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36 * Note: this file was generated by the GROMACS avx_256_single kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
49 #include "gromacs/simd/math_x86_avx_256_single.h"
50 #include "kernelutil_x86_avx_256_single.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwNone_GeomW4P1_VF_avx_256_single
54 * Electrostatics interaction: Ewald
55 * VdW interaction: None
56 * Geometry: Water4-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecEwSw_VdwNone_GeomW4P1_VF_avx_256_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,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight 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 jnrE,jnrF,jnrG,jnrH;
78 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
79 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
80 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
81 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
82 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
84 real *shiftvec,*fshift,*x,*f;
85 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
87 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
88 real * vdwioffsetptr1;
89 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
90 real * vdwioffsetptr2;
91 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
92 real * vdwioffsetptr3;
93 __m256 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
94 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
95 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
96 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
97 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
98 __m256 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
99 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
102 __m128i ewitab_lo,ewitab_hi;
103 __m256 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
104 __m256 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
106 __m256 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
107 real rswitch_scalar,d_scalar;
108 __m256 dummy_mask,cutoff_mask;
109 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
110 __m256 one = _mm256_set1_ps(1.0);
111 __m256 two = _mm256_set1_ps(2.0);
117 jindex = nlist->jindex;
119 shiftidx = nlist->shift;
121 shiftvec = fr->shift_vec[0];
122 fshift = fr->fshift[0];
123 facel = _mm256_set1_ps(fr->epsfac);
124 charge = mdatoms->chargeA;
126 sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
127 beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
128 beta2 = _mm256_mul_ps(beta,beta);
129 beta3 = _mm256_mul_ps(beta,beta2);
131 ewtab = fr->ic->tabq_coul_FDV0;
132 ewtabscale = _mm256_set1_ps(fr->ic->tabq_scale);
133 ewtabhalfspace = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
135 /* Setup water-specific parameters */
136 inr = nlist->iinr[0];
137 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
138 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
139 iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
141 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
142 rcutoff_scalar = fr->rcoulomb;
143 rcutoff = _mm256_set1_ps(rcutoff_scalar);
144 rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
146 rswitch_scalar = fr->rcoulomb_switch;
147 rswitch = _mm256_set1_ps(rswitch_scalar);
148 /* Setup switch parameters */
149 d_scalar = rcutoff_scalar-rswitch_scalar;
150 d = _mm256_set1_ps(d_scalar);
151 swV3 = _mm256_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
152 swV4 = _mm256_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
153 swV5 = _mm256_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
154 swF2 = _mm256_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
155 swF3 = _mm256_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
156 swF4 = _mm256_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
158 /* Avoid stupid compiler warnings */
159 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
172 for(iidx=0;iidx<4*DIM;iidx++)
177 /* Start outer loop over neighborlists */
178 for(iidx=0; iidx<nri; iidx++)
180 /* Load shift vector for this list */
181 i_shift_offset = DIM*shiftidx[iidx];
183 /* Load limits for loop over neighbors */
184 j_index_start = jindex[iidx];
185 j_index_end = jindex[iidx+1];
187 /* Get outer coordinate index */
189 i_coord_offset = DIM*inr;
191 /* Load i particle coords and add shift vector */
192 gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
193 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
195 fix1 = _mm256_setzero_ps();
196 fiy1 = _mm256_setzero_ps();
197 fiz1 = _mm256_setzero_ps();
198 fix2 = _mm256_setzero_ps();
199 fiy2 = _mm256_setzero_ps();
200 fiz2 = _mm256_setzero_ps();
201 fix3 = _mm256_setzero_ps();
202 fiy3 = _mm256_setzero_ps();
203 fiz3 = _mm256_setzero_ps();
205 /* Reset potential sums */
206 velecsum = _mm256_setzero_ps();
208 /* Start inner kernel loop */
209 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
212 /* Get j neighbor index, and coordinate index */
221 j_coord_offsetA = DIM*jnrA;
222 j_coord_offsetB = DIM*jnrB;
223 j_coord_offsetC = DIM*jnrC;
224 j_coord_offsetD = DIM*jnrD;
225 j_coord_offsetE = DIM*jnrE;
226 j_coord_offsetF = DIM*jnrF;
227 j_coord_offsetG = DIM*jnrG;
228 j_coord_offsetH = DIM*jnrH;
230 /* load j atom coordinates */
231 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
232 x+j_coord_offsetC,x+j_coord_offsetD,
233 x+j_coord_offsetE,x+j_coord_offsetF,
234 x+j_coord_offsetG,x+j_coord_offsetH,
237 /* Calculate displacement vector */
238 dx10 = _mm256_sub_ps(ix1,jx0);
239 dy10 = _mm256_sub_ps(iy1,jy0);
240 dz10 = _mm256_sub_ps(iz1,jz0);
241 dx20 = _mm256_sub_ps(ix2,jx0);
242 dy20 = _mm256_sub_ps(iy2,jy0);
243 dz20 = _mm256_sub_ps(iz2,jz0);
244 dx30 = _mm256_sub_ps(ix3,jx0);
245 dy30 = _mm256_sub_ps(iy3,jy0);
246 dz30 = _mm256_sub_ps(iz3,jz0);
248 /* Calculate squared distance and things based on it */
249 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
250 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
251 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
253 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
254 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
255 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
257 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
258 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
259 rinvsq30 = _mm256_mul_ps(rinv30,rinv30);
261 /* Load parameters for j particles */
262 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
263 charge+jnrC+0,charge+jnrD+0,
264 charge+jnrE+0,charge+jnrF+0,
265 charge+jnrG+0,charge+jnrH+0);
267 fjx0 = _mm256_setzero_ps();
268 fjy0 = _mm256_setzero_ps();
269 fjz0 = _mm256_setzero_ps();
271 /**************************
272 * CALCULATE INTERACTIONS *
273 **************************/
275 if (gmx_mm256_any_lt(rsq10,rcutoff2))
278 r10 = _mm256_mul_ps(rsq10,rinv10);
280 /* Compute parameters for interactions between i and j atoms */
281 qq10 = _mm256_mul_ps(iq1,jq0);
283 /* EWALD ELECTROSTATICS */
285 /* Analytical PME correction */
286 zeta2 = _mm256_mul_ps(beta2,rsq10);
287 rinv3 = _mm256_mul_ps(rinvsq10,rinv10);
288 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
289 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
290 felec = _mm256_mul_ps(qq10,felec);
291 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
292 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
293 velec = _mm256_sub_ps(rinv10,pmecorrV);
294 velec = _mm256_mul_ps(qq10,velec);
296 d = _mm256_sub_ps(r10,rswitch);
297 d = _mm256_max_ps(d,_mm256_setzero_ps());
298 d2 = _mm256_mul_ps(d,d);
299 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)))))));
301 dsw = _mm256_mul_ps(d2,_mm256_add_ps(swF2,_mm256_mul_ps(d,_mm256_add_ps(swF3,_mm256_mul_ps(d,swF4)))));
303 /* Evaluate switch function */
304 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
305 felec = _mm256_sub_ps( _mm256_mul_ps(felec,sw) , _mm256_mul_ps(rinv10,_mm256_mul_ps(velec,dsw)) );
306 velec = _mm256_mul_ps(velec,sw);
307 cutoff_mask = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
309 /* Update potential sum for this i atom from the interaction with this j atom. */
310 velec = _mm256_and_ps(velec,cutoff_mask);
311 velecsum = _mm256_add_ps(velecsum,velec);
315 fscal = _mm256_and_ps(fscal,cutoff_mask);
317 /* Calculate temporary vectorial force */
318 tx = _mm256_mul_ps(fscal,dx10);
319 ty = _mm256_mul_ps(fscal,dy10);
320 tz = _mm256_mul_ps(fscal,dz10);
322 /* Update vectorial force */
323 fix1 = _mm256_add_ps(fix1,tx);
324 fiy1 = _mm256_add_ps(fiy1,ty);
325 fiz1 = _mm256_add_ps(fiz1,tz);
327 fjx0 = _mm256_add_ps(fjx0,tx);
328 fjy0 = _mm256_add_ps(fjy0,ty);
329 fjz0 = _mm256_add_ps(fjz0,tz);
333 /**************************
334 * CALCULATE INTERACTIONS *
335 **************************/
337 if (gmx_mm256_any_lt(rsq20,rcutoff2))
340 r20 = _mm256_mul_ps(rsq20,rinv20);
342 /* Compute parameters for interactions between i and j atoms */
343 qq20 = _mm256_mul_ps(iq2,jq0);
345 /* EWALD ELECTROSTATICS */
347 /* Analytical PME correction */
348 zeta2 = _mm256_mul_ps(beta2,rsq20);
349 rinv3 = _mm256_mul_ps(rinvsq20,rinv20);
350 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
351 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
352 felec = _mm256_mul_ps(qq20,felec);
353 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
354 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
355 velec = _mm256_sub_ps(rinv20,pmecorrV);
356 velec = _mm256_mul_ps(qq20,velec);
358 d = _mm256_sub_ps(r20,rswitch);
359 d = _mm256_max_ps(d,_mm256_setzero_ps());
360 d2 = _mm256_mul_ps(d,d);
361 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)))))));
363 dsw = _mm256_mul_ps(d2,_mm256_add_ps(swF2,_mm256_mul_ps(d,_mm256_add_ps(swF3,_mm256_mul_ps(d,swF4)))));
365 /* Evaluate switch function */
366 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
367 felec = _mm256_sub_ps( _mm256_mul_ps(felec,sw) , _mm256_mul_ps(rinv20,_mm256_mul_ps(velec,dsw)) );
368 velec = _mm256_mul_ps(velec,sw);
369 cutoff_mask = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
371 /* Update potential sum for this i atom from the interaction with this j atom. */
372 velec = _mm256_and_ps(velec,cutoff_mask);
373 velecsum = _mm256_add_ps(velecsum,velec);
377 fscal = _mm256_and_ps(fscal,cutoff_mask);
379 /* Calculate temporary vectorial force */
380 tx = _mm256_mul_ps(fscal,dx20);
381 ty = _mm256_mul_ps(fscal,dy20);
382 tz = _mm256_mul_ps(fscal,dz20);
384 /* Update vectorial force */
385 fix2 = _mm256_add_ps(fix2,tx);
386 fiy2 = _mm256_add_ps(fiy2,ty);
387 fiz2 = _mm256_add_ps(fiz2,tz);
389 fjx0 = _mm256_add_ps(fjx0,tx);
390 fjy0 = _mm256_add_ps(fjy0,ty);
391 fjz0 = _mm256_add_ps(fjz0,tz);
395 /**************************
396 * CALCULATE INTERACTIONS *
397 **************************/
399 if (gmx_mm256_any_lt(rsq30,rcutoff2))
402 r30 = _mm256_mul_ps(rsq30,rinv30);
404 /* Compute parameters for interactions between i and j atoms */
405 qq30 = _mm256_mul_ps(iq3,jq0);
407 /* EWALD ELECTROSTATICS */
409 /* Analytical PME correction */
410 zeta2 = _mm256_mul_ps(beta2,rsq30);
411 rinv3 = _mm256_mul_ps(rinvsq30,rinv30);
412 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
413 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
414 felec = _mm256_mul_ps(qq30,felec);
415 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
416 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
417 velec = _mm256_sub_ps(rinv30,pmecorrV);
418 velec = _mm256_mul_ps(qq30,velec);
420 d = _mm256_sub_ps(r30,rswitch);
421 d = _mm256_max_ps(d,_mm256_setzero_ps());
422 d2 = _mm256_mul_ps(d,d);
423 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)))))));
425 dsw = _mm256_mul_ps(d2,_mm256_add_ps(swF2,_mm256_mul_ps(d,_mm256_add_ps(swF3,_mm256_mul_ps(d,swF4)))));
427 /* Evaluate switch function */
428 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
429 felec = _mm256_sub_ps( _mm256_mul_ps(felec,sw) , _mm256_mul_ps(rinv30,_mm256_mul_ps(velec,dsw)) );
430 velec = _mm256_mul_ps(velec,sw);
431 cutoff_mask = _mm256_cmp_ps(rsq30,rcutoff2,_CMP_LT_OQ);
433 /* Update potential sum for this i atom from the interaction with this j atom. */
434 velec = _mm256_and_ps(velec,cutoff_mask);
435 velecsum = _mm256_add_ps(velecsum,velec);
439 fscal = _mm256_and_ps(fscal,cutoff_mask);
441 /* Calculate temporary vectorial force */
442 tx = _mm256_mul_ps(fscal,dx30);
443 ty = _mm256_mul_ps(fscal,dy30);
444 tz = _mm256_mul_ps(fscal,dz30);
446 /* Update vectorial force */
447 fix3 = _mm256_add_ps(fix3,tx);
448 fiy3 = _mm256_add_ps(fiy3,ty);
449 fiz3 = _mm256_add_ps(fiz3,tz);
451 fjx0 = _mm256_add_ps(fjx0,tx);
452 fjy0 = _mm256_add_ps(fjy0,ty);
453 fjz0 = _mm256_add_ps(fjz0,tz);
457 fjptrA = f+j_coord_offsetA;
458 fjptrB = f+j_coord_offsetB;
459 fjptrC = f+j_coord_offsetC;
460 fjptrD = f+j_coord_offsetD;
461 fjptrE = f+j_coord_offsetE;
462 fjptrF = f+j_coord_offsetF;
463 fjptrG = f+j_coord_offsetG;
464 fjptrH = f+j_coord_offsetH;
466 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
468 /* Inner loop uses 327 flops */
474 /* Get j neighbor index, and coordinate index */
475 jnrlistA = jjnr[jidx];
476 jnrlistB = jjnr[jidx+1];
477 jnrlistC = jjnr[jidx+2];
478 jnrlistD = jjnr[jidx+3];
479 jnrlistE = jjnr[jidx+4];
480 jnrlistF = jjnr[jidx+5];
481 jnrlistG = jjnr[jidx+6];
482 jnrlistH = jjnr[jidx+7];
483 /* Sign of each element will be negative for non-real atoms.
484 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
485 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
487 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
488 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
490 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
491 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
492 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
493 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
494 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
495 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
496 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
497 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
498 j_coord_offsetA = DIM*jnrA;
499 j_coord_offsetB = DIM*jnrB;
500 j_coord_offsetC = DIM*jnrC;
501 j_coord_offsetD = DIM*jnrD;
502 j_coord_offsetE = DIM*jnrE;
503 j_coord_offsetF = DIM*jnrF;
504 j_coord_offsetG = DIM*jnrG;
505 j_coord_offsetH = DIM*jnrH;
507 /* load j atom coordinates */
508 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
509 x+j_coord_offsetC,x+j_coord_offsetD,
510 x+j_coord_offsetE,x+j_coord_offsetF,
511 x+j_coord_offsetG,x+j_coord_offsetH,
514 /* Calculate displacement vector */
515 dx10 = _mm256_sub_ps(ix1,jx0);
516 dy10 = _mm256_sub_ps(iy1,jy0);
517 dz10 = _mm256_sub_ps(iz1,jz0);
518 dx20 = _mm256_sub_ps(ix2,jx0);
519 dy20 = _mm256_sub_ps(iy2,jy0);
520 dz20 = _mm256_sub_ps(iz2,jz0);
521 dx30 = _mm256_sub_ps(ix3,jx0);
522 dy30 = _mm256_sub_ps(iy3,jy0);
523 dz30 = _mm256_sub_ps(iz3,jz0);
525 /* Calculate squared distance and things based on it */
526 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
527 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
528 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
530 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
531 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
532 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
534 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
535 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
536 rinvsq30 = _mm256_mul_ps(rinv30,rinv30);
538 /* Load parameters for j particles */
539 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
540 charge+jnrC+0,charge+jnrD+0,
541 charge+jnrE+0,charge+jnrF+0,
542 charge+jnrG+0,charge+jnrH+0);
544 fjx0 = _mm256_setzero_ps();
545 fjy0 = _mm256_setzero_ps();
546 fjz0 = _mm256_setzero_ps();
548 /**************************
549 * CALCULATE INTERACTIONS *
550 **************************/
552 if (gmx_mm256_any_lt(rsq10,rcutoff2))
555 r10 = _mm256_mul_ps(rsq10,rinv10);
556 r10 = _mm256_andnot_ps(dummy_mask,r10);
558 /* Compute parameters for interactions between i and j atoms */
559 qq10 = _mm256_mul_ps(iq1,jq0);
561 /* EWALD ELECTROSTATICS */
563 /* Analytical PME correction */
564 zeta2 = _mm256_mul_ps(beta2,rsq10);
565 rinv3 = _mm256_mul_ps(rinvsq10,rinv10);
566 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
567 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
568 felec = _mm256_mul_ps(qq10,felec);
569 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
570 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
571 velec = _mm256_sub_ps(rinv10,pmecorrV);
572 velec = _mm256_mul_ps(qq10,velec);
574 d = _mm256_sub_ps(r10,rswitch);
575 d = _mm256_max_ps(d,_mm256_setzero_ps());
576 d2 = _mm256_mul_ps(d,d);
577 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)))))));
579 dsw = _mm256_mul_ps(d2,_mm256_add_ps(swF2,_mm256_mul_ps(d,_mm256_add_ps(swF3,_mm256_mul_ps(d,swF4)))));
581 /* Evaluate switch function */
582 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
583 felec = _mm256_sub_ps( _mm256_mul_ps(felec,sw) , _mm256_mul_ps(rinv10,_mm256_mul_ps(velec,dsw)) );
584 velec = _mm256_mul_ps(velec,sw);
585 cutoff_mask = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
587 /* Update potential sum for this i atom from the interaction with this j atom. */
588 velec = _mm256_and_ps(velec,cutoff_mask);
589 velec = _mm256_andnot_ps(dummy_mask,velec);
590 velecsum = _mm256_add_ps(velecsum,velec);
594 fscal = _mm256_and_ps(fscal,cutoff_mask);
596 fscal = _mm256_andnot_ps(dummy_mask,fscal);
598 /* Calculate temporary vectorial force */
599 tx = _mm256_mul_ps(fscal,dx10);
600 ty = _mm256_mul_ps(fscal,dy10);
601 tz = _mm256_mul_ps(fscal,dz10);
603 /* Update vectorial force */
604 fix1 = _mm256_add_ps(fix1,tx);
605 fiy1 = _mm256_add_ps(fiy1,ty);
606 fiz1 = _mm256_add_ps(fiz1,tz);
608 fjx0 = _mm256_add_ps(fjx0,tx);
609 fjy0 = _mm256_add_ps(fjy0,ty);
610 fjz0 = _mm256_add_ps(fjz0,tz);
614 /**************************
615 * CALCULATE INTERACTIONS *
616 **************************/
618 if (gmx_mm256_any_lt(rsq20,rcutoff2))
621 r20 = _mm256_mul_ps(rsq20,rinv20);
622 r20 = _mm256_andnot_ps(dummy_mask,r20);
624 /* Compute parameters for interactions between i and j atoms */
625 qq20 = _mm256_mul_ps(iq2,jq0);
627 /* EWALD ELECTROSTATICS */
629 /* Analytical PME correction */
630 zeta2 = _mm256_mul_ps(beta2,rsq20);
631 rinv3 = _mm256_mul_ps(rinvsq20,rinv20);
632 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
633 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
634 felec = _mm256_mul_ps(qq20,felec);
635 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
636 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
637 velec = _mm256_sub_ps(rinv20,pmecorrV);
638 velec = _mm256_mul_ps(qq20,velec);
640 d = _mm256_sub_ps(r20,rswitch);
641 d = _mm256_max_ps(d,_mm256_setzero_ps());
642 d2 = _mm256_mul_ps(d,d);
643 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)))))));
645 dsw = _mm256_mul_ps(d2,_mm256_add_ps(swF2,_mm256_mul_ps(d,_mm256_add_ps(swF3,_mm256_mul_ps(d,swF4)))));
647 /* Evaluate switch function */
648 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
649 felec = _mm256_sub_ps( _mm256_mul_ps(felec,sw) , _mm256_mul_ps(rinv20,_mm256_mul_ps(velec,dsw)) );
650 velec = _mm256_mul_ps(velec,sw);
651 cutoff_mask = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
653 /* Update potential sum for this i atom from the interaction with this j atom. */
654 velec = _mm256_and_ps(velec,cutoff_mask);
655 velec = _mm256_andnot_ps(dummy_mask,velec);
656 velecsum = _mm256_add_ps(velecsum,velec);
660 fscal = _mm256_and_ps(fscal,cutoff_mask);
662 fscal = _mm256_andnot_ps(dummy_mask,fscal);
664 /* Calculate temporary vectorial force */
665 tx = _mm256_mul_ps(fscal,dx20);
666 ty = _mm256_mul_ps(fscal,dy20);
667 tz = _mm256_mul_ps(fscal,dz20);
669 /* Update vectorial force */
670 fix2 = _mm256_add_ps(fix2,tx);
671 fiy2 = _mm256_add_ps(fiy2,ty);
672 fiz2 = _mm256_add_ps(fiz2,tz);
674 fjx0 = _mm256_add_ps(fjx0,tx);
675 fjy0 = _mm256_add_ps(fjy0,ty);
676 fjz0 = _mm256_add_ps(fjz0,tz);
680 /**************************
681 * CALCULATE INTERACTIONS *
682 **************************/
684 if (gmx_mm256_any_lt(rsq30,rcutoff2))
687 r30 = _mm256_mul_ps(rsq30,rinv30);
688 r30 = _mm256_andnot_ps(dummy_mask,r30);
690 /* Compute parameters for interactions between i and j atoms */
691 qq30 = _mm256_mul_ps(iq3,jq0);
693 /* EWALD ELECTROSTATICS */
695 /* Analytical PME correction */
696 zeta2 = _mm256_mul_ps(beta2,rsq30);
697 rinv3 = _mm256_mul_ps(rinvsq30,rinv30);
698 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
699 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
700 felec = _mm256_mul_ps(qq30,felec);
701 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
702 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
703 velec = _mm256_sub_ps(rinv30,pmecorrV);
704 velec = _mm256_mul_ps(qq30,velec);
706 d = _mm256_sub_ps(r30,rswitch);
707 d = _mm256_max_ps(d,_mm256_setzero_ps());
708 d2 = _mm256_mul_ps(d,d);
709 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)))))));
711 dsw = _mm256_mul_ps(d2,_mm256_add_ps(swF2,_mm256_mul_ps(d,_mm256_add_ps(swF3,_mm256_mul_ps(d,swF4)))));
713 /* Evaluate switch function */
714 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
715 felec = _mm256_sub_ps( _mm256_mul_ps(felec,sw) , _mm256_mul_ps(rinv30,_mm256_mul_ps(velec,dsw)) );
716 velec = _mm256_mul_ps(velec,sw);
717 cutoff_mask = _mm256_cmp_ps(rsq30,rcutoff2,_CMP_LT_OQ);
719 /* Update potential sum for this i atom from the interaction with this j atom. */
720 velec = _mm256_and_ps(velec,cutoff_mask);
721 velec = _mm256_andnot_ps(dummy_mask,velec);
722 velecsum = _mm256_add_ps(velecsum,velec);
726 fscal = _mm256_and_ps(fscal,cutoff_mask);
728 fscal = _mm256_andnot_ps(dummy_mask,fscal);
730 /* Calculate temporary vectorial force */
731 tx = _mm256_mul_ps(fscal,dx30);
732 ty = _mm256_mul_ps(fscal,dy30);
733 tz = _mm256_mul_ps(fscal,dz30);
735 /* Update vectorial force */
736 fix3 = _mm256_add_ps(fix3,tx);
737 fiy3 = _mm256_add_ps(fiy3,ty);
738 fiz3 = _mm256_add_ps(fiz3,tz);
740 fjx0 = _mm256_add_ps(fjx0,tx);
741 fjy0 = _mm256_add_ps(fjy0,ty);
742 fjz0 = _mm256_add_ps(fjz0,tz);
746 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
747 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
748 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
749 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
750 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
751 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
752 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
753 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
755 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
757 /* Inner loop uses 330 flops */
760 /* End of innermost loop */
762 gmx_mm256_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
763 f+i_coord_offset+DIM,fshift+i_shift_offset);
766 /* Update potential energies */
767 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
769 /* Increment number of inner iterations */
770 inneriter += j_index_end - j_index_start;
772 /* Outer loop uses 19 flops */
775 /* Increment number of outer iterations */
778 /* Update outer/inner flops */
780 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4_VF,outeriter*19 + inneriter*330);
783 * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwNone_GeomW4P1_F_avx_256_single
784 * Electrostatics interaction: Ewald
785 * VdW interaction: None
786 * Geometry: Water4-Particle
787 * Calculate force/pot: Force
790 nb_kernel_ElecEwSw_VdwNone_GeomW4P1_F_avx_256_single
791 (t_nblist * gmx_restrict nlist,
792 rvec * gmx_restrict xx,
793 rvec * gmx_restrict ff,
794 t_forcerec * gmx_restrict fr,
795 t_mdatoms * gmx_restrict mdatoms,
796 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
797 t_nrnb * gmx_restrict nrnb)
799 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
800 * just 0 for non-waters.
801 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
802 * jnr indices corresponding to data put in the four positions in the SIMD register.
804 int i_shift_offset,i_coord_offset,outeriter,inneriter;
805 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
806 int jnrA,jnrB,jnrC,jnrD;
807 int jnrE,jnrF,jnrG,jnrH;
808 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
809 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
810 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
811 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
812 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
814 real *shiftvec,*fshift,*x,*f;
815 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
817 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
818 real * vdwioffsetptr1;
819 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
820 real * vdwioffsetptr2;
821 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
822 real * vdwioffsetptr3;
823 __m256 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
824 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
825 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
826 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
827 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
828 __m256 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
829 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
832 __m128i ewitab_lo,ewitab_hi;
833 __m256 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
834 __m256 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
836 __m256 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
837 real rswitch_scalar,d_scalar;
838 __m256 dummy_mask,cutoff_mask;
839 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
840 __m256 one = _mm256_set1_ps(1.0);
841 __m256 two = _mm256_set1_ps(2.0);
847 jindex = nlist->jindex;
849 shiftidx = nlist->shift;
851 shiftvec = fr->shift_vec[0];
852 fshift = fr->fshift[0];
853 facel = _mm256_set1_ps(fr->epsfac);
854 charge = mdatoms->chargeA;
856 sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
857 beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
858 beta2 = _mm256_mul_ps(beta,beta);
859 beta3 = _mm256_mul_ps(beta,beta2);
861 ewtab = fr->ic->tabq_coul_FDV0;
862 ewtabscale = _mm256_set1_ps(fr->ic->tabq_scale);
863 ewtabhalfspace = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
865 /* Setup water-specific parameters */
866 inr = nlist->iinr[0];
867 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
868 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
869 iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
871 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
872 rcutoff_scalar = fr->rcoulomb;
873 rcutoff = _mm256_set1_ps(rcutoff_scalar);
874 rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
876 rswitch_scalar = fr->rcoulomb_switch;
877 rswitch = _mm256_set1_ps(rswitch_scalar);
878 /* Setup switch parameters */
879 d_scalar = rcutoff_scalar-rswitch_scalar;
880 d = _mm256_set1_ps(d_scalar);
881 swV3 = _mm256_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
882 swV4 = _mm256_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
883 swV5 = _mm256_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
884 swF2 = _mm256_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
885 swF3 = _mm256_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
886 swF4 = _mm256_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
888 /* Avoid stupid compiler warnings */
889 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
902 for(iidx=0;iidx<4*DIM;iidx++)
907 /* Start outer loop over neighborlists */
908 for(iidx=0; iidx<nri; iidx++)
910 /* Load shift vector for this list */
911 i_shift_offset = DIM*shiftidx[iidx];
913 /* Load limits for loop over neighbors */
914 j_index_start = jindex[iidx];
915 j_index_end = jindex[iidx+1];
917 /* Get outer coordinate index */
919 i_coord_offset = DIM*inr;
921 /* Load i particle coords and add shift vector */
922 gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
923 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
925 fix1 = _mm256_setzero_ps();
926 fiy1 = _mm256_setzero_ps();
927 fiz1 = _mm256_setzero_ps();
928 fix2 = _mm256_setzero_ps();
929 fiy2 = _mm256_setzero_ps();
930 fiz2 = _mm256_setzero_ps();
931 fix3 = _mm256_setzero_ps();
932 fiy3 = _mm256_setzero_ps();
933 fiz3 = _mm256_setzero_ps();
935 /* Start inner kernel loop */
936 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
939 /* Get j neighbor index, and coordinate index */
948 j_coord_offsetA = DIM*jnrA;
949 j_coord_offsetB = DIM*jnrB;
950 j_coord_offsetC = DIM*jnrC;
951 j_coord_offsetD = DIM*jnrD;
952 j_coord_offsetE = DIM*jnrE;
953 j_coord_offsetF = DIM*jnrF;
954 j_coord_offsetG = DIM*jnrG;
955 j_coord_offsetH = DIM*jnrH;
957 /* load j atom coordinates */
958 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
959 x+j_coord_offsetC,x+j_coord_offsetD,
960 x+j_coord_offsetE,x+j_coord_offsetF,
961 x+j_coord_offsetG,x+j_coord_offsetH,
964 /* Calculate displacement vector */
965 dx10 = _mm256_sub_ps(ix1,jx0);
966 dy10 = _mm256_sub_ps(iy1,jy0);
967 dz10 = _mm256_sub_ps(iz1,jz0);
968 dx20 = _mm256_sub_ps(ix2,jx0);
969 dy20 = _mm256_sub_ps(iy2,jy0);
970 dz20 = _mm256_sub_ps(iz2,jz0);
971 dx30 = _mm256_sub_ps(ix3,jx0);
972 dy30 = _mm256_sub_ps(iy3,jy0);
973 dz30 = _mm256_sub_ps(iz3,jz0);
975 /* Calculate squared distance and things based on it */
976 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
977 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
978 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
980 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
981 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
982 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
984 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
985 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
986 rinvsq30 = _mm256_mul_ps(rinv30,rinv30);
988 /* Load parameters for j particles */
989 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
990 charge+jnrC+0,charge+jnrD+0,
991 charge+jnrE+0,charge+jnrF+0,
992 charge+jnrG+0,charge+jnrH+0);
994 fjx0 = _mm256_setzero_ps();
995 fjy0 = _mm256_setzero_ps();
996 fjz0 = _mm256_setzero_ps();
998 /**************************
999 * CALCULATE INTERACTIONS *
1000 **************************/
1002 if (gmx_mm256_any_lt(rsq10,rcutoff2))
1005 r10 = _mm256_mul_ps(rsq10,rinv10);
1007 /* Compute parameters for interactions between i and j atoms */
1008 qq10 = _mm256_mul_ps(iq1,jq0);
1010 /* EWALD ELECTROSTATICS */
1012 /* Analytical PME correction */
1013 zeta2 = _mm256_mul_ps(beta2,rsq10);
1014 rinv3 = _mm256_mul_ps(rinvsq10,rinv10);
1015 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1016 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1017 felec = _mm256_mul_ps(qq10,felec);
1018 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
1019 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
1020 velec = _mm256_sub_ps(rinv10,pmecorrV);
1021 velec = _mm256_mul_ps(qq10,velec);
1023 d = _mm256_sub_ps(r10,rswitch);
1024 d = _mm256_max_ps(d,_mm256_setzero_ps());
1025 d2 = _mm256_mul_ps(d,d);
1026 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)))))));
1028 dsw = _mm256_mul_ps(d2,_mm256_add_ps(swF2,_mm256_mul_ps(d,_mm256_add_ps(swF3,_mm256_mul_ps(d,swF4)))));
1030 /* Evaluate switch function */
1031 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1032 felec = _mm256_sub_ps( _mm256_mul_ps(felec,sw) , _mm256_mul_ps(rinv10,_mm256_mul_ps(velec,dsw)) );
1033 cutoff_mask = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
1037 fscal = _mm256_and_ps(fscal,cutoff_mask);
1039 /* Calculate temporary vectorial force */
1040 tx = _mm256_mul_ps(fscal,dx10);
1041 ty = _mm256_mul_ps(fscal,dy10);
1042 tz = _mm256_mul_ps(fscal,dz10);
1044 /* Update vectorial force */
1045 fix1 = _mm256_add_ps(fix1,tx);
1046 fiy1 = _mm256_add_ps(fiy1,ty);
1047 fiz1 = _mm256_add_ps(fiz1,tz);
1049 fjx0 = _mm256_add_ps(fjx0,tx);
1050 fjy0 = _mm256_add_ps(fjy0,ty);
1051 fjz0 = _mm256_add_ps(fjz0,tz);
1055 /**************************
1056 * CALCULATE INTERACTIONS *
1057 **************************/
1059 if (gmx_mm256_any_lt(rsq20,rcutoff2))
1062 r20 = _mm256_mul_ps(rsq20,rinv20);
1064 /* Compute parameters for interactions between i and j atoms */
1065 qq20 = _mm256_mul_ps(iq2,jq0);
1067 /* EWALD ELECTROSTATICS */
1069 /* Analytical PME correction */
1070 zeta2 = _mm256_mul_ps(beta2,rsq20);
1071 rinv3 = _mm256_mul_ps(rinvsq20,rinv20);
1072 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1073 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1074 felec = _mm256_mul_ps(qq20,felec);
1075 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
1076 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
1077 velec = _mm256_sub_ps(rinv20,pmecorrV);
1078 velec = _mm256_mul_ps(qq20,velec);
1080 d = _mm256_sub_ps(r20,rswitch);
1081 d = _mm256_max_ps(d,_mm256_setzero_ps());
1082 d2 = _mm256_mul_ps(d,d);
1083 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)))))));
1085 dsw = _mm256_mul_ps(d2,_mm256_add_ps(swF2,_mm256_mul_ps(d,_mm256_add_ps(swF3,_mm256_mul_ps(d,swF4)))));
1087 /* Evaluate switch function */
1088 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1089 felec = _mm256_sub_ps( _mm256_mul_ps(felec,sw) , _mm256_mul_ps(rinv20,_mm256_mul_ps(velec,dsw)) );
1090 cutoff_mask = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
1094 fscal = _mm256_and_ps(fscal,cutoff_mask);
1096 /* Calculate temporary vectorial force */
1097 tx = _mm256_mul_ps(fscal,dx20);
1098 ty = _mm256_mul_ps(fscal,dy20);
1099 tz = _mm256_mul_ps(fscal,dz20);
1101 /* Update vectorial force */
1102 fix2 = _mm256_add_ps(fix2,tx);
1103 fiy2 = _mm256_add_ps(fiy2,ty);
1104 fiz2 = _mm256_add_ps(fiz2,tz);
1106 fjx0 = _mm256_add_ps(fjx0,tx);
1107 fjy0 = _mm256_add_ps(fjy0,ty);
1108 fjz0 = _mm256_add_ps(fjz0,tz);
1112 /**************************
1113 * CALCULATE INTERACTIONS *
1114 **************************/
1116 if (gmx_mm256_any_lt(rsq30,rcutoff2))
1119 r30 = _mm256_mul_ps(rsq30,rinv30);
1121 /* Compute parameters for interactions between i and j atoms */
1122 qq30 = _mm256_mul_ps(iq3,jq0);
1124 /* EWALD ELECTROSTATICS */
1126 /* Analytical PME correction */
1127 zeta2 = _mm256_mul_ps(beta2,rsq30);
1128 rinv3 = _mm256_mul_ps(rinvsq30,rinv30);
1129 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1130 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1131 felec = _mm256_mul_ps(qq30,felec);
1132 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
1133 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
1134 velec = _mm256_sub_ps(rinv30,pmecorrV);
1135 velec = _mm256_mul_ps(qq30,velec);
1137 d = _mm256_sub_ps(r30,rswitch);
1138 d = _mm256_max_ps(d,_mm256_setzero_ps());
1139 d2 = _mm256_mul_ps(d,d);
1140 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)))))));
1142 dsw = _mm256_mul_ps(d2,_mm256_add_ps(swF2,_mm256_mul_ps(d,_mm256_add_ps(swF3,_mm256_mul_ps(d,swF4)))));
1144 /* Evaluate switch function */
1145 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1146 felec = _mm256_sub_ps( _mm256_mul_ps(felec,sw) , _mm256_mul_ps(rinv30,_mm256_mul_ps(velec,dsw)) );
1147 cutoff_mask = _mm256_cmp_ps(rsq30,rcutoff2,_CMP_LT_OQ);
1151 fscal = _mm256_and_ps(fscal,cutoff_mask);
1153 /* Calculate temporary vectorial force */
1154 tx = _mm256_mul_ps(fscal,dx30);
1155 ty = _mm256_mul_ps(fscal,dy30);
1156 tz = _mm256_mul_ps(fscal,dz30);
1158 /* Update vectorial force */
1159 fix3 = _mm256_add_ps(fix3,tx);
1160 fiy3 = _mm256_add_ps(fiy3,ty);
1161 fiz3 = _mm256_add_ps(fiz3,tz);
1163 fjx0 = _mm256_add_ps(fjx0,tx);
1164 fjy0 = _mm256_add_ps(fjy0,ty);
1165 fjz0 = _mm256_add_ps(fjz0,tz);
1169 fjptrA = f+j_coord_offsetA;
1170 fjptrB = f+j_coord_offsetB;
1171 fjptrC = f+j_coord_offsetC;
1172 fjptrD = f+j_coord_offsetD;
1173 fjptrE = f+j_coord_offsetE;
1174 fjptrF = f+j_coord_offsetF;
1175 fjptrG = f+j_coord_offsetG;
1176 fjptrH = f+j_coord_offsetH;
1178 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1180 /* Inner loop uses 318 flops */
1183 if(jidx<j_index_end)
1186 /* Get j neighbor index, and coordinate index */
1187 jnrlistA = jjnr[jidx];
1188 jnrlistB = jjnr[jidx+1];
1189 jnrlistC = jjnr[jidx+2];
1190 jnrlistD = jjnr[jidx+3];
1191 jnrlistE = jjnr[jidx+4];
1192 jnrlistF = jjnr[jidx+5];
1193 jnrlistG = jjnr[jidx+6];
1194 jnrlistH = jjnr[jidx+7];
1195 /* Sign of each element will be negative for non-real atoms.
1196 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1197 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1199 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
1200 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
1202 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1203 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1204 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1205 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1206 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
1207 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
1208 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
1209 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
1210 j_coord_offsetA = DIM*jnrA;
1211 j_coord_offsetB = DIM*jnrB;
1212 j_coord_offsetC = DIM*jnrC;
1213 j_coord_offsetD = DIM*jnrD;
1214 j_coord_offsetE = DIM*jnrE;
1215 j_coord_offsetF = DIM*jnrF;
1216 j_coord_offsetG = DIM*jnrG;
1217 j_coord_offsetH = DIM*jnrH;
1219 /* load j atom coordinates */
1220 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1221 x+j_coord_offsetC,x+j_coord_offsetD,
1222 x+j_coord_offsetE,x+j_coord_offsetF,
1223 x+j_coord_offsetG,x+j_coord_offsetH,
1226 /* Calculate displacement vector */
1227 dx10 = _mm256_sub_ps(ix1,jx0);
1228 dy10 = _mm256_sub_ps(iy1,jy0);
1229 dz10 = _mm256_sub_ps(iz1,jz0);
1230 dx20 = _mm256_sub_ps(ix2,jx0);
1231 dy20 = _mm256_sub_ps(iy2,jy0);
1232 dz20 = _mm256_sub_ps(iz2,jz0);
1233 dx30 = _mm256_sub_ps(ix3,jx0);
1234 dy30 = _mm256_sub_ps(iy3,jy0);
1235 dz30 = _mm256_sub_ps(iz3,jz0);
1237 /* Calculate squared distance and things based on it */
1238 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
1239 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
1240 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
1242 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
1243 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
1244 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
1246 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
1247 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
1248 rinvsq30 = _mm256_mul_ps(rinv30,rinv30);
1250 /* Load parameters for j particles */
1251 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1252 charge+jnrC+0,charge+jnrD+0,
1253 charge+jnrE+0,charge+jnrF+0,
1254 charge+jnrG+0,charge+jnrH+0);
1256 fjx0 = _mm256_setzero_ps();
1257 fjy0 = _mm256_setzero_ps();
1258 fjz0 = _mm256_setzero_ps();
1260 /**************************
1261 * CALCULATE INTERACTIONS *
1262 **************************/
1264 if (gmx_mm256_any_lt(rsq10,rcutoff2))
1267 r10 = _mm256_mul_ps(rsq10,rinv10);
1268 r10 = _mm256_andnot_ps(dummy_mask,r10);
1270 /* Compute parameters for interactions between i and j atoms */
1271 qq10 = _mm256_mul_ps(iq1,jq0);
1273 /* EWALD ELECTROSTATICS */
1275 /* Analytical PME correction */
1276 zeta2 = _mm256_mul_ps(beta2,rsq10);
1277 rinv3 = _mm256_mul_ps(rinvsq10,rinv10);
1278 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1279 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1280 felec = _mm256_mul_ps(qq10,felec);
1281 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
1282 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
1283 velec = _mm256_sub_ps(rinv10,pmecorrV);
1284 velec = _mm256_mul_ps(qq10,velec);
1286 d = _mm256_sub_ps(r10,rswitch);
1287 d = _mm256_max_ps(d,_mm256_setzero_ps());
1288 d2 = _mm256_mul_ps(d,d);
1289 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)))))));
1291 dsw = _mm256_mul_ps(d2,_mm256_add_ps(swF2,_mm256_mul_ps(d,_mm256_add_ps(swF3,_mm256_mul_ps(d,swF4)))));
1293 /* Evaluate switch function */
1294 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1295 felec = _mm256_sub_ps( _mm256_mul_ps(felec,sw) , _mm256_mul_ps(rinv10,_mm256_mul_ps(velec,dsw)) );
1296 cutoff_mask = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
1300 fscal = _mm256_and_ps(fscal,cutoff_mask);
1302 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1304 /* Calculate temporary vectorial force */
1305 tx = _mm256_mul_ps(fscal,dx10);
1306 ty = _mm256_mul_ps(fscal,dy10);
1307 tz = _mm256_mul_ps(fscal,dz10);
1309 /* Update vectorial force */
1310 fix1 = _mm256_add_ps(fix1,tx);
1311 fiy1 = _mm256_add_ps(fiy1,ty);
1312 fiz1 = _mm256_add_ps(fiz1,tz);
1314 fjx0 = _mm256_add_ps(fjx0,tx);
1315 fjy0 = _mm256_add_ps(fjy0,ty);
1316 fjz0 = _mm256_add_ps(fjz0,tz);
1320 /**************************
1321 * CALCULATE INTERACTIONS *
1322 **************************/
1324 if (gmx_mm256_any_lt(rsq20,rcutoff2))
1327 r20 = _mm256_mul_ps(rsq20,rinv20);
1328 r20 = _mm256_andnot_ps(dummy_mask,r20);
1330 /* Compute parameters for interactions between i and j atoms */
1331 qq20 = _mm256_mul_ps(iq2,jq0);
1333 /* EWALD ELECTROSTATICS */
1335 /* Analytical PME correction */
1336 zeta2 = _mm256_mul_ps(beta2,rsq20);
1337 rinv3 = _mm256_mul_ps(rinvsq20,rinv20);
1338 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1339 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1340 felec = _mm256_mul_ps(qq20,felec);
1341 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
1342 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
1343 velec = _mm256_sub_ps(rinv20,pmecorrV);
1344 velec = _mm256_mul_ps(qq20,velec);
1346 d = _mm256_sub_ps(r20,rswitch);
1347 d = _mm256_max_ps(d,_mm256_setzero_ps());
1348 d2 = _mm256_mul_ps(d,d);
1349 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)))))));
1351 dsw = _mm256_mul_ps(d2,_mm256_add_ps(swF2,_mm256_mul_ps(d,_mm256_add_ps(swF3,_mm256_mul_ps(d,swF4)))));
1353 /* Evaluate switch function */
1354 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1355 felec = _mm256_sub_ps( _mm256_mul_ps(felec,sw) , _mm256_mul_ps(rinv20,_mm256_mul_ps(velec,dsw)) );
1356 cutoff_mask = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
1360 fscal = _mm256_and_ps(fscal,cutoff_mask);
1362 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1364 /* Calculate temporary vectorial force */
1365 tx = _mm256_mul_ps(fscal,dx20);
1366 ty = _mm256_mul_ps(fscal,dy20);
1367 tz = _mm256_mul_ps(fscal,dz20);
1369 /* Update vectorial force */
1370 fix2 = _mm256_add_ps(fix2,tx);
1371 fiy2 = _mm256_add_ps(fiy2,ty);
1372 fiz2 = _mm256_add_ps(fiz2,tz);
1374 fjx0 = _mm256_add_ps(fjx0,tx);
1375 fjy0 = _mm256_add_ps(fjy0,ty);
1376 fjz0 = _mm256_add_ps(fjz0,tz);
1380 /**************************
1381 * CALCULATE INTERACTIONS *
1382 **************************/
1384 if (gmx_mm256_any_lt(rsq30,rcutoff2))
1387 r30 = _mm256_mul_ps(rsq30,rinv30);
1388 r30 = _mm256_andnot_ps(dummy_mask,r30);
1390 /* Compute parameters for interactions between i and j atoms */
1391 qq30 = _mm256_mul_ps(iq3,jq0);
1393 /* EWALD ELECTROSTATICS */
1395 /* Analytical PME correction */
1396 zeta2 = _mm256_mul_ps(beta2,rsq30);
1397 rinv3 = _mm256_mul_ps(rinvsq30,rinv30);
1398 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1399 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1400 felec = _mm256_mul_ps(qq30,felec);
1401 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
1402 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
1403 velec = _mm256_sub_ps(rinv30,pmecorrV);
1404 velec = _mm256_mul_ps(qq30,velec);
1406 d = _mm256_sub_ps(r30,rswitch);
1407 d = _mm256_max_ps(d,_mm256_setzero_ps());
1408 d2 = _mm256_mul_ps(d,d);
1409 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)))))));
1411 dsw = _mm256_mul_ps(d2,_mm256_add_ps(swF2,_mm256_mul_ps(d,_mm256_add_ps(swF3,_mm256_mul_ps(d,swF4)))));
1413 /* Evaluate switch function */
1414 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1415 felec = _mm256_sub_ps( _mm256_mul_ps(felec,sw) , _mm256_mul_ps(rinv30,_mm256_mul_ps(velec,dsw)) );
1416 cutoff_mask = _mm256_cmp_ps(rsq30,rcutoff2,_CMP_LT_OQ);
1420 fscal = _mm256_and_ps(fscal,cutoff_mask);
1422 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1424 /* Calculate temporary vectorial force */
1425 tx = _mm256_mul_ps(fscal,dx30);
1426 ty = _mm256_mul_ps(fscal,dy30);
1427 tz = _mm256_mul_ps(fscal,dz30);
1429 /* Update vectorial force */
1430 fix3 = _mm256_add_ps(fix3,tx);
1431 fiy3 = _mm256_add_ps(fiy3,ty);
1432 fiz3 = _mm256_add_ps(fiz3,tz);
1434 fjx0 = _mm256_add_ps(fjx0,tx);
1435 fjy0 = _mm256_add_ps(fjy0,ty);
1436 fjz0 = _mm256_add_ps(fjz0,tz);
1440 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1441 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1442 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1443 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1444 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1445 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1446 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1447 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1449 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1451 /* Inner loop uses 321 flops */
1454 /* End of innermost loop */
1456 gmx_mm256_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1457 f+i_coord_offset+DIM,fshift+i_shift_offset);
1459 /* Increment number of inner iterations */
1460 inneriter += j_index_end - j_index_start;
1462 /* Outer loop uses 18 flops */
1465 /* Increment number of outer iterations */
1468 /* Update outer/inner flops */
1470 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4_F,outeriter*18 + inneriter*321);