478 jnrlistF = jjnr[jidx+5];
479 jnrlistG = jjnr[jidx+6];
480 jnrlistH = jjnr[jidx+7];
481 /* Sign of each element will be negative for non-real atoms.
482 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
483 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
485 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
486 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
488 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
489 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
490 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
491 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
492 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
493 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
494 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
495 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
496 j_coord_offsetA = DIM*jnrA;
497 j_coord_offsetB = DIM*jnrB;
498 j_coord_offsetC = DIM*jnrC;
499 j_coord_offsetD = DIM*jnrD;
500 j_coord_offsetE = DIM*jnrE;
501 j_coord_offsetF = DIM*jnrF;
502 j_coord_offsetG = DIM*jnrG;
503 j_coord_offsetH = DIM*jnrH;
505 /* load j atom coordinates */
506 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
507 x+j_coord_offsetC,x+j_coord_offsetD,
508 x+j_coord_offsetE,x+j_coord_offsetF,
509 x+j_coord_offsetG,x+j_coord_offsetH,
512 /* Calculate displacement vector */
513 dx10 = _mm256_sub_ps(ix1,jx0);
514 dy10 = _mm256_sub_ps(iy1,jy0);
515 dz10 = _mm256_sub_ps(iz1,jz0);
516 dx20 = _mm256_sub_ps(ix2,jx0);
517 dy20 = _mm256_sub_ps(iy2,jy0);
518 dz20 = _mm256_sub_ps(iz2,jz0);
519 dx30 = _mm256_sub_ps(ix3,jx0);
520 dy30 = _mm256_sub_ps(iy3,jy0);
521 dz30 = _mm256_sub_ps(iz3,jz0);
523 /* Calculate squared distance and things based on it */
524 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
525 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
526 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
528 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
529 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
530 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
532 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
533 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
534 rinvsq30 = _mm256_mul_ps(rinv30,rinv30);
536 /* Load parameters for j particles */
537 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
538 charge+jnrC+0,charge+jnrD+0,
539 charge+jnrE+0,charge+jnrF+0,
540 charge+jnrG+0,charge+jnrH+0);
542 fjx0 = _mm256_setzero_ps();
543 fjy0 = _mm256_setzero_ps();
544 fjz0 = _mm256_setzero_ps();
546 /**************************
547 * CALCULATE INTERACTIONS *
548 **************************/
550 if (gmx_mm256_any_lt(rsq10,rcutoff2))
553 r10 = _mm256_mul_ps(rsq10,rinv10);
554 r10 = _mm256_andnot_ps(dummy_mask,r10);
556 /* Compute parameters for interactions between i and j atoms */
557 qq10 = _mm256_mul_ps(iq1,jq0);
559 /* EWALD ELECTROSTATICS */
561 /* Analytical PME correction */
562 zeta2 = _mm256_mul_ps(beta2,rsq10);
563 rinv3 = _mm256_mul_ps(rinvsq10,rinv10);
564 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
565 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
566 felec = _mm256_mul_ps(qq10,felec);
567 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
568 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
569 velec = _mm256_sub_ps(rinv10,pmecorrV);
570 velec = _mm256_mul_ps(qq10,velec);
572 d = _mm256_sub_ps(r10,rswitch);
573 d = _mm256_max_ps(d,_mm256_setzero_ps());
574 d2 = _mm256_mul_ps(d,d);
575 sw = _mm256_add_ps(one,_mm256_mul_ps(d2,_mm256_mul_ps(d,_mm256_add_ps(swV3,_mm256_mul_ps(d,_mm256_add_ps(swV4,_mm256_mul_ps(d,swV5)))))));
577 dsw = _mm256_mul_ps(d2,_mm256_add_ps(swF2,_mm256_mul_ps(d,_mm256_add_ps(swF3,_mm256_mul_ps(d,swF4)))));
579 /* Evaluate switch function */
580 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
581 felec = _mm256_sub_ps( _mm256_mul_ps(felec,sw) , _mm256_mul_ps(rinv10,_mm256_mul_ps(velec,dsw)) );
582 velec = _mm256_mul_ps(velec,sw);
583 cutoff_mask = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
585 /* Update potential sum for this i atom from the interaction with this j atom. */
586 velec = _mm256_and_ps(velec,cutoff_mask);
587 velec = _mm256_andnot_ps(dummy_mask,velec);
588 velecsum = _mm256_add_ps(velecsum,velec);
592 fscal = _mm256_and_ps(fscal,cutoff_mask);
594 fscal = _mm256_andnot_ps(dummy_mask,fscal);
596 /* Calculate temporary vectorial force */
597 tx = _mm256_mul_ps(fscal,dx10);
598 ty = _mm256_mul_ps(fscal,dy10);
599 tz = _mm256_mul_ps(fscal,dz10);
601 /* Update vectorial force */
602 fix1 = _mm256_add_ps(fix1,tx);
603 fiy1 = _mm256_add_ps(fiy1,ty);
604 fiz1 = _mm256_add_ps(fiz1,tz);
606 fjx0 = _mm256_add_ps(fjx0,tx);
607 fjy0 = _mm256_add_ps(fjy0,ty);
608 fjz0 = _mm256_add_ps(fjz0,tz);
612 /**************************
613 * CALCULATE INTERACTIONS *
614 **************************/
616 if (gmx_mm256_any_lt(rsq20,rcutoff2))
619 r20 = _mm256_mul_ps(rsq20,rinv20);
620 r20 = _mm256_andnot_ps(dummy_mask,r20);
622 /* Compute parameters for interactions between i and j atoms */
623 qq20 = _mm256_mul_ps(iq2,jq0);
625 /* EWALD ELECTROSTATICS */
627 /* Analytical PME correction */
628 zeta2 = _mm256_mul_ps(beta2,rsq20);
629 rinv3 = _mm256_mul_ps(rinvsq20,rinv20);
630 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
631 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
632 felec = _mm256_mul_ps(qq20,felec);
633 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
634 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
635 velec = _mm256_sub_ps(rinv20,pmecorrV);
636 velec = _mm256_mul_ps(qq20,velec);
638 d = _mm256_sub_ps(r20,rswitch);
639 d = _mm256_max_ps(d,_mm256_setzero_ps());
640 d2 = _mm256_mul_ps(d,d);
641 sw = _mm256_add_ps(one,_mm256_mul_ps(d2,_mm256_mul_ps(d,_mm256_add_ps(swV3,_mm256_mul_ps(d,_mm256_add_ps(swV4,_mm256_mul_ps(d,swV5)))))));
643 dsw = _mm256_mul_ps(d2,_mm256_add_ps(swF2,_mm256_mul_ps(d,_mm256_add_ps(swF3,_mm256_mul_ps(d,swF4)))));
645 /* Evaluate switch function */
646 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
647 felec = _mm256_sub_ps( _mm256_mul_ps(felec,sw) , _mm256_mul_ps(rinv20,_mm256_mul_ps(velec,dsw)) );
648 velec = _mm256_mul_ps(velec,sw);
649 cutoff_mask = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
651 /* Update potential sum for this i atom from the interaction with this j atom. */
652 velec = _mm256_and_ps(velec,cutoff_mask);
653 velec = _mm256_andnot_ps(dummy_mask,velec);
654 velecsum = _mm256_add_ps(velecsum,velec);
658 fscal = _mm256_and_ps(fscal,cutoff_mask);
660 fscal = _mm256_andnot_ps(dummy_mask,fscal);
662 /* Calculate temporary vectorial force */
663 tx = _mm256_mul_ps(fscal,dx20);
664 ty = _mm256_mul_ps(fscal,dy20);
665 tz = _mm256_mul_ps(fscal,dz20);
667 /* Update vectorial force */
668 fix2 = _mm256_add_ps(fix2,tx);
669 fiy2 = _mm256_add_ps(fiy2,ty);
670 fiz2 = _mm256_add_ps(fiz2,tz);
672 fjx0 = _mm256_add_ps(fjx0,tx);
673 fjy0 = _mm256_add_ps(fjy0,ty);
674 fjz0 = _mm256_add_ps(fjz0,tz);
678 /**************************
679 * CALCULATE INTERACTIONS *
680 **************************/
682 if (gmx_mm256_any_lt(rsq30,rcutoff2))
685 r30 = _mm256_mul_ps(rsq30,rinv30);
686 r30 = _mm256_andnot_ps(dummy_mask,r30);
688 /* Compute parameters for interactions between i and j atoms */
689 qq30 = _mm256_mul_ps(iq3,jq0);
691 /* EWALD ELECTROSTATICS */
693 /* Analytical PME correction */
694 zeta2 = _mm256_mul_ps(beta2,rsq30);
695 rinv3 = _mm256_mul_ps(rinvsq30,rinv30);
696 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
697 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
698 felec = _mm256_mul_ps(qq30,felec);
699 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
700 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
701 velec = _mm256_sub_ps(rinv30,pmecorrV);
702 velec = _mm256_mul_ps(qq30,velec);
704 d = _mm256_sub_ps(r30,rswitch);
705 d = _mm256_max_ps(d,_mm256_setzero_ps());
706 d2 = _mm256_mul_ps(d,d);
707 sw = _mm256_add_ps(one,_mm256_mul_ps(d2,_mm256_mul_ps(d,_mm256_add_ps(swV3,_mm256_mul_ps(d,_mm256_add_ps(swV4,_mm256_mul_ps(d,swV5)))))));
709 dsw = _mm256_mul_ps(d2,_mm256_add_ps(swF2,_mm256_mul_ps(d,_mm256_add_ps(swF3,_mm256_mul_ps(d,swF4)))));
711 /* Evaluate switch function */
712 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
713 felec = _mm256_sub_ps( _mm256_mul_ps(felec,sw) , _mm256_mul_ps(rinv30,_mm256_mul_ps(velec,dsw)) );
714 velec = _mm256_mul_ps(velec,sw);
715 cutoff_mask = _mm256_cmp_ps(rsq30,rcutoff2,_CMP_LT_OQ);
717 /* Update potential sum for this i atom from the interaction with this j atom. */
718 velec = _mm256_and_ps(velec,cutoff_mask);
719 velec = _mm256_andnot_ps(dummy_mask,velec);
720 velecsum = _mm256_add_ps(velecsum,velec);
724 fscal = _mm256_and_ps(fscal,cutoff_mask);
726 fscal = _mm256_andnot_ps(dummy_mask,fscal);
728 /* Calculate temporary vectorial force */
729 tx = _mm256_mul_ps(fscal,dx30);
730 ty = _mm256_mul_ps(fscal,dy30);
731 tz = _mm256_mul_ps(fscal,dz30);
733 /* Update vectorial force */
734 fix3 = _mm256_add_ps(fix3,tx);
735 fiy3 = _mm256_add_ps(fiy3,ty);
736 fiz3 = _mm256_add_ps(fiz3,tz);
738 fjx0 = _mm256_add_ps(fjx0,tx);
739 fjy0 = _mm256_add_ps(fjy0,ty);
740 fjz0 = _mm256_add_ps(fjz0,tz);
744 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
745 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
746 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
747 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
748 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
749 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
750 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
751 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
753 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
755 /* Inner loop uses 330 flops */
758 /* End of innermost loop */
760 gmx_mm256_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
761 f+i_coord_offset+DIM,fshift+i_shift_offset);
764 /* Update potential energies */
765 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
767 /* Increment number of inner iterations */
768 inneriter += j_index_end - j_index_start;
770 /* Outer loop uses 19 flops */
773 /* Increment number of outer iterations */
776 /* Update outer/inner flops */
778 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4_VF,outeriter*19 + inneriter*330);
781 * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwNone_GeomW4P1_F_avx_256_single
782 * Electrostatics interaction: Ewald
783 * VdW interaction: None
784 * Geometry: Water4-Particle
785 * Calculate force/pot: Force
788 nb_kernel_ElecEwSw_VdwNone_GeomW4P1_F_avx_256_single
789 (t_nblist * gmx_restrict nlist,
790 rvec * gmx_restrict xx,
791 rvec * gmx_restrict ff,
792 t_forcerec * gmx_restrict fr,
793 t_mdatoms * gmx_restrict mdatoms,
794 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
795 t_nrnb * gmx_restrict nrnb)
797 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
798 * just 0 for non-waters.
799 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
800 * jnr indices corresponding to data put in the four positions in the SIMD register.
802 int i_shift_offset,i_coord_offset,outeriter,inneriter;
803 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
804 int jnrA,jnrB,jnrC,jnrD;
805 int jnrE,jnrF,jnrG,jnrH;
806 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
807 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
808 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
809 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
810 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
812 real *shiftvec,*fshift,*x,*f;
813 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
815 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
816 real * vdwioffsetptr1;
817 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
818 real * vdwioffsetptr2;
819 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
820 real * vdwioffsetptr3;
821 __m256 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
822 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
823 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
824 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
825 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
826 __m256 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
827 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
830 __m128i ewitab_lo,ewitab_hi;
831 __m256 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
832 __m256 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
834 __m256 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
835 real rswitch_scalar,d_scalar;
836 __m256 dummy_mask,cutoff_mask;
837 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
838 __m256 one = _mm256_set1_ps(1.0);
839 __m256 two = _mm256_set1_ps(2.0);
845 jindex = nlist->jindex;
847 shiftidx = nlist->shift;
849 shiftvec = fr->shift_vec[0];
850 fshift = fr->fshift[0];
851 facel = _mm256_set1_ps(fr->epsfac);
852 charge = mdatoms->chargeA;
854 sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
855 beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
856 beta2 = _mm256_mul_ps(beta,beta);
857 beta3 = _mm256_mul_ps(beta,beta2);
859 ewtab = fr->ic->tabq_coul_FDV0;
860 ewtabscale = _mm256_set1_ps(fr->ic->tabq_scale);
861 ewtabhalfspace = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
863 /* Setup water-specific parameters */
864 inr = nlist->iinr[0];
865 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
866 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
867 iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
869 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
870 rcutoff_scalar = fr->rcoulomb;
871 rcutoff = _mm256_set1_ps(rcutoff_scalar);
872 rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
874 rswitch_scalar = fr->rcoulomb_switch;
875 rswitch = _mm256_set1_ps(rswitch_scalar);
876 /* Setup switch parameters */
877 d_scalar = rcutoff_scalar-rswitch_scalar;
878 d = _mm256_set1_ps(d_scalar);
879 swV3 = _mm256_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
880 swV4 = _mm256_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
881 swV5 = _mm256_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
882 swF2 = _mm256_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
883 swF3 = _mm256_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
884 swF4 = _mm256_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
886 /* Avoid stupid compiler warnings */
887 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
900 for(iidx=0;iidx<4*DIM;iidx++)
905 /* Start outer loop over neighborlists */
906 for(iidx=0; iidx<nri; iidx++)
908 /* Load shift vector for this list */
909 i_shift_offset = DIM*shiftidx[iidx];
911 /* Load limits for loop over neighbors */
912 j_index_start = jindex[iidx];
913 j_index_end = jindex[iidx+1];
915 /* Get outer coordinate index */
917 i_coord_offset = DIM*inr;
919 /* Load i particle coords and add shift vector */
920 gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
921 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
923 fix1 = _mm256_setzero_ps();
924 fiy1 = _mm256_setzero_ps();
925 fiz1 = _mm256_setzero_ps();
926 fix2 = _mm256_setzero_ps();
927 fiy2 = _mm256_setzero_ps();
928 fiz2 = _mm256_setzero_ps();
929 fix3 = _mm256_setzero_ps();
930 fiy3 = _mm256_setzero_ps();
931 fiz3 = _mm256_setzero_ps();
933 /* Start inner kernel loop */
934 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
937 /* Get j neighbor index, and coordinate index */
946 j_coord_offsetA = DIM*jnrA;
947 j_coord_offsetB = DIM*jnrB;
948 j_coord_offsetC = DIM*jnrC;
949 j_coord_offsetD = DIM*jnrD;
950 j_coord_offsetE = DIM*jnrE;
951 j_coord_offsetF = DIM*jnrF;
952 j_coord_offsetG = DIM*jnrG;
953 j_coord_offsetH = DIM*jnrH;
955 /* load j atom coordinates */
956 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
957 x+j_coord_offsetC,x+j_coord_offsetD,
958 x+j_coord_offsetE,x+j_coord_offsetF,
959 x+j_coord_offsetG,x+j_coord_offsetH,
962 /* Calculate displacement vector */
963 dx10 = _mm256_sub_ps(ix1,jx0);
964 dy10 = _mm256_sub_ps(iy1,jy0);
965 dz10 = _mm256_sub_ps(iz1,jz0);
966 dx20 = _mm256_sub_ps(ix2,jx0);
967 dy20 = _mm256_sub_ps(iy2,jy0);
968 dz20 = _mm256_sub_ps(iz2,jz0);
969 dx30 = _mm256_sub_ps(ix3,jx0);
970 dy30 = _mm256_sub_ps(iy3,jy0);
971 dz30 = _mm256_sub_ps(iz3,jz0);
973 /* Calculate squared distance and things based on it */
974 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
975 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
976 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
978 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
979 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
980 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
982 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
983 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
984 rinvsq30 = _mm256_mul_ps(rinv30,rinv30);
986 /* Load parameters for j particles */
987 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
988 charge+jnrC+0,charge+jnrD+0,
989 charge+jnrE+0,charge+jnrF+0,
990 charge+jnrG+0,charge+jnrH+0);
992 fjx0 = _mm256_setzero_ps();
993 fjy0 = _mm256_setzero_ps();
994 fjz0 = _mm256_setzero_ps();
996 /**************************
997 * CALCULATE INTERACTIONS *
998 **************************/
1000 if (gmx_mm256_any_lt(rsq10,rcutoff2))
1003 r10 = _mm256_mul_ps(rsq10,rinv10);
1005 /* Compute parameters for interactions between i and j atoms */
1006 qq10 = _mm256_mul_ps(iq1,jq0);
1008 /* EWALD ELECTROSTATICS */
1010 /* Analytical PME correction */
1011 zeta2 = _mm256_mul_ps(beta2,rsq10);
1012 rinv3 = _mm256_mul_ps(rinvsq10,rinv10);
1013 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1014 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1015 felec = _mm256_mul_ps(qq10,felec);
1016 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
1017 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
1018 velec = _mm256_sub_ps(rinv10,pmecorrV);
1019 velec = _mm256_mul_ps(qq10,velec);
1021 d = _mm256_sub_ps(r10,rswitch);
1022 d = _mm256_max_ps(d,_mm256_setzero_ps());
1023 d2 = _mm256_mul_ps(d,d);
1024 sw = _mm256_add_ps(one,_mm256_mul_ps(d2,_mm256_mul_ps(d,_mm256_add_ps(swV3,_mm256_mul_ps(d,_mm256_add_ps(swV4,_mm256_mul_ps(d,swV5)))))));
1026 dsw = _mm256_mul_ps(d2,_mm256_add_ps(swF2,_mm256_mul_ps(d,_mm256_add_ps(swF3,_mm256_mul_ps(d,swF4)))));
1028 /* Evaluate switch function */
1029 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1030 felec = _mm256_sub_ps( _mm256_mul_ps(felec,sw) , _mm256_mul_ps(rinv10,_mm256_mul_ps(velec,dsw)) );
1031 cutoff_mask = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
1035 fscal = _mm256_and_ps(fscal,cutoff_mask);
1037 /* Calculate temporary vectorial force */
1038 tx = _mm256_mul_ps(fscal,dx10);
1039 ty = _mm256_mul_ps(fscal,dy10);
1040 tz = _mm256_mul_ps(fscal,dz10);
1042 /* Update vectorial force */
1043 fix1 = _mm256_add_ps(fix1,tx);
1044 fiy1 = _mm256_add_ps(fiy1,ty);
1045 fiz1 = _mm256_add_ps(fiz1,tz);
1047 fjx0 = _mm256_add_ps(fjx0,tx);
1048 fjy0 = _mm256_add_ps(fjy0,ty);
1049 fjz0 = _mm256_add_ps(fjz0,tz);
1053 /**************************
1054 * CALCULATE INTERACTIONS *
1055 **************************/
1057 if (gmx_mm256_any_lt(rsq20,rcutoff2))
1060 r20 = _mm256_mul_ps(rsq20,rinv20);
1062 /* Compute parameters for interactions between i and j atoms */
1063 qq20 = _mm256_mul_ps(iq2,jq0);
1065 /* EWALD ELECTROSTATICS */
1067 /* Analytical PME correction */
1068 zeta2 = _mm256_mul_ps(beta2,rsq20);
1069 rinv3 = _mm256_mul_ps(rinvsq20,rinv20);
1070 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1071 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1072 felec = _mm256_mul_ps(qq20,felec);
1073 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
1074 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
1075 velec = _mm256_sub_ps(rinv20,pmecorrV);
1076 velec = _mm256_mul_ps(qq20,velec);
1078 d = _mm256_sub_ps(r20,rswitch);
1079 d = _mm256_max_ps(d,_mm256_setzero_ps());
1080 d2 = _mm256_mul_ps(d,d);
1081 sw = _mm256_add_ps(one,_mm256_mul_ps(d2,_mm256_mul_ps(d,_mm256_add_ps(swV3,_mm256_mul_ps(d,_mm256_add_ps(swV4,_mm256_mul_ps(d,swV5)))))));
1083 dsw = _mm256_mul_ps(d2,_mm256_add_ps(swF2,_mm256_mul_ps(d,_mm256_add_ps(swF3,_mm256_mul_ps(d,swF4)))));
1085 /* Evaluate switch function */
1086 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1087 felec = _mm256_sub_ps( _mm256_mul_ps(felec,sw) , _mm256_mul_ps(rinv20,_mm256_mul_ps(velec,dsw)) );
1088 cutoff_mask = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
1092 fscal = _mm256_and_ps(fscal,cutoff_mask);
1094 /* Calculate temporary vectorial force */
1095 tx = _mm256_mul_ps(fscal,dx20);
1096 ty = _mm256_mul_ps(fscal,dy20);
1097 tz = _mm256_mul_ps(fscal,dz20);
1099 /* Update vectorial force */
1100 fix2 = _mm256_add_ps(fix2,tx);
1101 fiy2 = _mm256_add_ps(fiy2,ty);
1102 fiz2 = _mm256_add_ps(fiz2,tz);
1104 fjx0 = _mm256_add_ps(fjx0,tx);
1105 fjy0 = _mm256_add_ps(fjy0,ty);
1106 fjz0 = _mm256_add_ps(fjz0,tz);
1110 /**************************
1111 * CALCULATE INTERACTIONS *
1112 **************************/
1114 if (gmx_mm256_any_lt(rsq30,rcutoff2))
1117 r30 = _mm256_mul_ps(rsq30,rinv30);
1119 /* Compute parameters for interactions between i and j atoms */
1120 qq30 = _mm256_mul_ps(iq3,jq0);
1122 /* EWALD ELECTROSTATICS */
1124 /* Analytical PME correction */
1125 zeta2 = _mm256_mul_ps(beta2,rsq30);
1126 rinv3 = _mm256_mul_ps(rinvsq30,rinv30);
1127 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1128 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1129 felec = _mm256_mul_ps(qq30,felec);
1130 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
1131 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
1132 velec = _mm256_sub_ps(rinv30,pmecorrV);
1133 velec = _mm256_mul_ps(qq30,velec);
1135 d = _mm256_sub_ps(r30,rswitch);
1136 d = _mm256_max_ps(d,_mm256_setzero_ps());
1137 d2 = _mm256_mul_ps(d,d);
1138 sw = _mm256_add_ps(one,_mm256_mul_ps(d2,_mm256_mul_ps(d,_mm256_add_ps(swV3,_mm256_mul_ps(d,_mm256_add_ps(swV4,_mm256_mul_ps(d,swV5)))))));
1140 dsw = _mm256_mul_ps(d2,_mm256_add_ps(swF2,_mm256_mul_ps(d,_mm256_add_ps(swF3,_mm256_mul_ps(d,swF4)))));
1142 /* Evaluate switch function */
1143 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1144 felec = _mm256_sub_ps( _mm256_mul_ps(felec,sw) , _mm256_mul_ps(rinv30,_mm256_mul_ps(velec,dsw)) );
1145 cutoff_mask = _mm256_cmp_ps(rsq30,rcutoff2,_CMP_LT_OQ);
1149 fscal = _mm256_and_ps(fscal,cutoff_mask);
1151 /* Calculate temporary vectorial force */
1152 tx = _mm256_mul_ps(fscal,dx30);
1153 ty = _mm256_mul_ps(fscal,dy30);
1154 tz = _mm256_mul_ps(fscal,dz30);
1156 /* Update vectorial force */
1157 fix3 = _mm256_add_ps(fix3,tx);
1158 fiy3 = _mm256_add_ps(fiy3,ty);
1159 fiz3 = _mm256_add_ps(fiz3,tz);
1161 fjx0 = _mm256_add_ps(fjx0,tx);
1162 fjy0 = _mm256_add_ps(fjy0,ty);
1163 fjz0 = _mm256_add_ps(fjz0,tz);
1167 fjptrA = f+j_coord_offsetA;
1168 fjptrB = f+j_coord_offsetB;
1169 fjptrC = f+j_coord_offsetC;
1170 fjptrD = f+j_coord_offsetD;
1171 fjptrE = f+j_coord_offsetE;
1172 fjptrF = f+j_coord_offsetF;
1173 fjptrG = f+j_coord_offsetG;
1174 fjptrH = f+j_coord_offsetH;
1176 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1178 /* Inner loop uses 318 flops */
1181 if(jidx<j_index_end)
1184 /* Get j neighbor index, and coordinate index */
1185 jnrlistA = jjnr[jidx];
1186 jnrlistB = jjnr[jidx+1];
1187 jnrlistC = jjnr[jidx+2];
1188 jnrlistD = jjnr[jidx+3];
1189 jnrlistE = jjnr[jidx+4];
1190 jnrlistF = jjnr[jidx+5];
1191 jnrlistG = jjnr[jidx+6];
1192 jnrlistH = jjnr[jidx+7];
1193 /* Sign of each element will be negative for non-real atoms.
1194 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1195 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1197 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
1198 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
1200 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1201 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1202 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1203 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1204 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
1205 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
1206 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
1207 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
1208 j_coord_offsetA = DIM*jnrA;
1209 j_coord_offsetB = DIM*jnrB;
1210 j_coord_offsetC = DIM*jnrC;
1211 j_coord_offsetD = DIM*jnrD;
1212 j_coord_offsetE = DIM*jnrE;
1213 j_coord_offsetF = DIM*jnrF;
1214 j_coord_offsetG = DIM*jnrG;
1215 j_coord_offsetH = DIM*jnrH;
1217 /* load j atom coordinates */
1218 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1219 x+j_coord_offsetC,x+j_coord_offsetD,
1220 x+j_coord_offsetE,x+j_coord_offsetF,
1221 x+j_coord_offsetG,x+j_coord_offsetH,
1224 /* Calculate displacement vector */
1225 dx10 = _mm256_sub_ps(ix1,jx0);
1226 dy10 = _mm256_sub_ps(iy1,jy0);
1227 dz10 = _mm256_sub_ps(iz1,jz0);
1228 dx20 = _mm256_sub_ps(ix2,jx0);
1229 dy20 = _mm256_sub_ps(iy2,jy0);
1230 dz20 = _mm256_sub_ps(iz2,jz0);
1231 dx30 = _mm256_sub_ps(ix3,jx0);
1232 dy30 = _mm256_sub_ps(iy3,jy0);
1233 dz30 = _mm256_sub_ps(iz3,jz0);
1235 /* Calculate squared distance and things based on it */
1236 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
1237 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
1238 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
1240 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
1241 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
1242 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
1244 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
1245 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
1246 rinvsq30 = _mm256_mul_ps(rinv30,rinv30);
1248 /* Load parameters for j particles */
1249 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1250 charge+jnrC+0,charge+jnrD+0,
1251 charge+jnrE+0,charge+jnrF+0,
1252 charge+jnrG+0,charge+jnrH+0);
1254 fjx0 = _mm256_setzero_ps();
1255 fjy0 = _mm256_setzero_ps();
1256 fjz0 = _mm256_setzero_ps();
1258 /**************************
1259 * CALCULATE INTERACTIONS *
1260 **************************/
1262 if (gmx_mm256_any_lt(rsq10,rcutoff2))
1265 r10 = _mm256_mul_ps(rsq10,rinv10);
1266 r10 = _mm256_andnot_ps(dummy_mask,r10);
1268 /* Compute parameters for interactions between i and j atoms */
1269 qq10 = _mm256_mul_ps(iq1,jq0);
1271 /* EWALD ELECTROSTATICS */
1273 /* Analytical PME correction */
1274 zeta2 = _mm256_mul_ps(beta2,rsq10);
1275 rinv3 = _mm256_mul_ps(rinvsq10,rinv10);
1276 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1277 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1278 felec = _mm256_mul_ps(qq10,felec);
1279 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
1280 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
1281 velec = _mm256_sub_ps(rinv10,pmecorrV);
1282 velec = _mm256_mul_ps(qq10,velec);
1284 d = _mm256_sub_ps(r10,rswitch);
1285 d = _mm256_max_ps(d,_mm256_setzero_ps());
1286 d2 = _mm256_mul_ps(d,d);
1287 sw = _mm256_add_ps(one,_mm256_mul_ps(d2,_mm256_mul_ps(d,_mm256_add_ps(swV3,_mm256_mul_ps(d,_mm256_add_ps(swV4,_mm256_mul_ps(d,swV5)))))));
1289 dsw = _mm256_mul_ps(d2,_mm256_add_ps(swF2,_mm256_mul_ps(d,_mm256_add_ps(swF3,_mm256_mul_ps(d,swF4)))));
1291 /* Evaluate switch function */
1292 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1293 felec = _mm256_sub_ps( _mm256_mul_ps(felec,sw) , _mm256_mul_ps(rinv10,_mm256_mul_ps(velec,dsw)) );
1294 cutoff_mask = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
1298 fscal = _mm256_and_ps(fscal,cutoff_mask);
1300 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1302 /* Calculate temporary vectorial force */
1303 tx = _mm256_mul_ps(fscal,dx10);
1304 ty = _mm256_mul_ps(fscal,dy10);
1305 tz = _mm256_mul_ps(fscal,dz10);
1307 /* Update vectorial force */
1308 fix1 = _mm256_add_ps(fix1,tx);
1309 fiy1 = _mm256_add_ps(fiy1,ty);
1310 fiz1 = _mm256_add_ps(fiz1,tz);
1312 fjx0 = _mm256_add_ps(fjx0,tx);
1313 fjy0 = _mm256_add_ps(fjy0,ty);
1314 fjz0 = _mm256_add_ps(fjz0,tz);
1318 /**************************
1319 * CALCULATE INTERACTIONS *
1320 **************************/
1322 if (gmx_mm256_any_lt(rsq20,rcutoff2))
1325 r20 = _mm256_mul_ps(rsq20,rinv20);
1326 r20 = _mm256_andnot_ps(dummy_mask,r20);
1328 /* Compute parameters for interactions between i and j atoms */
1329 qq20 = _mm256_mul_ps(iq2,jq0);
1331 /* EWALD ELECTROSTATICS */
1333 /* Analytical PME correction */
1334 zeta2 = _mm256_mul_ps(beta2,rsq20);
1335 rinv3 = _mm256_mul_ps(rinvsq20,rinv20);
1336 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1337 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1338 felec = _mm256_mul_ps(qq20,felec);
1339 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
1340 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
1341 velec = _mm256_sub_ps(rinv20,pmecorrV);
1342 velec = _mm256_mul_ps(qq20,velec);
1344 d = _mm256_sub_ps(r20,rswitch);
1345 d = _mm256_max_ps(d,_mm256_setzero_ps());
1346 d2 = _mm256_mul_ps(d,d);
1347 sw = _mm256_add_ps(one,_mm256_mul_ps(d2,_mm256_mul_ps(d,_mm256_add_ps(swV3,_mm256_mul_ps(d,_mm256_add_ps(swV4,_mm256_mul_ps(d,swV5)))))));
1349 dsw = _mm256_mul_ps(d2,_mm256_add_ps(swF2,_mm256_mul_ps(d,_mm256_add_ps(swF3,_mm256_mul_ps(d,swF4)))));
1351 /* Evaluate switch function */
1352 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1353 felec = _mm256_sub_ps( _mm256_mul_ps(felec,sw) , _mm256_mul_ps(rinv20,_mm256_mul_ps(velec,dsw)) );
1354 cutoff_mask = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
1358 fscal = _mm256_and_ps(fscal,cutoff_mask);
1360 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1362 /* Calculate temporary vectorial force */
1363 tx = _mm256_mul_ps(fscal,dx20);
1364 ty = _mm256_mul_ps(fscal,dy20);
1365 tz = _mm256_mul_ps(fscal,dz20);
1367 /* Update vectorial force */
1368 fix2 = _mm256_add_ps(fix2,tx);
1369 fiy2 = _mm256_add_ps(fiy2,ty);
1370 fiz2 = _mm256_add_ps(fiz2,tz);
1372 fjx0 = _mm256_add_ps(fjx0,tx);
1373 fjy0 = _mm256_add_ps(fjy0,ty);
1374 fjz0 = _mm256_add_ps(fjz0,tz);
1378 /**************************
1379 * CALCULATE INTERACTIONS *
1380 **************************/
1382 if (gmx_mm256_any_lt(rsq30,rcutoff2))
1385 r30 = _mm256_mul_ps(rsq30,rinv30);
1386 r30 = _mm256_andnot_ps(dummy_mask,r30);
1388 /* Compute parameters for interactions between i and j atoms */
1389 qq30 = _mm256_mul_ps(iq3,jq0);
1391 /* EWALD ELECTROSTATICS */
1393 /* Analytical PME correction */
1394 zeta2 = _mm256_mul_ps(beta2,rsq30);
1395 rinv3 = _mm256_mul_ps(rinvsq30,rinv30);
1396 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1397 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1398 felec = _mm256_mul_ps(qq30,felec);
1399 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
1400 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
1401 velec = _mm256_sub_ps(rinv30,pmecorrV);
1402 velec = _mm256_mul_ps(qq30,velec);
1404 d = _mm256_sub_ps(r30,rswitch);
1405 d = _mm256_max_ps(d,_mm256_setzero_ps());
1406 d2 = _mm256_mul_ps(d,d);
1407 sw = _mm256_add_ps(one,_mm256_mul_ps(d2,_mm256_mul_ps(d,_mm256_add_ps(swV3,_mm256_mul_ps(d,_mm256_add_ps(swV4,_mm256_mul_ps(d,swV5)))))));
1409 dsw = _mm256_mul_ps(d2,_mm256_add_ps(swF2,_mm256_mul_ps(d,_mm256_add_ps(swF3,_mm256_mul_ps(d,swF4)))));
1411 /* Evaluate switch function */
1412 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1413 felec = _mm256_sub_ps( _mm256_mul_ps(felec,sw) , _mm256_mul_ps(rinv30,_mm256_mul_ps(velec,dsw)) );
1414 cutoff_mask = _mm256_cmp_ps(rsq30,rcutoff2,_CMP_LT_OQ);
1418 fscal = _mm256_and_ps(fscal,cutoff_mask);
1420 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1422 /* Calculate temporary vectorial force */
1423 tx = _mm256_mul_ps(fscal,dx30);
1424 ty = _mm256_mul_ps(fscal,dy30);
1425 tz = _mm256_mul_ps(fscal,dz30);
1427 /* Update vectorial force */
1428 fix3 = _mm256_add_ps(fix3,tx);
1429 fiy3 = _mm256_add_ps(fiy3,ty);
1430 fiz3 = _mm256_add_ps(fiz3,tz);
1432 fjx0 = _mm256_add_ps(fjx0,tx);
1433 fjy0 = _mm256_add_ps(fjy0,ty);
1434 fjz0 = _mm256_add_ps(fjz0,tz);
1438 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1439 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1440 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1441 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1442 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1443 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1444 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1445 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1447 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1449 /* Inner loop uses 321 flops */
1452 /* End of innermost loop */
1454 gmx_mm256_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1455 f+i_coord_offset+DIM,fshift+i_shift_offset);
1457 /* Increment number of inner iterations */
1458 inneriter += j_index_end - j_index_start;
1460 /* Outer loop uses 18 flops */
1463 /* Increment number of outer iterations */
1466 /* Update outer/inner flops */
1468 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4_F,outeriter*18 + inneriter*321);