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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_ElecEwSh_VdwNone_GeomW4W4_VF_avx_256_single
52 * Electrostatics interaction: Ewald
53 * VdW interaction: None
54 * Geometry: Water4-Water4
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecEwSh_VdwNone_GeomW4W4_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 vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D,vdwjidx1E,vdwjidx1F,vdwjidx1G,vdwjidx1H;
93 __m256 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
94 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D,vdwjidx2E,vdwjidx2F,vdwjidx2G,vdwjidx2H;
95 __m256 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
96 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D,vdwjidx3E,vdwjidx3F,vdwjidx3G,vdwjidx3H;
97 __m256 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
98 __m256 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
99 __m256 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
100 __m256 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
101 __m256 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
102 __m256 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
103 __m256 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
104 __m256 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
105 __m256 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
106 __m256 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
107 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
110 __m128i ewitab_lo,ewitab_hi;
111 __m256 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
112 __m256 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
114 __m256 dummy_mask,cutoff_mask;
115 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
116 __m256 one = _mm256_set1_ps(1.0);
117 __m256 two = _mm256_set1_ps(2.0);
123 jindex = nlist->jindex;
125 shiftidx = nlist->shift;
127 shiftvec = fr->shift_vec[0];
128 fshift = fr->fshift[0];
129 facel = _mm256_set1_ps(fr->epsfac);
130 charge = mdatoms->chargeA;
132 sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
133 beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
134 beta2 = _mm256_mul_ps(beta,beta);
135 beta3 = _mm256_mul_ps(beta,beta2);
137 ewtab = fr->ic->tabq_coul_FDV0;
138 ewtabscale = _mm256_set1_ps(fr->ic->tabq_scale);
139 ewtabhalfspace = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
141 /* Setup water-specific parameters */
142 inr = nlist->iinr[0];
143 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
144 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
145 iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
147 jq1 = _mm256_set1_ps(charge[inr+1]);
148 jq2 = _mm256_set1_ps(charge[inr+2]);
149 jq3 = _mm256_set1_ps(charge[inr+3]);
150 qq11 = _mm256_mul_ps(iq1,jq1);
151 qq12 = _mm256_mul_ps(iq1,jq2);
152 qq13 = _mm256_mul_ps(iq1,jq3);
153 qq21 = _mm256_mul_ps(iq2,jq1);
154 qq22 = _mm256_mul_ps(iq2,jq2);
155 qq23 = _mm256_mul_ps(iq2,jq3);
156 qq31 = _mm256_mul_ps(iq3,jq1);
157 qq32 = _mm256_mul_ps(iq3,jq2);
158 qq33 = _mm256_mul_ps(iq3,jq3);
160 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
161 rcutoff_scalar = fr->rcoulomb;
162 rcutoff = _mm256_set1_ps(rcutoff_scalar);
163 rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
165 /* Avoid stupid compiler warnings */
166 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
179 for(iidx=0;iidx<4*DIM;iidx++)
184 /* Start outer loop over neighborlists */
185 for(iidx=0; iidx<nri; iidx++)
187 /* Load shift vector for this list */
188 i_shift_offset = DIM*shiftidx[iidx];
190 /* Load limits for loop over neighbors */
191 j_index_start = jindex[iidx];
192 j_index_end = jindex[iidx+1];
194 /* Get outer coordinate index */
196 i_coord_offset = DIM*inr;
198 /* Load i particle coords and add shift vector */
199 gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
200 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
202 fix1 = _mm256_setzero_ps();
203 fiy1 = _mm256_setzero_ps();
204 fiz1 = _mm256_setzero_ps();
205 fix2 = _mm256_setzero_ps();
206 fiy2 = _mm256_setzero_ps();
207 fiz2 = _mm256_setzero_ps();
208 fix3 = _mm256_setzero_ps();
209 fiy3 = _mm256_setzero_ps();
210 fiz3 = _mm256_setzero_ps();
212 /* Reset potential sums */
213 velecsum = _mm256_setzero_ps();
215 /* Start inner kernel loop */
216 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
219 /* Get j neighbor index, and coordinate index */
228 j_coord_offsetA = DIM*jnrA;
229 j_coord_offsetB = DIM*jnrB;
230 j_coord_offsetC = DIM*jnrC;
231 j_coord_offsetD = DIM*jnrD;
232 j_coord_offsetE = DIM*jnrE;
233 j_coord_offsetF = DIM*jnrF;
234 j_coord_offsetG = DIM*jnrG;
235 j_coord_offsetH = DIM*jnrH;
237 /* load j atom coordinates */
238 gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
239 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
240 x+j_coord_offsetE+DIM,x+j_coord_offsetF+DIM,
241 x+j_coord_offsetG+DIM,x+j_coord_offsetH+DIM,
242 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
244 /* Calculate displacement vector */
245 dx11 = _mm256_sub_ps(ix1,jx1);
246 dy11 = _mm256_sub_ps(iy1,jy1);
247 dz11 = _mm256_sub_ps(iz1,jz1);
248 dx12 = _mm256_sub_ps(ix1,jx2);
249 dy12 = _mm256_sub_ps(iy1,jy2);
250 dz12 = _mm256_sub_ps(iz1,jz2);
251 dx13 = _mm256_sub_ps(ix1,jx3);
252 dy13 = _mm256_sub_ps(iy1,jy3);
253 dz13 = _mm256_sub_ps(iz1,jz3);
254 dx21 = _mm256_sub_ps(ix2,jx1);
255 dy21 = _mm256_sub_ps(iy2,jy1);
256 dz21 = _mm256_sub_ps(iz2,jz1);
257 dx22 = _mm256_sub_ps(ix2,jx2);
258 dy22 = _mm256_sub_ps(iy2,jy2);
259 dz22 = _mm256_sub_ps(iz2,jz2);
260 dx23 = _mm256_sub_ps(ix2,jx3);
261 dy23 = _mm256_sub_ps(iy2,jy3);
262 dz23 = _mm256_sub_ps(iz2,jz3);
263 dx31 = _mm256_sub_ps(ix3,jx1);
264 dy31 = _mm256_sub_ps(iy3,jy1);
265 dz31 = _mm256_sub_ps(iz3,jz1);
266 dx32 = _mm256_sub_ps(ix3,jx2);
267 dy32 = _mm256_sub_ps(iy3,jy2);
268 dz32 = _mm256_sub_ps(iz3,jz2);
269 dx33 = _mm256_sub_ps(ix3,jx3);
270 dy33 = _mm256_sub_ps(iy3,jy3);
271 dz33 = _mm256_sub_ps(iz3,jz3);
273 /* Calculate squared distance and things based on it */
274 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
275 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
276 rsq13 = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
277 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
278 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
279 rsq23 = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
280 rsq31 = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
281 rsq32 = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
282 rsq33 = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
284 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
285 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
286 rinv13 = gmx_mm256_invsqrt_ps(rsq13);
287 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
288 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
289 rinv23 = gmx_mm256_invsqrt_ps(rsq23);
290 rinv31 = gmx_mm256_invsqrt_ps(rsq31);
291 rinv32 = gmx_mm256_invsqrt_ps(rsq32);
292 rinv33 = gmx_mm256_invsqrt_ps(rsq33);
294 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
295 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
296 rinvsq13 = _mm256_mul_ps(rinv13,rinv13);
297 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
298 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
299 rinvsq23 = _mm256_mul_ps(rinv23,rinv23);
300 rinvsq31 = _mm256_mul_ps(rinv31,rinv31);
301 rinvsq32 = _mm256_mul_ps(rinv32,rinv32);
302 rinvsq33 = _mm256_mul_ps(rinv33,rinv33);
304 fjx1 = _mm256_setzero_ps();
305 fjy1 = _mm256_setzero_ps();
306 fjz1 = _mm256_setzero_ps();
307 fjx2 = _mm256_setzero_ps();
308 fjy2 = _mm256_setzero_ps();
309 fjz2 = _mm256_setzero_ps();
310 fjx3 = _mm256_setzero_ps();
311 fjy3 = _mm256_setzero_ps();
312 fjz3 = _mm256_setzero_ps();
314 /**************************
315 * CALCULATE INTERACTIONS *
316 **************************/
318 if (gmx_mm256_any_lt(rsq11,rcutoff2))
321 r11 = _mm256_mul_ps(rsq11,rinv11);
323 /* EWALD ELECTROSTATICS */
325 /* Analytical PME correction */
326 zeta2 = _mm256_mul_ps(beta2,rsq11);
327 rinv3 = _mm256_mul_ps(rinvsq11,rinv11);
328 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
329 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
330 felec = _mm256_mul_ps(qq11,felec);
331 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
332 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
333 velec = _mm256_sub_ps(_mm256_sub_ps(rinv11,sh_ewald),pmecorrV);
334 velec = _mm256_mul_ps(qq11,velec);
336 cutoff_mask = _mm256_cmp_ps(rsq11,rcutoff2,_CMP_LT_OQ);
338 /* Update potential sum for this i atom from the interaction with this j atom. */
339 velec = _mm256_and_ps(velec,cutoff_mask);
340 velecsum = _mm256_add_ps(velecsum,velec);
344 fscal = _mm256_and_ps(fscal,cutoff_mask);
346 /* Calculate temporary vectorial force */
347 tx = _mm256_mul_ps(fscal,dx11);
348 ty = _mm256_mul_ps(fscal,dy11);
349 tz = _mm256_mul_ps(fscal,dz11);
351 /* Update vectorial force */
352 fix1 = _mm256_add_ps(fix1,tx);
353 fiy1 = _mm256_add_ps(fiy1,ty);
354 fiz1 = _mm256_add_ps(fiz1,tz);
356 fjx1 = _mm256_add_ps(fjx1,tx);
357 fjy1 = _mm256_add_ps(fjy1,ty);
358 fjz1 = _mm256_add_ps(fjz1,tz);
362 /**************************
363 * CALCULATE INTERACTIONS *
364 **************************/
366 if (gmx_mm256_any_lt(rsq12,rcutoff2))
369 r12 = _mm256_mul_ps(rsq12,rinv12);
371 /* EWALD ELECTROSTATICS */
373 /* Analytical PME correction */
374 zeta2 = _mm256_mul_ps(beta2,rsq12);
375 rinv3 = _mm256_mul_ps(rinvsq12,rinv12);
376 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
377 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
378 felec = _mm256_mul_ps(qq12,felec);
379 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
380 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
381 velec = _mm256_sub_ps(_mm256_sub_ps(rinv12,sh_ewald),pmecorrV);
382 velec = _mm256_mul_ps(qq12,velec);
384 cutoff_mask = _mm256_cmp_ps(rsq12,rcutoff2,_CMP_LT_OQ);
386 /* Update potential sum for this i atom from the interaction with this j atom. */
387 velec = _mm256_and_ps(velec,cutoff_mask);
388 velecsum = _mm256_add_ps(velecsum,velec);
392 fscal = _mm256_and_ps(fscal,cutoff_mask);
394 /* Calculate temporary vectorial force */
395 tx = _mm256_mul_ps(fscal,dx12);
396 ty = _mm256_mul_ps(fscal,dy12);
397 tz = _mm256_mul_ps(fscal,dz12);
399 /* Update vectorial force */
400 fix1 = _mm256_add_ps(fix1,tx);
401 fiy1 = _mm256_add_ps(fiy1,ty);
402 fiz1 = _mm256_add_ps(fiz1,tz);
404 fjx2 = _mm256_add_ps(fjx2,tx);
405 fjy2 = _mm256_add_ps(fjy2,ty);
406 fjz2 = _mm256_add_ps(fjz2,tz);
410 /**************************
411 * CALCULATE INTERACTIONS *
412 **************************/
414 if (gmx_mm256_any_lt(rsq13,rcutoff2))
417 r13 = _mm256_mul_ps(rsq13,rinv13);
419 /* EWALD ELECTROSTATICS */
421 /* Analytical PME correction */
422 zeta2 = _mm256_mul_ps(beta2,rsq13);
423 rinv3 = _mm256_mul_ps(rinvsq13,rinv13);
424 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
425 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
426 felec = _mm256_mul_ps(qq13,felec);
427 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
428 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
429 velec = _mm256_sub_ps(_mm256_sub_ps(rinv13,sh_ewald),pmecorrV);
430 velec = _mm256_mul_ps(qq13,velec);
432 cutoff_mask = _mm256_cmp_ps(rsq13,rcutoff2,_CMP_LT_OQ);
434 /* Update potential sum for this i atom from the interaction with this j atom. */
435 velec = _mm256_and_ps(velec,cutoff_mask);
436 velecsum = _mm256_add_ps(velecsum,velec);
440 fscal = _mm256_and_ps(fscal,cutoff_mask);
442 /* Calculate temporary vectorial force */
443 tx = _mm256_mul_ps(fscal,dx13);
444 ty = _mm256_mul_ps(fscal,dy13);
445 tz = _mm256_mul_ps(fscal,dz13);
447 /* Update vectorial force */
448 fix1 = _mm256_add_ps(fix1,tx);
449 fiy1 = _mm256_add_ps(fiy1,ty);
450 fiz1 = _mm256_add_ps(fiz1,tz);
452 fjx3 = _mm256_add_ps(fjx3,tx);
453 fjy3 = _mm256_add_ps(fjy3,ty);
454 fjz3 = _mm256_add_ps(fjz3,tz);
458 /**************************
459 * CALCULATE INTERACTIONS *
460 **************************/
462 if (gmx_mm256_any_lt(rsq21,rcutoff2))
465 r21 = _mm256_mul_ps(rsq21,rinv21);
467 /* EWALD ELECTROSTATICS */
469 /* Analytical PME correction */
470 zeta2 = _mm256_mul_ps(beta2,rsq21);
471 rinv3 = _mm256_mul_ps(rinvsq21,rinv21);
472 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
473 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
474 felec = _mm256_mul_ps(qq21,felec);
475 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
476 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
477 velec = _mm256_sub_ps(_mm256_sub_ps(rinv21,sh_ewald),pmecorrV);
478 velec = _mm256_mul_ps(qq21,velec);
480 cutoff_mask = _mm256_cmp_ps(rsq21,rcutoff2,_CMP_LT_OQ);
482 /* Update potential sum for this i atom from the interaction with this j atom. */
483 velec = _mm256_and_ps(velec,cutoff_mask);
484 velecsum = _mm256_add_ps(velecsum,velec);
488 fscal = _mm256_and_ps(fscal,cutoff_mask);
490 /* Calculate temporary vectorial force */
491 tx = _mm256_mul_ps(fscal,dx21);
492 ty = _mm256_mul_ps(fscal,dy21);
493 tz = _mm256_mul_ps(fscal,dz21);
495 /* Update vectorial force */
496 fix2 = _mm256_add_ps(fix2,tx);
497 fiy2 = _mm256_add_ps(fiy2,ty);
498 fiz2 = _mm256_add_ps(fiz2,tz);
500 fjx1 = _mm256_add_ps(fjx1,tx);
501 fjy1 = _mm256_add_ps(fjy1,ty);
502 fjz1 = _mm256_add_ps(fjz1,tz);
506 /**************************
507 * CALCULATE INTERACTIONS *
508 **************************/
510 if (gmx_mm256_any_lt(rsq22,rcutoff2))
513 r22 = _mm256_mul_ps(rsq22,rinv22);
515 /* EWALD ELECTROSTATICS */
517 /* Analytical PME correction */
518 zeta2 = _mm256_mul_ps(beta2,rsq22);
519 rinv3 = _mm256_mul_ps(rinvsq22,rinv22);
520 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
521 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
522 felec = _mm256_mul_ps(qq22,felec);
523 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
524 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
525 velec = _mm256_sub_ps(_mm256_sub_ps(rinv22,sh_ewald),pmecorrV);
526 velec = _mm256_mul_ps(qq22,velec);
528 cutoff_mask = _mm256_cmp_ps(rsq22,rcutoff2,_CMP_LT_OQ);
530 /* Update potential sum for this i atom from the interaction with this j atom. */
531 velec = _mm256_and_ps(velec,cutoff_mask);
532 velecsum = _mm256_add_ps(velecsum,velec);
536 fscal = _mm256_and_ps(fscal,cutoff_mask);
538 /* Calculate temporary vectorial force */
539 tx = _mm256_mul_ps(fscal,dx22);
540 ty = _mm256_mul_ps(fscal,dy22);
541 tz = _mm256_mul_ps(fscal,dz22);
543 /* Update vectorial force */
544 fix2 = _mm256_add_ps(fix2,tx);
545 fiy2 = _mm256_add_ps(fiy2,ty);
546 fiz2 = _mm256_add_ps(fiz2,tz);
548 fjx2 = _mm256_add_ps(fjx2,tx);
549 fjy2 = _mm256_add_ps(fjy2,ty);
550 fjz2 = _mm256_add_ps(fjz2,tz);
554 /**************************
555 * CALCULATE INTERACTIONS *
556 **************************/
558 if (gmx_mm256_any_lt(rsq23,rcutoff2))
561 r23 = _mm256_mul_ps(rsq23,rinv23);
563 /* EWALD ELECTROSTATICS */
565 /* Analytical PME correction */
566 zeta2 = _mm256_mul_ps(beta2,rsq23);
567 rinv3 = _mm256_mul_ps(rinvsq23,rinv23);
568 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
569 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
570 felec = _mm256_mul_ps(qq23,felec);
571 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
572 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
573 velec = _mm256_sub_ps(_mm256_sub_ps(rinv23,sh_ewald),pmecorrV);
574 velec = _mm256_mul_ps(qq23,velec);
576 cutoff_mask = _mm256_cmp_ps(rsq23,rcutoff2,_CMP_LT_OQ);
578 /* Update potential sum for this i atom from the interaction with this j atom. */
579 velec = _mm256_and_ps(velec,cutoff_mask);
580 velecsum = _mm256_add_ps(velecsum,velec);
584 fscal = _mm256_and_ps(fscal,cutoff_mask);
586 /* Calculate temporary vectorial force */
587 tx = _mm256_mul_ps(fscal,dx23);
588 ty = _mm256_mul_ps(fscal,dy23);
589 tz = _mm256_mul_ps(fscal,dz23);
591 /* Update vectorial force */
592 fix2 = _mm256_add_ps(fix2,tx);
593 fiy2 = _mm256_add_ps(fiy2,ty);
594 fiz2 = _mm256_add_ps(fiz2,tz);
596 fjx3 = _mm256_add_ps(fjx3,tx);
597 fjy3 = _mm256_add_ps(fjy3,ty);
598 fjz3 = _mm256_add_ps(fjz3,tz);
602 /**************************
603 * CALCULATE INTERACTIONS *
604 **************************/
606 if (gmx_mm256_any_lt(rsq31,rcutoff2))
609 r31 = _mm256_mul_ps(rsq31,rinv31);
611 /* EWALD ELECTROSTATICS */
613 /* Analytical PME correction */
614 zeta2 = _mm256_mul_ps(beta2,rsq31);
615 rinv3 = _mm256_mul_ps(rinvsq31,rinv31);
616 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
617 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
618 felec = _mm256_mul_ps(qq31,felec);
619 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
620 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
621 velec = _mm256_sub_ps(_mm256_sub_ps(rinv31,sh_ewald),pmecorrV);
622 velec = _mm256_mul_ps(qq31,velec);
624 cutoff_mask = _mm256_cmp_ps(rsq31,rcutoff2,_CMP_LT_OQ);
626 /* Update potential sum for this i atom from the interaction with this j atom. */
627 velec = _mm256_and_ps(velec,cutoff_mask);
628 velecsum = _mm256_add_ps(velecsum,velec);
632 fscal = _mm256_and_ps(fscal,cutoff_mask);
634 /* Calculate temporary vectorial force */
635 tx = _mm256_mul_ps(fscal,dx31);
636 ty = _mm256_mul_ps(fscal,dy31);
637 tz = _mm256_mul_ps(fscal,dz31);
639 /* Update vectorial force */
640 fix3 = _mm256_add_ps(fix3,tx);
641 fiy3 = _mm256_add_ps(fiy3,ty);
642 fiz3 = _mm256_add_ps(fiz3,tz);
644 fjx1 = _mm256_add_ps(fjx1,tx);
645 fjy1 = _mm256_add_ps(fjy1,ty);
646 fjz1 = _mm256_add_ps(fjz1,tz);
650 /**************************
651 * CALCULATE INTERACTIONS *
652 **************************/
654 if (gmx_mm256_any_lt(rsq32,rcutoff2))
657 r32 = _mm256_mul_ps(rsq32,rinv32);
659 /* EWALD ELECTROSTATICS */
661 /* Analytical PME correction */
662 zeta2 = _mm256_mul_ps(beta2,rsq32);
663 rinv3 = _mm256_mul_ps(rinvsq32,rinv32);
664 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
665 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
666 felec = _mm256_mul_ps(qq32,felec);
667 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
668 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
669 velec = _mm256_sub_ps(_mm256_sub_ps(rinv32,sh_ewald),pmecorrV);
670 velec = _mm256_mul_ps(qq32,velec);
672 cutoff_mask = _mm256_cmp_ps(rsq32,rcutoff2,_CMP_LT_OQ);
674 /* Update potential sum for this i atom from the interaction with this j atom. */
675 velec = _mm256_and_ps(velec,cutoff_mask);
676 velecsum = _mm256_add_ps(velecsum,velec);
680 fscal = _mm256_and_ps(fscal,cutoff_mask);
682 /* Calculate temporary vectorial force */
683 tx = _mm256_mul_ps(fscal,dx32);
684 ty = _mm256_mul_ps(fscal,dy32);
685 tz = _mm256_mul_ps(fscal,dz32);
687 /* Update vectorial force */
688 fix3 = _mm256_add_ps(fix3,tx);
689 fiy3 = _mm256_add_ps(fiy3,ty);
690 fiz3 = _mm256_add_ps(fiz3,tz);
692 fjx2 = _mm256_add_ps(fjx2,tx);
693 fjy2 = _mm256_add_ps(fjy2,ty);
694 fjz2 = _mm256_add_ps(fjz2,tz);
698 /**************************
699 * CALCULATE INTERACTIONS *
700 **************************/
702 if (gmx_mm256_any_lt(rsq33,rcutoff2))
705 r33 = _mm256_mul_ps(rsq33,rinv33);
707 /* EWALD ELECTROSTATICS */
709 /* Analytical PME correction */
710 zeta2 = _mm256_mul_ps(beta2,rsq33);
711 rinv3 = _mm256_mul_ps(rinvsq33,rinv33);
712 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
713 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
714 felec = _mm256_mul_ps(qq33,felec);
715 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
716 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
717 velec = _mm256_sub_ps(_mm256_sub_ps(rinv33,sh_ewald),pmecorrV);
718 velec = _mm256_mul_ps(qq33,velec);
720 cutoff_mask = _mm256_cmp_ps(rsq33,rcutoff2,_CMP_LT_OQ);
722 /* Update potential sum for this i atom from the interaction with this j atom. */
723 velec = _mm256_and_ps(velec,cutoff_mask);
724 velecsum = _mm256_add_ps(velecsum,velec);
728 fscal = _mm256_and_ps(fscal,cutoff_mask);
730 /* Calculate temporary vectorial force */
731 tx = _mm256_mul_ps(fscal,dx33);
732 ty = _mm256_mul_ps(fscal,dy33);
733 tz = _mm256_mul_ps(fscal,dz33);
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 fjx3 = _mm256_add_ps(fjx3,tx);
741 fjy3 = _mm256_add_ps(fjy3,ty);
742 fjz3 = _mm256_add_ps(fjz3,tz);
746 fjptrA = f+j_coord_offsetA;
747 fjptrB = f+j_coord_offsetB;
748 fjptrC = f+j_coord_offsetC;
749 fjptrD = f+j_coord_offsetD;
750 fjptrE = f+j_coord_offsetE;
751 fjptrF = f+j_coord_offsetF;
752 fjptrG = f+j_coord_offsetG;
753 fjptrH = f+j_coord_offsetH;
755 gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
756 fjptrE+DIM,fjptrF+DIM,fjptrG+DIM,fjptrH+DIM,
757 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
759 /* Inner loop uses 981 flops */
765 /* Get j neighbor index, and coordinate index */
766 jnrlistA = jjnr[jidx];
767 jnrlistB = jjnr[jidx+1];
768 jnrlistC = jjnr[jidx+2];
769 jnrlistD = jjnr[jidx+3];
770 jnrlistE = jjnr[jidx+4];
771 jnrlistF = jjnr[jidx+5];
772 jnrlistG = jjnr[jidx+6];
773 jnrlistH = jjnr[jidx+7];
774 /* Sign of each element will be negative for non-real atoms.
775 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
776 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
778 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
779 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
781 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
782 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
783 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
784 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
785 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
786 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
787 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
788 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
789 j_coord_offsetA = DIM*jnrA;
790 j_coord_offsetB = DIM*jnrB;
791 j_coord_offsetC = DIM*jnrC;
792 j_coord_offsetD = DIM*jnrD;
793 j_coord_offsetE = DIM*jnrE;
794 j_coord_offsetF = DIM*jnrF;
795 j_coord_offsetG = DIM*jnrG;
796 j_coord_offsetH = DIM*jnrH;
798 /* load j atom coordinates */
799 gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
800 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
801 x+j_coord_offsetE+DIM,x+j_coord_offsetF+DIM,
802 x+j_coord_offsetG+DIM,x+j_coord_offsetH+DIM,
803 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
805 /* Calculate displacement vector */
806 dx11 = _mm256_sub_ps(ix1,jx1);
807 dy11 = _mm256_sub_ps(iy1,jy1);
808 dz11 = _mm256_sub_ps(iz1,jz1);
809 dx12 = _mm256_sub_ps(ix1,jx2);
810 dy12 = _mm256_sub_ps(iy1,jy2);
811 dz12 = _mm256_sub_ps(iz1,jz2);
812 dx13 = _mm256_sub_ps(ix1,jx3);
813 dy13 = _mm256_sub_ps(iy1,jy3);
814 dz13 = _mm256_sub_ps(iz1,jz3);
815 dx21 = _mm256_sub_ps(ix2,jx1);
816 dy21 = _mm256_sub_ps(iy2,jy1);
817 dz21 = _mm256_sub_ps(iz2,jz1);
818 dx22 = _mm256_sub_ps(ix2,jx2);
819 dy22 = _mm256_sub_ps(iy2,jy2);
820 dz22 = _mm256_sub_ps(iz2,jz2);
821 dx23 = _mm256_sub_ps(ix2,jx3);
822 dy23 = _mm256_sub_ps(iy2,jy3);
823 dz23 = _mm256_sub_ps(iz2,jz3);
824 dx31 = _mm256_sub_ps(ix3,jx1);
825 dy31 = _mm256_sub_ps(iy3,jy1);
826 dz31 = _mm256_sub_ps(iz3,jz1);
827 dx32 = _mm256_sub_ps(ix3,jx2);
828 dy32 = _mm256_sub_ps(iy3,jy2);
829 dz32 = _mm256_sub_ps(iz3,jz2);
830 dx33 = _mm256_sub_ps(ix3,jx3);
831 dy33 = _mm256_sub_ps(iy3,jy3);
832 dz33 = _mm256_sub_ps(iz3,jz3);
834 /* Calculate squared distance and things based on it */
835 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
836 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
837 rsq13 = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
838 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
839 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
840 rsq23 = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
841 rsq31 = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
842 rsq32 = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
843 rsq33 = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
845 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
846 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
847 rinv13 = gmx_mm256_invsqrt_ps(rsq13);
848 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
849 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
850 rinv23 = gmx_mm256_invsqrt_ps(rsq23);
851 rinv31 = gmx_mm256_invsqrt_ps(rsq31);
852 rinv32 = gmx_mm256_invsqrt_ps(rsq32);
853 rinv33 = gmx_mm256_invsqrt_ps(rsq33);
855 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
856 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
857 rinvsq13 = _mm256_mul_ps(rinv13,rinv13);
858 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
859 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
860 rinvsq23 = _mm256_mul_ps(rinv23,rinv23);
861 rinvsq31 = _mm256_mul_ps(rinv31,rinv31);
862 rinvsq32 = _mm256_mul_ps(rinv32,rinv32);
863 rinvsq33 = _mm256_mul_ps(rinv33,rinv33);
865 fjx1 = _mm256_setzero_ps();
866 fjy1 = _mm256_setzero_ps();
867 fjz1 = _mm256_setzero_ps();
868 fjx2 = _mm256_setzero_ps();
869 fjy2 = _mm256_setzero_ps();
870 fjz2 = _mm256_setzero_ps();
871 fjx3 = _mm256_setzero_ps();
872 fjy3 = _mm256_setzero_ps();
873 fjz3 = _mm256_setzero_ps();
875 /**************************
876 * CALCULATE INTERACTIONS *
877 **************************/
879 if (gmx_mm256_any_lt(rsq11,rcutoff2))
882 r11 = _mm256_mul_ps(rsq11,rinv11);
883 r11 = _mm256_andnot_ps(dummy_mask,r11);
885 /* EWALD ELECTROSTATICS */
887 /* Analytical PME correction */
888 zeta2 = _mm256_mul_ps(beta2,rsq11);
889 rinv3 = _mm256_mul_ps(rinvsq11,rinv11);
890 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
891 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
892 felec = _mm256_mul_ps(qq11,felec);
893 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
894 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
895 velec = _mm256_sub_ps(_mm256_sub_ps(rinv11,sh_ewald),pmecorrV);
896 velec = _mm256_mul_ps(qq11,velec);
898 cutoff_mask = _mm256_cmp_ps(rsq11,rcutoff2,_CMP_LT_OQ);
900 /* Update potential sum for this i atom from the interaction with this j atom. */
901 velec = _mm256_and_ps(velec,cutoff_mask);
902 velec = _mm256_andnot_ps(dummy_mask,velec);
903 velecsum = _mm256_add_ps(velecsum,velec);
907 fscal = _mm256_and_ps(fscal,cutoff_mask);
909 fscal = _mm256_andnot_ps(dummy_mask,fscal);
911 /* Calculate temporary vectorial force */
912 tx = _mm256_mul_ps(fscal,dx11);
913 ty = _mm256_mul_ps(fscal,dy11);
914 tz = _mm256_mul_ps(fscal,dz11);
916 /* Update vectorial force */
917 fix1 = _mm256_add_ps(fix1,tx);
918 fiy1 = _mm256_add_ps(fiy1,ty);
919 fiz1 = _mm256_add_ps(fiz1,tz);
921 fjx1 = _mm256_add_ps(fjx1,tx);
922 fjy1 = _mm256_add_ps(fjy1,ty);
923 fjz1 = _mm256_add_ps(fjz1,tz);
927 /**************************
928 * CALCULATE INTERACTIONS *
929 **************************/
931 if (gmx_mm256_any_lt(rsq12,rcutoff2))
934 r12 = _mm256_mul_ps(rsq12,rinv12);
935 r12 = _mm256_andnot_ps(dummy_mask,r12);
937 /* EWALD ELECTROSTATICS */
939 /* Analytical PME correction */
940 zeta2 = _mm256_mul_ps(beta2,rsq12);
941 rinv3 = _mm256_mul_ps(rinvsq12,rinv12);
942 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
943 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
944 felec = _mm256_mul_ps(qq12,felec);
945 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
946 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
947 velec = _mm256_sub_ps(_mm256_sub_ps(rinv12,sh_ewald),pmecorrV);
948 velec = _mm256_mul_ps(qq12,velec);
950 cutoff_mask = _mm256_cmp_ps(rsq12,rcutoff2,_CMP_LT_OQ);
952 /* Update potential sum for this i atom from the interaction with this j atom. */
953 velec = _mm256_and_ps(velec,cutoff_mask);
954 velec = _mm256_andnot_ps(dummy_mask,velec);
955 velecsum = _mm256_add_ps(velecsum,velec);
959 fscal = _mm256_and_ps(fscal,cutoff_mask);
961 fscal = _mm256_andnot_ps(dummy_mask,fscal);
963 /* Calculate temporary vectorial force */
964 tx = _mm256_mul_ps(fscal,dx12);
965 ty = _mm256_mul_ps(fscal,dy12);
966 tz = _mm256_mul_ps(fscal,dz12);
968 /* Update vectorial force */
969 fix1 = _mm256_add_ps(fix1,tx);
970 fiy1 = _mm256_add_ps(fiy1,ty);
971 fiz1 = _mm256_add_ps(fiz1,tz);
973 fjx2 = _mm256_add_ps(fjx2,tx);
974 fjy2 = _mm256_add_ps(fjy2,ty);
975 fjz2 = _mm256_add_ps(fjz2,tz);
979 /**************************
980 * CALCULATE INTERACTIONS *
981 **************************/
983 if (gmx_mm256_any_lt(rsq13,rcutoff2))
986 r13 = _mm256_mul_ps(rsq13,rinv13);
987 r13 = _mm256_andnot_ps(dummy_mask,r13);
989 /* EWALD ELECTROSTATICS */
991 /* Analytical PME correction */
992 zeta2 = _mm256_mul_ps(beta2,rsq13);
993 rinv3 = _mm256_mul_ps(rinvsq13,rinv13);
994 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
995 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
996 felec = _mm256_mul_ps(qq13,felec);
997 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
998 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
999 velec = _mm256_sub_ps(_mm256_sub_ps(rinv13,sh_ewald),pmecorrV);
1000 velec = _mm256_mul_ps(qq13,velec);
1002 cutoff_mask = _mm256_cmp_ps(rsq13,rcutoff2,_CMP_LT_OQ);
1004 /* Update potential sum for this i atom from the interaction with this j atom. */
1005 velec = _mm256_and_ps(velec,cutoff_mask);
1006 velec = _mm256_andnot_ps(dummy_mask,velec);
1007 velecsum = _mm256_add_ps(velecsum,velec);
1011 fscal = _mm256_and_ps(fscal,cutoff_mask);
1013 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1015 /* Calculate temporary vectorial force */
1016 tx = _mm256_mul_ps(fscal,dx13);
1017 ty = _mm256_mul_ps(fscal,dy13);
1018 tz = _mm256_mul_ps(fscal,dz13);
1020 /* Update vectorial force */
1021 fix1 = _mm256_add_ps(fix1,tx);
1022 fiy1 = _mm256_add_ps(fiy1,ty);
1023 fiz1 = _mm256_add_ps(fiz1,tz);
1025 fjx3 = _mm256_add_ps(fjx3,tx);
1026 fjy3 = _mm256_add_ps(fjy3,ty);
1027 fjz3 = _mm256_add_ps(fjz3,tz);
1031 /**************************
1032 * CALCULATE INTERACTIONS *
1033 **************************/
1035 if (gmx_mm256_any_lt(rsq21,rcutoff2))
1038 r21 = _mm256_mul_ps(rsq21,rinv21);
1039 r21 = _mm256_andnot_ps(dummy_mask,r21);
1041 /* EWALD ELECTROSTATICS */
1043 /* Analytical PME correction */
1044 zeta2 = _mm256_mul_ps(beta2,rsq21);
1045 rinv3 = _mm256_mul_ps(rinvsq21,rinv21);
1046 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1047 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1048 felec = _mm256_mul_ps(qq21,felec);
1049 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
1050 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
1051 velec = _mm256_sub_ps(_mm256_sub_ps(rinv21,sh_ewald),pmecorrV);
1052 velec = _mm256_mul_ps(qq21,velec);
1054 cutoff_mask = _mm256_cmp_ps(rsq21,rcutoff2,_CMP_LT_OQ);
1056 /* Update potential sum for this i atom from the interaction with this j atom. */
1057 velec = _mm256_and_ps(velec,cutoff_mask);
1058 velec = _mm256_andnot_ps(dummy_mask,velec);
1059 velecsum = _mm256_add_ps(velecsum,velec);
1063 fscal = _mm256_and_ps(fscal,cutoff_mask);
1065 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1067 /* Calculate temporary vectorial force */
1068 tx = _mm256_mul_ps(fscal,dx21);
1069 ty = _mm256_mul_ps(fscal,dy21);
1070 tz = _mm256_mul_ps(fscal,dz21);
1072 /* Update vectorial force */
1073 fix2 = _mm256_add_ps(fix2,tx);
1074 fiy2 = _mm256_add_ps(fiy2,ty);
1075 fiz2 = _mm256_add_ps(fiz2,tz);
1077 fjx1 = _mm256_add_ps(fjx1,tx);
1078 fjy1 = _mm256_add_ps(fjy1,ty);
1079 fjz1 = _mm256_add_ps(fjz1,tz);
1083 /**************************
1084 * CALCULATE INTERACTIONS *
1085 **************************/
1087 if (gmx_mm256_any_lt(rsq22,rcutoff2))
1090 r22 = _mm256_mul_ps(rsq22,rinv22);
1091 r22 = _mm256_andnot_ps(dummy_mask,r22);
1093 /* EWALD ELECTROSTATICS */
1095 /* Analytical PME correction */
1096 zeta2 = _mm256_mul_ps(beta2,rsq22);
1097 rinv3 = _mm256_mul_ps(rinvsq22,rinv22);
1098 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1099 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1100 felec = _mm256_mul_ps(qq22,felec);
1101 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
1102 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
1103 velec = _mm256_sub_ps(_mm256_sub_ps(rinv22,sh_ewald),pmecorrV);
1104 velec = _mm256_mul_ps(qq22,velec);
1106 cutoff_mask = _mm256_cmp_ps(rsq22,rcutoff2,_CMP_LT_OQ);
1108 /* Update potential sum for this i atom from the interaction with this j atom. */
1109 velec = _mm256_and_ps(velec,cutoff_mask);
1110 velec = _mm256_andnot_ps(dummy_mask,velec);
1111 velecsum = _mm256_add_ps(velecsum,velec);
1115 fscal = _mm256_and_ps(fscal,cutoff_mask);
1117 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1119 /* Calculate temporary vectorial force */
1120 tx = _mm256_mul_ps(fscal,dx22);
1121 ty = _mm256_mul_ps(fscal,dy22);
1122 tz = _mm256_mul_ps(fscal,dz22);
1124 /* Update vectorial force */
1125 fix2 = _mm256_add_ps(fix2,tx);
1126 fiy2 = _mm256_add_ps(fiy2,ty);
1127 fiz2 = _mm256_add_ps(fiz2,tz);
1129 fjx2 = _mm256_add_ps(fjx2,tx);
1130 fjy2 = _mm256_add_ps(fjy2,ty);
1131 fjz2 = _mm256_add_ps(fjz2,tz);
1135 /**************************
1136 * CALCULATE INTERACTIONS *
1137 **************************/
1139 if (gmx_mm256_any_lt(rsq23,rcutoff2))
1142 r23 = _mm256_mul_ps(rsq23,rinv23);
1143 r23 = _mm256_andnot_ps(dummy_mask,r23);
1145 /* EWALD ELECTROSTATICS */
1147 /* Analytical PME correction */
1148 zeta2 = _mm256_mul_ps(beta2,rsq23);
1149 rinv3 = _mm256_mul_ps(rinvsq23,rinv23);
1150 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1151 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1152 felec = _mm256_mul_ps(qq23,felec);
1153 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
1154 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
1155 velec = _mm256_sub_ps(_mm256_sub_ps(rinv23,sh_ewald),pmecorrV);
1156 velec = _mm256_mul_ps(qq23,velec);
1158 cutoff_mask = _mm256_cmp_ps(rsq23,rcutoff2,_CMP_LT_OQ);
1160 /* Update potential sum for this i atom from the interaction with this j atom. */
1161 velec = _mm256_and_ps(velec,cutoff_mask);
1162 velec = _mm256_andnot_ps(dummy_mask,velec);
1163 velecsum = _mm256_add_ps(velecsum,velec);
1167 fscal = _mm256_and_ps(fscal,cutoff_mask);
1169 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1171 /* Calculate temporary vectorial force */
1172 tx = _mm256_mul_ps(fscal,dx23);
1173 ty = _mm256_mul_ps(fscal,dy23);
1174 tz = _mm256_mul_ps(fscal,dz23);
1176 /* Update vectorial force */
1177 fix2 = _mm256_add_ps(fix2,tx);
1178 fiy2 = _mm256_add_ps(fiy2,ty);
1179 fiz2 = _mm256_add_ps(fiz2,tz);
1181 fjx3 = _mm256_add_ps(fjx3,tx);
1182 fjy3 = _mm256_add_ps(fjy3,ty);
1183 fjz3 = _mm256_add_ps(fjz3,tz);
1187 /**************************
1188 * CALCULATE INTERACTIONS *
1189 **************************/
1191 if (gmx_mm256_any_lt(rsq31,rcutoff2))
1194 r31 = _mm256_mul_ps(rsq31,rinv31);
1195 r31 = _mm256_andnot_ps(dummy_mask,r31);
1197 /* EWALD ELECTROSTATICS */
1199 /* Analytical PME correction */
1200 zeta2 = _mm256_mul_ps(beta2,rsq31);
1201 rinv3 = _mm256_mul_ps(rinvsq31,rinv31);
1202 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1203 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1204 felec = _mm256_mul_ps(qq31,felec);
1205 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
1206 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
1207 velec = _mm256_sub_ps(_mm256_sub_ps(rinv31,sh_ewald),pmecorrV);
1208 velec = _mm256_mul_ps(qq31,velec);
1210 cutoff_mask = _mm256_cmp_ps(rsq31,rcutoff2,_CMP_LT_OQ);
1212 /* Update potential sum for this i atom from the interaction with this j atom. */
1213 velec = _mm256_and_ps(velec,cutoff_mask);
1214 velec = _mm256_andnot_ps(dummy_mask,velec);
1215 velecsum = _mm256_add_ps(velecsum,velec);
1219 fscal = _mm256_and_ps(fscal,cutoff_mask);
1221 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1223 /* Calculate temporary vectorial force */
1224 tx = _mm256_mul_ps(fscal,dx31);
1225 ty = _mm256_mul_ps(fscal,dy31);
1226 tz = _mm256_mul_ps(fscal,dz31);
1228 /* Update vectorial force */
1229 fix3 = _mm256_add_ps(fix3,tx);
1230 fiy3 = _mm256_add_ps(fiy3,ty);
1231 fiz3 = _mm256_add_ps(fiz3,tz);
1233 fjx1 = _mm256_add_ps(fjx1,tx);
1234 fjy1 = _mm256_add_ps(fjy1,ty);
1235 fjz1 = _mm256_add_ps(fjz1,tz);
1239 /**************************
1240 * CALCULATE INTERACTIONS *
1241 **************************/
1243 if (gmx_mm256_any_lt(rsq32,rcutoff2))
1246 r32 = _mm256_mul_ps(rsq32,rinv32);
1247 r32 = _mm256_andnot_ps(dummy_mask,r32);
1249 /* EWALD ELECTROSTATICS */
1251 /* Analytical PME correction */
1252 zeta2 = _mm256_mul_ps(beta2,rsq32);
1253 rinv3 = _mm256_mul_ps(rinvsq32,rinv32);
1254 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1255 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1256 felec = _mm256_mul_ps(qq32,felec);
1257 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
1258 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
1259 velec = _mm256_sub_ps(_mm256_sub_ps(rinv32,sh_ewald),pmecorrV);
1260 velec = _mm256_mul_ps(qq32,velec);
1262 cutoff_mask = _mm256_cmp_ps(rsq32,rcutoff2,_CMP_LT_OQ);
1264 /* Update potential sum for this i atom from the interaction with this j atom. */
1265 velec = _mm256_and_ps(velec,cutoff_mask);
1266 velec = _mm256_andnot_ps(dummy_mask,velec);
1267 velecsum = _mm256_add_ps(velecsum,velec);
1271 fscal = _mm256_and_ps(fscal,cutoff_mask);
1273 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1275 /* Calculate temporary vectorial force */
1276 tx = _mm256_mul_ps(fscal,dx32);
1277 ty = _mm256_mul_ps(fscal,dy32);
1278 tz = _mm256_mul_ps(fscal,dz32);
1280 /* Update vectorial force */
1281 fix3 = _mm256_add_ps(fix3,tx);
1282 fiy3 = _mm256_add_ps(fiy3,ty);
1283 fiz3 = _mm256_add_ps(fiz3,tz);
1285 fjx2 = _mm256_add_ps(fjx2,tx);
1286 fjy2 = _mm256_add_ps(fjy2,ty);
1287 fjz2 = _mm256_add_ps(fjz2,tz);
1291 /**************************
1292 * CALCULATE INTERACTIONS *
1293 **************************/
1295 if (gmx_mm256_any_lt(rsq33,rcutoff2))
1298 r33 = _mm256_mul_ps(rsq33,rinv33);
1299 r33 = _mm256_andnot_ps(dummy_mask,r33);
1301 /* EWALD ELECTROSTATICS */
1303 /* Analytical PME correction */
1304 zeta2 = _mm256_mul_ps(beta2,rsq33);
1305 rinv3 = _mm256_mul_ps(rinvsq33,rinv33);
1306 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1307 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1308 felec = _mm256_mul_ps(qq33,felec);
1309 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
1310 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
1311 velec = _mm256_sub_ps(_mm256_sub_ps(rinv33,sh_ewald),pmecorrV);
1312 velec = _mm256_mul_ps(qq33,velec);
1314 cutoff_mask = _mm256_cmp_ps(rsq33,rcutoff2,_CMP_LT_OQ);
1316 /* Update potential sum for this i atom from the interaction with this j atom. */
1317 velec = _mm256_and_ps(velec,cutoff_mask);
1318 velec = _mm256_andnot_ps(dummy_mask,velec);
1319 velecsum = _mm256_add_ps(velecsum,velec);
1323 fscal = _mm256_and_ps(fscal,cutoff_mask);
1325 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1327 /* Calculate temporary vectorial force */
1328 tx = _mm256_mul_ps(fscal,dx33);
1329 ty = _mm256_mul_ps(fscal,dy33);
1330 tz = _mm256_mul_ps(fscal,dz33);
1332 /* Update vectorial force */
1333 fix3 = _mm256_add_ps(fix3,tx);
1334 fiy3 = _mm256_add_ps(fiy3,ty);
1335 fiz3 = _mm256_add_ps(fiz3,tz);
1337 fjx3 = _mm256_add_ps(fjx3,tx);
1338 fjy3 = _mm256_add_ps(fjy3,ty);
1339 fjz3 = _mm256_add_ps(fjz3,tz);
1343 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1344 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1345 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1346 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1347 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1348 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1349 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1350 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1352 gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
1353 fjptrE+DIM,fjptrF+DIM,fjptrG+DIM,fjptrH+DIM,
1354 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1356 /* Inner loop uses 990 flops */
1359 /* End of innermost loop */
1361 gmx_mm256_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1362 f+i_coord_offset+DIM,fshift+i_shift_offset);
1365 /* Update potential energies */
1366 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1368 /* Increment number of inner iterations */
1369 inneriter += j_index_end - j_index_start;
1371 /* Outer loop uses 19 flops */
1374 /* Increment number of outer iterations */
1377 /* Update outer/inner flops */
1379 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_VF,outeriter*19 + inneriter*990);
1382 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwNone_GeomW4W4_F_avx_256_single
1383 * Electrostatics interaction: Ewald
1384 * VdW interaction: None
1385 * Geometry: Water4-Water4
1386 * Calculate force/pot: Force
1389 nb_kernel_ElecEwSh_VdwNone_GeomW4W4_F_avx_256_single
1390 (t_nblist * gmx_restrict nlist,
1391 rvec * gmx_restrict xx,
1392 rvec * gmx_restrict ff,
1393 t_forcerec * gmx_restrict fr,
1394 t_mdatoms * gmx_restrict mdatoms,
1395 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1396 t_nrnb * gmx_restrict nrnb)
1398 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1399 * just 0 for non-waters.
1400 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
1401 * jnr indices corresponding to data put in the four positions in the SIMD register.
1403 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1404 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1405 int jnrA,jnrB,jnrC,jnrD;
1406 int jnrE,jnrF,jnrG,jnrH;
1407 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1408 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
1409 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1410 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
1411 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1412 real rcutoff_scalar;
1413 real *shiftvec,*fshift,*x,*f;
1414 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
1415 real scratch[4*DIM];
1416 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1417 real * vdwioffsetptr1;
1418 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1419 real * vdwioffsetptr2;
1420 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1421 real * vdwioffsetptr3;
1422 __m256 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1423 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D,vdwjidx1E,vdwjidx1F,vdwjidx1G,vdwjidx1H;
1424 __m256 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1425 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D,vdwjidx2E,vdwjidx2F,vdwjidx2G,vdwjidx2H;
1426 __m256 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1427 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D,vdwjidx3E,vdwjidx3F,vdwjidx3G,vdwjidx3H;
1428 __m256 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1429 __m256 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1430 __m256 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1431 __m256 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1432 __m256 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1433 __m256 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1434 __m256 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1435 __m256 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1436 __m256 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1437 __m256 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1438 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
1441 __m128i ewitab_lo,ewitab_hi;
1442 __m256 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1443 __m256 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
1445 __m256 dummy_mask,cutoff_mask;
1446 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
1447 __m256 one = _mm256_set1_ps(1.0);
1448 __m256 two = _mm256_set1_ps(2.0);
1454 jindex = nlist->jindex;
1456 shiftidx = nlist->shift;
1458 shiftvec = fr->shift_vec[0];
1459 fshift = fr->fshift[0];
1460 facel = _mm256_set1_ps(fr->epsfac);
1461 charge = mdatoms->chargeA;
1463 sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
1464 beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
1465 beta2 = _mm256_mul_ps(beta,beta);
1466 beta3 = _mm256_mul_ps(beta,beta2);
1468 ewtab = fr->ic->tabq_coul_F;
1469 ewtabscale = _mm256_set1_ps(fr->ic->tabq_scale);
1470 ewtabhalfspace = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
1472 /* Setup water-specific parameters */
1473 inr = nlist->iinr[0];
1474 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
1475 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
1476 iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
1478 jq1 = _mm256_set1_ps(charge[inr+1]);
1479 jq2 = _mm256_set1_ps(charge[inr+2]);
1480 jq3 = _mm256_set1_ps(charge[inr+3]);
1481 qq11 = _mm256_mul_ps(iq1,jq1);
1482 qq12 = _mm256_mul_ps(iq1,jq2);
1483 qq13 = _mm256_mul_ps(iq1,jq3);
1484 qq21 = _mm256_mul_ps(iq2,jq1);
1485 qq22 = _mm256_mul_ps(iq2,jq2);
1486 qq23 = _mm256_mul_ps(iq2,jq3);
1487 qq31 = _mm256_mul_ps(iq3,jq1);
1488 qq32 = _mm256_mul_ps(iq3,jq2);
1489 qq33 = _mm256_mul_ps(iq3,jq3);
1491 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1492 rcutoff_scalar = fr->rcoulomb;
1493 rcutoff = _mm256_set1_ps(rcutoff_scalar);
1494 rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
1496 /* Avoid stupid compiler warnings */
1497 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
1498 j_coord_offsetA = 0;
1499 j_coord_offsetB = 0;
1500 j_coord_offsetC = 0;
1501 j_coord_offsetD = 0;
1502 j_coord_offsetE = 0;
1503 j_coord_offsetF = 0;
1504 j_coord_offsetG = 0;
1505 j_coord_offsetH = 0;
1510 for(iidx=0;iidx<4*DIM;iidx++)
1512 scratch[iidx] = 0.0;
1515 /* Start outer loop over neighborlists */
1516 for(iidx=0; iidx<nri; iidx++)
1518 /* Load shift vector for this list */
1519 i_shift_offset = DIM*shiftidx[iidx];
1521 /* Load limits for loop over neighbors */
1522 j_index_start = jindex[iidx];
1523 j_index_end = jindex[iidx+1];
1525 /* Get outer coordinate index */
1527 i_coord_offset = DIM*inr;
1529 /* Load i particle coords and add shift vector */
1530 gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
1531 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1533 fix1 = _mm256_setzero_ps();
1534 fiy1 = _mm256_setzero_ps();
1535 fiz1 = _mm256_setzero_ps();
1536 fix2 = _mm256_setzero_ps();
1537 fiy2 = _mm256_setzero_ps();
1538 fiz2 = _mm256_setzero_ps();
1539 fix3 = _mm256_setzero_ps();
1540 fiy3 = _mm256_setzero_ps();
1541 fiz3 = _mm256_setzero_ps();
1543 /* Start inner kernel loop */
1544 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
1547 /* Get j neighbor index, and coordinate index */
1549 jnrB = jjnr[jidx+1];
1550 jnrC = jjnr[jidx+2];
1551 jnrD = jjnr[jidx+3];
1552 jnrE = jjnr[jidx+4];
1553 jnrF = jjnr[jidx+5];
1554 jnrG = jjnr[jidx+6];
1555 jnrH = jjnr[jidx+7];
1556 j_coord_offsetA = DIM*jnrA;
1557 j_coord_offsetB = DIM*jnrB;
1558 j_coord_offsetC = DIM*jnrC;
1559 j_coord_offsetD = DIM*jnrD;
1560 j_coord_offsetE = DIM*jnrE;
1561 j_coord_offsetF = DIM*jnrF;
1562 j_coord_offsetG = DIM*jnrG;
1563 j_coord_offsetH = DIM*jnrH;
1565 /* load j atom coordinates */
1566 gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
1567 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
1568 x+j_coord_offsetE+DIM,x+j_coord_offsetF+DIM,
1569 x+j_coord_offsetG+DIM,x+j_coord_offsetH+DIM,
1570 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1572 /* Calculate displacement vector */
1573 dx11 = _mm256_sub_ps(ix1,jx1);
1574 dy11 = _mm256_sub_ps(iy1,jy1);
1575 dz11 = _mm256_sub_ps(iz1,jz1);
1576 dx12 = _mm256_sub_ps(ix1,jx2);
1577 dy12 = _mm256_sub_ps(iy1,jy2);
1578 dz12 = _mm256_sub_ps(iz1,jz2);
1579 dx13 = _mm256_sub_ps(ix1,jx3);
1580 dy13 = _mm256_sub_ps(iy1,jy3);
1581 dz13 = _mm256_sub_ps(iz1,jz3);
1582 dx21 = _mm256_sub_ps(ix2,jx1);
1583 dy21 = _mm256_sub_ps(iy2,jy1);
1584 dz21 = _mm256_sub_ps(iz2,jz1);
1585 dx22 = _mm256_sub_ps(ix2,jx2);
1586 dy22 = _mm256_sub_ps(iy2,jy2);
1587 dz22 = _mm256_sub_ps(iz2,jz2);
1588 dx23 = _mm256_sub_ps(ix2,jx3);
1589 dy23 = _mm256_sub_ps(iy2,jy3);
1590 dz23 = _mm256_sub_ps(iz2,jz3);
1591 dx31 = _mm256_sub_ps(ix3,jx1);
1592 dy31 = _mm256_sub_ps(iy3,jy1);
1593 dz31 = _mm256_sub_ps(iz3,jz1);
1594 dx32 = _mm256_sub_ps(ix3,jx2);
1595 dy32 = _mm256_sub_ps(iy3,jy2);
1596 dz32 = _mm256_sub_ps(iz3,jz2);
1597 dx33 = _mm256_sub_ps(ix3,jx3);
1598 dy33 = _mm256_sub_ps(iy3,jy3);
1599 dz33 = _mm256_sub_ps(iz3,jz3);
1601 /* Calculate squared distance and things based on it */
1602 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
1603 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
1604 rsq13 = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
1605 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
1606 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
1607 rsq23 = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
1608 rsq31 = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
1609 rsq32 = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
1610 rsq33 = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
1612 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
1613 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
1614 rinv13 = gmx_mm256_invsqrt_ps(rsq13);
1615 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
1616 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
1617 rinv23 = gmx_mm256_invsqrt_ps(rsq23);
1618 rinv31 = gmx_mm256_invsqrt_ps(rsq31);
1619 rinv32 = gmx_mm256_invsqrt_ps(rsq32);
1620 rinv33 = gmx_mm256_invsqrt_ps(rsq33);
1622 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
1623 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
1624 rinvsq13 = _mm256_mul_ps(rinv13,rinv13);
1625 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
1626 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
1627 rinvsq23 = _mm256_mul_ps(rinv23,rinv23);
1628 rinvsq31 = _mm256_mul_ps(rinv31,rinv31);
1629 rinvsq32 = _mm256_mul_ps(rinv32,rinv32);
1630 rinvsq33 = _mm256_mul_ps(rinv33,rinv33);
1632 fjx1 = _mm256_setzero_ps();
1633 fjy1 = _mm256_setzero_ps();
1634 fjz1 = _mm256_setzero_ps();
1635 fjx2 = _mm256_setzero_ps();
1636 fjy2 = _mm256_setzero_ps();
1637 fjz2 = _mm256_setzero_ps();
1638 fjx3 = _mm256_setzero_ps();
1639 fjy3 = _mm256_setzero_ps();
1640 fjz3 = _mm256_setzero_ps();
1642 /**************************
1643 * CALCULATE INTERACTIONS *
1644 **************************/
1646 if (gmx_mm256_any_lt(rsq11,rcutoff2))
1649 r11 = _mm256_mul_ps(rsq11,rinv11);
1651 /* EWALD ELECTROSTATICS */
1653 /* Analytical PME correction */
1654 zeta2 = _mm256_mul_ps(beta2,rsq11);
1655 rinv3 = _mm256_mul_ps(rinvsq11,rinv11);
1656 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1657 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1658 felec = _mm256_mul_ps(qq11,felec);
1660 cutoff_mask = _mm256_cmp_ps(rsq11,rcutoff2,_CMP_LT_OQ);
1664 fscal = _mm256_and_ps(fscal,cutoff_mask);
1666 /* Calculate temporary vectorial force */
1667 tx = _mm256_mul_ps(fscal,dx11);
1668 ty = _mm256_mul_ps(fscal,dy11);
1669 tz = _mm256_mul_ps(fscal,dz11);
1671 /* Update vectorial force */
1672 fix1 = _mm256_add_ps(fix1,tx);
1673 fiy1 = _mm256_add_ps(fiy1,ty);
1674 fiz1 = _mm256_add_ps(fiz1,tz);
1676 fjx1 = _mm256_add_ps(fjx1,tx);
1677 fjy1 = _mm256_add_ps(fjy1,ty);
1678 fjz1 = _mm256_add_ps(fjz1,tz);
1682 /**************************
1683 * CALCULATE INTERACTIONS *
1684 **************************/
1686 if (gmx_mm256_any_lt(rsq12,rcutoff2))
1689 r12 = _mm256_mul_ps(rsq12,rinv12);
1691 /* EWALD ELECTROSTATICS */
1693 /* Analytical PME correction */
1694 zeta2 = _mm256_mul_ps(beta2,rsq12);
1695 rinv3 = _mm256_mul_ps(rinvsq12,rinv12);
1696 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1697 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1698 felec = _mm256_mul_ps(qq12,felec);
1700 cutoff_mask = _mm256_cmp_ps(rsq12,rcutoff2,_CMP_LT_OQ);
1704 fscal = _mm256_and_ps(fscal,cutoff_mask);
1706 /* Calculate temporary vectorial force */
1707 tx = _mm256_mul_ps(fscal,dx12);
1708 ty = _mm256_mul_ps(fscal,dy12);
1709 tz = _mm256_mul_ps(fscal,dz12);
1711 /* Update vectorial force */
1712 fix1 = _mm256_add_ps(fix1,tx);
1713 fiy1 = _mm256_add_ps(fiy1,ty);
1714 fiz1 = _mm256_add_ps(fiz1,tz);
1716 fjx2 = _mm256_add_ps(fjx2,tx);
1717 fjy2 = _mm256_add_ps(fjy2,ty);
1718 fjz2 = _mm256_add_ps(fjz2,tz);
1722 /**************************
1723 * CALCULATE INTERACTIONS *
1724 **************************/
1726 if (gmx_mm256_any_lt(rsq13,rcutoff2))
1729 r13 = _mm256_mul_ps(rsq13,rinv13);
1731 /* EWALD ELECTROSTATICS */
1733 /* Analytical PME correction */
1734 zeta2 = _mm256_mul_ps(beta2,rsq13);
1735 rinv3 = _mm256_mul_ps(rinvsq13,rinv13);
1736 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1737 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1738 felec = _mm256_mul_ps(qq13,felec);
1740 cutoff_mask = _mm256_cmp_ps(rsq13,rcutoff2,_CMP_LT_OQ);
1744 fscal = _mm256_and_ps(fscal,cutoff_mask);
1746 /* Calculate temporary vectorial force */
1747 tx = _mm256_mul_ps(fscal,dx13);
1748 ty = _mm256_mul_ps(fscal,dy13);
1749 tz = _mm256_mul_ps(fscal,dz13);
1751 /* Update vectorial force */
1752 fix1 = _mm256_add_ps(fix1,tx);
1753 fiy1 = _mm256_add_ps(fiy1,ty);
1754 fiz1 = _mm256_add_ps(fiz1,tz);
1756 fjx3 = _mm256_add_ps(fjx3,tx);
1757 fjy3 = _mm256_add_ps(fjy3,ty);
1758 fjz3 = _mm256_add_ps(fjz3,tz);
1762 /**************************
1763 * CALCULATE INTERACTIONS *
1764 **************************/
1766 if (gmx_mm256_any_lt(rsq21,rcutoff2))
1769 r21 = _mm256_mul_ps(rsq21,rinv21);
1771 /* EWALD ELECTROSTATICS */
1773 /* Analytical PME correction */
1774 zeta2 = _mm256_mul_ps(beta2,rsq21);
1775 rinv3 = _mm256_mul_ps(rinvsq21,rinv21);
1776 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1777 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1778 felec = _mm256_mul_ps(qq21,felec);
1780 cutoff_mask = _mm256_cmp_ps(rsq21,rcutoff2,_CMP_LT_OQ);
1784 fscal = _mm256_and_ps(fscal,cutoff_mask);
1786 /* Calculate temporary vectorial force */
1787 tx = _mm256_mul_ps(fscal,dx21);
1788 ty = _mm256_mul_ps(fscal,dy21);
1789 tz = _mm256_mul_ps(fscal,dz21);
1791 /* Update vectorial force */
1792 fix2 = _mm256_add_ps(fix2,tx);
1793 fiy2 = _mm256_add_ps(fiy2,ty);
1794 fiz2 = _mm256_add_ps(fiz2,tz);
1796 fjx1 = _mm256_add_ps(fjx1,tx);
1797 fjy1 = _mm256_add_ps(fjy1,ty);
1798 fjz1 = _mm256_add_ps(fjz1,tz);
1802 /**************************
1803 * CALCULATE INTERACTIONS *
1804 **************************/
1806 if (gmx_mm256_any_lt(rsq22,rcutoff2))
1809 r22 = _mm256_mul_ps(rsq22,rinv22);
1811 /* EWALD ELECTROSTATICS */
1813 /* Analytical PME correction */
1814 zeta2 = _mm256_mul_ps(beta2,rsq22);
1815 rinv3 = _mm256_mul_ps(rinvsq22,rinv22);
1816 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1817 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1818 felec = _mm256_mul_ps(qq22,felec);
1820 cutoff_mask = _mm256_cmp_ps(rsq22,rcutoff2,_CMP_LT_OQ);
1824 fscal = _mm256_and_ps(fscal,cutoff_mask);
1826 /* Calculate temporary vectorial force */
1827 tx = _mm256_mul_ps(fscal,dx22);
1828 ty = _mm256_mul_ps(fscal,dy22);
1829 tz = _mm256_mul_ps(fscal,dz22);
1831 /* Update vectorial force */
1832 fix2 = _mm256_add_ps(fix2,tx);
1833 fiy2 = _mm256_add_ps(fiy2,ty);
1834 fiz2 = _mm256_add_ps(fiz2,tz);
1836 fjx2 = _mm256_add_ps(fjx2,tx);
1837 fjy2 = _mm256_add_ps(fjy2,ty);
1838 fjz2 = _mm256_add_ps(fjz2,tz);
1842 /**************************
1843 * CALCULATE INTERACTIONS *
1844 **************************/
1846 if (gmx_mm256_any_lt(rsq23,rcutoff2))
1849 r23 = _mm256_mul_ps(rsq23,rinv23);
1851 /* EWALD ELECTROSTATICS */
1853 /* Analytical PME correction */
1854 zeta2 = _mm256_mul_ps(beta2,rsq23);
1855 rinv3 = _mm256_mul_ps(rinvsq23,rinv23);
1856 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1857 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1858 felec = _mm256_mul_ps(qq23,felec);
1860 cutoff_mask = _mm256_cmp_ps(rsq23,rcutoff2,_CMP_LT_OQ);
1864 fscal = _mm256_and_ps(fscal,cutoff_mask);
1866 /* Calculate temporary vectorial force */
1867 tx = _mm256_mul_ps(fscal,dx23);
1868 ty = _mm256_mul_ps(fscal,dy23);
1869 tz = _mm256_mul_ps(fscal,dz23);
1871 /* Update vectorial force */
1872 fix2 = _mm256_add_ps(fix2,tx);
1873 fiy2 = _mm256_add_ps(fiy2,ty);
1874 fiz2 = _mm256_add_ps(fiz2,tz);
1876 fjx3 = _mm256_add_ps(fjx3,tx);
1877 fjy3 = _mm256_add_ps(fjy3,ty);
1878 fjz3 = _mm256_add_ps(fjz3,tz);
1882 /**************************
1883 * CALCULATE INTERACTIONS *
1884 **************************/
1886 if (gmx_mm256_any_lt(rsq31,rcutoff2))
1889 r31 = _mm256_mul_ps(rsq31,rinv31);
1891 /* EWALD ELECTROSTATICS */
1893 /* Analytical PME correction */
1894 zeta2 = _mm256_mul_ps(beta2,rsq31);
1895 rinv3 = _mm256_mul_ps(rinvsq31,rinv31);
1896 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1897 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1898 felec = _mm256_mul_ps(qq31,felec);
1900 cutoff_mask = _mm256_cmp_ps(rsq31,rcutoff2,_CMP_LT_OQ);
1904 fscal = _mm256_and_ps(fscal,cutoff_mask);
1906 /* Calculate temporary vectorial force */
1907 tx = _mm256_mul_ps(fscal,dx31);
1908 ty = _mm256_mul_ps(fscal,dy31);
1909 tz = _mm256_mul_ps(fscal,dz31);
1911 /* Update vectorial force */
1912 fix3 = _mm256_add_ps(fix3,tx);
1913 fiy3 = _mm256_add_ps(fiy3,ty);
1914 fiz3 = _mm256_add_ps(fiz3,tz);
1916 fjx1 = _mm256_add_ps(fjx1,tx);
1917 fjy1 = _mm256_add_ps(fjy1,ty);
1918 fjz1 = _mm256_add_ps(fjz1,tz);
1922 /**************************
1923 * CALCULATE INTERACTIONS *
1924 **************************/
1926 if (gmx_mm256_any_lt(rsq32,rcutoff2))
1929 r32 = _mm256_mul_ps(rsq32,rinv32);
1931 /* EWALD ELECTROSTATICS */
1933 /* Analytical PME correction */
1934 zeta2 = _mm256_mul_ps(beta2,rsq32);
1935 rinv3 = _mm256_mul_ps(rinvsq32,rinv32);
1936 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1937 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1938 felec = _mm256_mul_ps(qq32,felec);
1940 cutoff_mask = _mm256_cmp_ps(rsq32,rcutoff2,_CMP_LT_OQ);
1944 fscal = _mm256_and_ps(fscal,cutoff_mask);
1946 /* Calculate temporary vectorial force */
1947 tx = _mm256_mul_ps(fscal,dx32);
1948 ty = _mm256_mul_ps(fscal,dy32);
1949 tz = _mm256_mul_ps(fscal,dz32);
1951 /* Update vectorial force */
1952 fix3 = _mm256_add_ps(fix3,tx);
1953 fiy3 = _mm256_add_ps(fiy3,ty);
1954 fiz3 = _mm256_add_ps(fiz3,tz);
1956 fjx2 = _mm256_add_ps(fjx2,tx);
1957 fjy2 = _mm256_add_ps(fjy2,ty);
1958 fjz2 = _mm256_add_ps(fjz2,tz);
1962 /**************************
1963 * CALCULATE INTERACTIONS *
1964 **************************/
1966 if (gmx_mm256_any_lt(rsq33,rcutoff2))
1969 r33 = _mm256_mul_ps(rsq33,rinv33);
1971 /* EWALD ELECTROSTATICS */
1973 /* Analytical PME correction */
1974 zeta2 = _mm256_mul_ps(beta2,rsq33);
1975 rinv3 = _mm256_mul_ps(rinvsq33,rinv33);
1976 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1977 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1978 felec = _mm256_mul_ps(qq33,felec);
1980 cutoff_mask = _mm256_cmp_ps(rsq33,rcutoff2,_CMP_LT_OQ);
1984 fscal = _mm256_and_ps(fscal,cutoff_mask);
1986 /* Calculate temporary vectorial force */
1987 tx = _mm256_mul_ps(fscal,dx33);
1988 ty = _mm256_mul_ps(fscal,dy33);
1989 tz = _mm256_mul_ps(fscal,dz33);
1991 /* Update vectorial force */
1992 fix3 = _mm256_add_ps(fix3,tx);
1993 fiy3 = _mm256_add_ps(fiy3,ty);
1994 fiz3 = _mm256_add_ps(fiz3,tz);
1996 fjx3 = _mm256_add_ps(fjx3,tx);
1997 fjy3 = _mm256_add_ps(fjy3,ty);
1998 fjz3 = _mm256_add_ps(fjz3,tz);
2002 fjptrA = f+j_coord_offsetA;
2003 fjptrB = f+j_coord_offsetB;
2004 fjptrC = f+j_coord_offsetC;
2005 fjptrD = f+j_coord_offsetD;
2006 fjptrE = f+j_coord_offsetE;
2007 fjptrF = f+j_coord_offsetF;
2008 fjptrG = f+j_coord_offsetG;
2009 fjptrH = f+j_coord_offsetH;
2011 gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
2012 fjptrE+DIM,fjptrF+DIM,fjptrG+DIM,fjptrH+DIM,
2013 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2015 /* Inner loop uses 531 flops */
2018 if(jidx<j_index_end)
2021 /* Get j neighbor index, and coordinate index */
2022 jnrlistA = jjnr[jidx];
2023 jnrlistB = jjnr[jidx+1];
2024 jnrlistC = jjnr[jidx+2];
2025 jnrlistD = jjnr[jidx+3];
2026 jnrlistE = jjnr[jidx+4];
2027 jnrlistF = jjnr[jidx+5];
2028 jnrlistG = jjnr[jidx+6];
2029 jnrlistH = jjnr[jidx+7];
2030 /* Sign of each element will be negative for non-real atoms.
2031 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
2032 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
2034 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
2035 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
2037 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
2038 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
2039 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
2040 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
2041 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
2042 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
2043 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
2044 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
2045 j_coord_offsetA = DIM*jnrA;
2046 j_coord_offsetB = DIM*jnrB;
2047 j_coord_offsetC = DIM*jnrC;
2048 j_coord_offsetD = DIM*jnrD;
2049 j_coord_offsetE = DIM*jnrE;
2050 j_coord_offsetF = DIM*jnrF;
2051 j_coord_offsetG = DIM*jnrG;
2052 j_coord_offsetH = DIM*jnrH;
2054 /* load j atom coordinates */
2055 gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
2056 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
2057 x+j_coord_offsetE+DIM,x+j_coord_offsetF+DIM,
2058 x+j_coord_offsetG+DIM,x+j_coord_offsetH+DIM,
2059 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
2061 /* Calculate displacement vector */
2062 dx11 = _mm256_sub_ps(ix1,jx1);
2063 dy11 = _mm256_sub_ps(iy1,jy1);
2064 dz11 = _mm256_sub_ps(iz1,jz1);
2065 dx12 = _mm256_sub_ps(ix1,jx2);
2066 dy12 = _mm256_sub_ps(iy1,jy2);
2067 dz12 = _mm256_sub_ps(iz1,jz2);
2068 dx13 = _mm256_sub_ps(ix1,jx3);
2069 dy13 = _mm256_sub_ps(iy1,jy3);
2070 dz13 = _mm256_sub_ps(iz1,jz3);
2071 dx21 = _mm256_sub_ps(ix2,jx1);
2072 dy21 = _mm256_sub_ps(iy2,jy1);
2073 dz21 = _mm256_sub_ps(iz2,jz1);
2074 dx22 = _mm256_sub_ps(ix2,jx2);
2075 dy22 = _mm256_sub_ps(iy2,jy2);
2076 dz22 = _mm256_sub_ps(iz2,jz2);
2077 dx23 = _mm256_sub_ps(ix2,jx3);
2078 dy23 = _mm256_sub_ps(iy2,jy3);
2079 dz23 = _mm256_sub_ps(iz2,jz3);
2080 dx31 = _mm256_sub_ps(ix3,jx1);
2081 dy31 = _mm256_sub_ps(iy3,jy1);
2082 dz31 = _mm256_sub_ps(iz3,jz1);
2083 dx32 = _mm256_sub_ps(ix3,jx2);
2084 dy32 = _mm256_sub_ps(iy3,jy2);
2085 dz32 = _mm256_sub_ps(iz3,jz2);
2086 dx33 = _mm256_sub_ps(ix3,jx3);
2087 dy33 = _mm256_sub_ps(iy3,jy3);
2088 dz33 = _mm256_sub_ps(iz3,jz3);
2090 /* Calculate squared distance and things based on it */
2091 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
2092 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
2093 rsq13 = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
2094 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
2095 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
2096 rsq23 = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
2097 rsq31 = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
2098 rsq32 = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
2099 rsq33 = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
2101 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
2102 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
2103 rinv13 = gmx_mm256_invsqrt_ps(rsq13);
2104 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
2105 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
2106 rinv23 = gmx_mm256_invsqrt_ps(rsq23);
2107 rinv31 = gmx_mm256_invsqrt_ps(rsq31);
2108 rinv32 = gmx_mm256_invsqrt_ps(rsq32);
2109 rinv33 = gmx_mm256_invsqrt_ps(rsq33);
2111 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
2112 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
2113 rinvsq13 = _mm256_mul_ps(rinv13,rinv13);
2114 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
2115 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
2116 rinvsq23 = _mm256_mul_ps(rinv23,rinv23);
2117 rinvsq31 = _mm256_mul_ps(rinv31,rinv31);
2118 rinvsq32 = _mm256_mul_ps(rinv32,rinv32);
2119 rinvsq33 = _mm256_mul_ps(rinv33,rinv33);
2121 fjx1 = _mm256_setzero_ps();
2122 fjy1 = _mm256_setzero_ps();
2123 fjz1 = _mm256_setzero_ps();
2124 fjx2 = _mm256_setzero_ps();
2125 fjy2 = _mm256_setzero_ps();
2126 fjz2 = _mm256_setzero_ps();
2127 fjx3 = _mm256_setzero_ps();
2128 fjy3 = _mm256_setzero_ps();
2129 fjz3 = _mm256_setzero_ps();
2131 /**************************
2132 * CALCULATE INTERACTIONS *
2133 **************************/
2135 if (gmx_mm256_any_lt(rsq11,rcutoff2))
2138 r11 = _mm256_mul_ps(rsq11,rinv11);
2139 r11 = _mm256_andnot_ps(dummy_mask,r11);
2141 /* EWALD ELECTROSTATICS */
2143 /* Analytical PME correction */
2144 zeta2 = _mm256_mul_ps(beta2,rsq11);
2145 rinv3 = _mm256_mul_ps(rinvsq11,rinv11);
2146 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
2147 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2148 felec = _mm256_mul_ps(qq11,felec);
2150 cutoff_mask = _mm256_cmp_ps(rsq11,rcutoff2,_CMP_LT_OQ);
2154 fscal = _mm256_and_ps(fscal,cutoff_mask);
2156 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2158 /* Calculate temporary vectorial force */
2159 tx = _mm256_mul_ps(fscal,dx11);
2160 ty = _mm256_mul_ps(fscal,dy11);
2161 tz = _mm256_mul_ps(fscal,dz11);
2163 /* Update vectorial force */
2164 fix1 = _mm256_add_ps(fix1,tx);
2165 fiy1 = _mm256_add_ps(fiy1,ty);
2166 fiz1 = _mm256_add_ps(fiz1,tz);
2168 fjx1 = _mm256_add_ps(fjx1,tx);
2169 fjy1 = _mm256_add_ps(fjy1,ty);
2170 fjz1 = _mm256_add_ps(fjz1,tz);
2174 /**************************
2175 * CALCULATE INTERACTIONS *
2176 **************************/
2178 if (gmx_mm256_any_lt(rsq12,rcutoff2))
2181 r12 = _mm256_mul_ps(rsq12,rinv12);
2182 r12 = _mm256_andnot_ps(dummy_mask,r12);
2184 /* EWALD ELECTROSTATICS */
2186 /* Analytical PME correction */
2187 zeta2 = _mm256_mul_ps(beta2,rsq12);
2188 rinv3 = _mm256_mul_ps(rinvsq12,rinv12);
2189 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
2190 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2191 felec = _mm256_mul_ps(qq12,felec);
2193 cutoff_mask = _mm256_cmp_ps(rsq12,rcutoff2,_CMP_LT_OQ);
2197 fscal = _mm256_and_ps(fscal,cutoff_mask);
2199 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2201 /* Calculate temporary vectorial force */
2202 tx = _mm256_mul_ps(fscal,dx12);
2203 ty = _mm256_mul_ps(fscal,dy12);
2204 tz = _mm256_mul_ps(fscal,dz12);
2206 /* Update vectorial force */
2207 fix1 = _mm256_add_ps(fix1,tx);
2208 fiy1 = _mm256_add_ps(fiy1,ty);
2209 fiz1 = _mm256_add_ps(fiz1,tz);
2211 fjx2 = _mm256_add_ps(fjx2,tx);
2212 fjy2 = _mm256_add_ps(fjy2,ty);
2213 fjz2 = _mm256_add_ps(fjz2,tz);
2217 /**************************
2218 * CALCULATE INTERACTIONS *
2219 **************************/
2221 if (gmx_mm256_any_lt(rsq13,rcutoff2))
2224 r13 = _mm256_mul_ps(rsq13,rinv13);
2225 r13 = _mm256_andnot_ps(dummy_mask,r13);
2227 /* EWALD ELECTROSTATICS */
2229 /* Analytical PME correction */
2230 zeta2 = _mm256_mul_ps(beta2,rsq13);
2231 rinv3 = _mm256_mul_ps(rinvsq13,rinv13);
2232 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
2233 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2234 felec = _mm256_mul_ps(qq13,felec);
2236 cutoff_mask = _mm256_cmp_ps(rsq13,rcutoff2,_CMP_LT_OQ);
2240 fscal = _mm256_and_ps(fscal,cutoff_mask);
2242 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2244 /* Calculate temporary vectorial force */
2245 tx = _mm256_mul_ps(fscal,dx13);
2246 ty = _mm256_mul_ps(fscal,dy13);
2247 tz = _mm256_mul_ps(fscal,dz13);
2249 /* Update vectorial force */
2250 fix1 = _mm256_add_ps(fix1,tx);
2251 fiy1 = _mm256_add_ps(fiy1,ty);
2252 fiz1 = _mm256_add_ps(fiz1,tz);
2254 fjx3 = _mm256_add_ps(fjx3,tx);
2255 fjy3 = _mm256_add_ps(fjy3,ty);
2256 fjz3 = _mm256_add_ps(fjz3,tz);
2260 /**************************
2261 * CALCULATE INTERACTIONS *
2262 **************************/
2264 if (gmx_mm256_any_lt(rsq21,rcutoff2))
2267 r21 = _mm256_mul_ps(rsq21,rinv21);
2268 r21 = _mm256_andnot_ps(dummy_mask,r21);
2270 /* EWALD ELECTROSTATICS */
2272 /* Analytical PME correction */
2273 zeta2 = _mm256_mul_ps(beta2,rsq21);
2274 rinv3 = _mm256_mul_ps(rinvsq21,rinv21);
2275 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
2276 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2277 felec = _mm256_mul_ps(qq21,felec);
2279 cutoff_mask = _mm256_cmp_ps(rsq21,rcutoff2,_CMP_LT_OQ);
2283 fscal = _mm256_and_ps(fscal,cutoff_mask);
2285 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2287 /* Calculate temporary vectorial force */
2288 tx = _mm256_mul_ps(fscal,dx21);
2289 ty = _mm256_mul_ps(fscal,dy21);
2290 tz = _mm256_mul_ps(fscal,dz21);
2292 /* Update vectorial force */
2293 fix2 = _mm256_add_ps(fix2,tx);
2294 fiy2 = _mm256_add_ps(fiy2,ty);
2295 fiz2 = _mm256_add_ps(fiz2,tz);
2297 fjx1 = _mm256_add_ps(fjx1,tx);
2298 fjy1 = _mm256_add_ps(fjy1,ty);
2299 fjz1 = _mm256_add_ps(fjz1,tz);
2303 /**************************
2304 * CALCULATE INTERACTIONS *
2305 **************************/
2307 if (gmx_mm256_any_lt(rsq22,rcutoff2))
2310 r22 = _mm256_mul_ps(rsq22,rinv22);
2311 r22 = _mm256_andnot_ps(dummy_mask,r22);
2313 /* EWALD ELECTROSTATICS */
2315 /* Analytical PME correction */
2316 zeta2 = _mm256_mul_ps(beta2,rsq22);
2317 rinv3 = _mm256_mul_ps(rinvsq22,rinv22);
2318 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
2319 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2320 felec = _mm256_mul_ps(qq22,felec);
2322 cutoff_mask = _mm256_cmp_ps(rsq22,rcutoff2,_CMP_LT_OQ);
2326 fscal = _mm256_and_ps(fscal,cutoff_mask);
2328 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2330 /* Calculate temporary vectorial force */
2331 tx = _mm256_mul_ps(fscal,dx22);
2332 ty = _mm256_mul_ps(fscal,dy22);
2333 tz = _mm256_mul_ps(fscal,dz22);
2335 /* Update vectorial force */
2336 fix2 = _mm256_add_ps(fix2,tx);
2337 fiy2 = _mm256_add_ps(fiy2,ty);
2338 fiz2 = _mm256_add_ps(fiz2,tz);
2340 fjx2 = _mm256_add_ps(fjx2,tx);
2341 fjy2 = _mm256_add_ps(fjy2,ty);
2342 fjz2 = _mm256_add_ps(fjz2,tz);
2346 /**************************
2347 * CALCULATE INTERACTIONS *
2348 **************************/
2350 if (gmx_mm256_any_lt(rsq23,rcutoff2))
2353 r23 = _mm256_mul_ps(rsq23,rinv23);
2354 r23 = _mm256_andnot_ps(dummy_mask,r23);
2356 /* EWALD ELECTROSTATICS */
2358 /* Analytical PME correction */
2359 zeta2 = _mm256_mul_ps(beta2,rsq23);
2360 rinv3 = _mm256_mul_ps(rinvsq23,rinv23);
2361 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
2362 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2363 felec = _mm256_mul_ps(qq23,felec);
2365 cutoff_mask = _mm256_cmp_ps(rsq23,rcutoff2,_CMP_LT_OQ);
2369 fscal = _mm256_and_ps(fscal,cutoff_mask);
2371 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2373 /* Calculate temporary vectorial force */
2374 tx = _mm256_mul_ps(fscal,dx23);
2375 ty = _mm256_mul_ps(fscal,dy23);
2376 tz = _mm256_mul_ps(fscal,dz23);
2378 /* Update vectorial force */
2379 fix2 = _mm256_add_ps(fix2,tx);
2380 fiy2 = _mm256_add_ps(fiy2,ty);
2381 fiz2 = _mm256_add_ps(fiz2,tz);
2383 fjx3 = _mm256_add_ps(fjx3,tx);
2384 fjy3 = _mm256_add_ps(fjy3,ty);
2385 fjz3 = _mm256_add_ps(fjz3,tz);
2389 /**************************
2390 * CALCULATE INTERACTIONS *
2391 **************************/
2393 if (gmx_mm256_any_lt(rsq31,rcutoff2))
2396 r31 = _mm256_mul_ps(rsq31,rinv31);
2397 r31 = _mm256_andnot_ps(dummy_mask,r31);
2399 /* EWALD ELECTROSTATICS */
2401 /* Analytical PME correction */
2402 zeta2 = _mm256_mul_ps(beta2,rsq31);
2403 rinv3 = _mm256_mul_ps(rinvsq31,rinv31);
2404 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
2405 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2406 felec = _mm256_mul_ps(qq31,felec);
2408 cutoff_mask = _mm256_cmp_ps(rsq31,rcutoff2,_CMP_LT_OQ);
2412 fscal = _mm256_and_ps(fscal,cutoff_mask);
2414 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2416 /* Calculate temporary vectorial force */
2417 tx = _mm256_mul_ps(fscal,dx31);
2418 ty = _mm256_mul_ps(fscal,dy31);
2419 tz = _mm256_mul_ps(fscal,dz31);
2421 /* Update vectorial force */
2422 fix3 = _mm256_add_ps(fix3,tx);
2423 fiy3 = _mm256_add_ps(fiy3,ty);
2424 fiz3 = _mm256_add_ps(fiz3,tz);
2426 fjx1 = _mm256_add_ps(fjx1,tx);
2427 fjy1 = _mm256_add_ps(fjy1,ty);
2428 fjz1 = _mm256_add_ps(fjz1,tz);
2432 /**************************
2433 * CALCULATE INTERACTIONS *
2434 **************************/
2436 if (gmx_mm256_any_lt(rsq32,rcutoff2))
2439 r32 = _mm256_mul_ps(rsq32,rinv32);
2440 r32 = _mm256_andnot_ps(dummy_mask,r32);
2442 /* EWALD ELECTROSTATICS */
2444 /* Analytical PME correction */
2445 zeta2 = _mm256_mul_ps(beta2,rsq32);
2446 rinv3 = _mm256_mul_ps(rinvsq32,rinv32);
2447 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
2448 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2449 felec = _mm256_mul_ps(qq32,felec);
2451 cutoff_mask = _mm256_cmp_ps(rsq32,rcutoff2,_CMP_LT_OQ);
2455 fscal = _mm256_and_ps(fscal,cutoff_mask);
2457 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2459 /* Calculate temporary vectorial force */
2460 tx = _mm256_mul_ps(fscal,dx32);
2461 ty = _mm256_mul_ps(fscal,dy32);
2462 tz = _mm256_mul_ps(fscal,dz32);
2464 /* Update vectorial force */
2465 fix3 = _mm256_add_ps(fix3,tx);
2466 fiy3 = _mm256_add_ps(fiy3,ty);
2467 fiz3 = _mm256_add_ps(fiz3,tz);
2469 fjx2 = _mm256_add_ps(fjx2,tx);
2470 fjy2 = _mm256_add_ps(fjy2,ty);
2471 fjz2 = _mm256_add_ps(fjz2,tz);
2475 /**************************
2476 * CALCULATE INTERACTIONS *
2477 **************************/
2479 if (gmx_mm256_any_lt(rsq33,rcutoff2))
2482 r33 = _mm256_mul_ps(rsq33,rinv33);
2483 r33 = _mm256_andnot_ps(dummy_mask,r33);
2485 /* EWALD ELECTROSTATICS */
2487 /* Analytical PME correction */
2488 zeta2 = _mm256_mul_ps(beta2,rsq33);
2489 rinv3 = _mm256_mul_ps(rinvsq33,rinv33);
2490 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
2491 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2492 felec = _mm256_mul_ps(qq33,felec);
2494 cutoff_mask = _mm256_cmp_ps(rsq33,rcutoff2,_CMP_LT_OQ);
2498 fscal = _mm256_and_ps(fscal,cutoff_mask);
2500 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2502 /* Calculate temporary vectorial force */
2503 tx = _mm256_mul_ps(fscal,dx33);
2504 ty = _mm256_mul_ps(fscal,dy33);
2505 tz = _mm256_mul_ps(fscal,dz33);
2507 /* Update vectorial force */
2508 fix3 = _mm256_add_ps(fix3,tx);
2509 fiy3 = _mm256_add_ps(fiy3,ty);
2510 fiz3 = _mm256_add_ps(fiz3,tz);
2512 fjx3 = _mm256_add_ps(fjx3,tx);
2513 fjy3 = _mm256_add_ps(fjy3,ty);
2514 fjz3 = _mm256_add_ps(fjz3,tz);
2518 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2519 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2520 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2521 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2522 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
2523 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
2524 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
2525 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
2527 gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
2528 fjptrE+DIM,fjptrF+DIM,fjptrG+DIM,fjptrH+DIM,
2529 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2531 /* Inner loop uses 540 flops */
2534 /* End of innermost loop */
2536 gmx_mm256_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2537 f+i_coord_offset+DIM,fshift+i_shift_offset);
2539 /* Increment number of inner iterations */
2540 inneriter += j_index_end - j_index_start;
2542 /* Outer loop uses 18 flops */
2545 /* Increment number of outer iterations */
2548 /* Update outer/inner flops */
2550 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_F,outeriter*18 + inneriter*540);