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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 "gromacs/legacyheaders/types/simple.h"
46 #include "gromacs/math/vec.h"
47 #include "gromacs/legacyheaders/nrnb.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_ElecEw_VdwNone_GeomW4W4_VF_avx_256_single
54 * Electrostatics interaction: Ewald
55 * VdW interaction: None
56 * Geometry: Water4-Water4
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecEw_VdwNone_GeomW4W4_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 vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D,vdwjidx1E,vdwjidx1F,vdwjidx1G,vdwjidx1H;
95 __m256 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
96 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D,vdwjidx2E,vdwjidx2F,vdwjidx2G,vdwjidx2H;
97 __m256 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
98 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D,vdwjidx3E,vdwjidx3F,vdwjidx3G,vdwjidx3H;
99 __m256 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
100 __m256 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
101 __m256 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
102 __m256 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
103 __m256 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
104 __m256 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
105 __m256 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
106 __m256 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
107 __m256 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
108 __m256 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
109 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
112 __m128i ewitab_lo,ewitab_hi;
113 __m256 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
114 __m256 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
116 __m256 dummy_mask,cutoff_mask;
117 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
118 __m256 one = _mm256_set1_ps(1.0);
119 __m256 two = _mm256_set1_ps(2.0);
125 jindex = nlist->jindex;
127 shiftidx = nlist->shift;
129 shiftvec = fr->shift_vec[0];
130 fshift = fr->fshift[0];
131 facel = _mm256_set1_ps(fr->epsfac);
132 charge = mdatoms->chargeA;
134 sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
135 beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
136 beta2 = _mm256_mul_ps(beta,beta);
137 beta3 = _mm256_mul_ps(beta,beta2);
139 ewtab = fr->ic->tabq_coul_FDV0;
140 ewtabscale = _mm256_set1_ps(fr->ic->tabq_scale);
141 ewtabhalfspace = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
143 /* Setup water-specific parameters */
144 inr = nlist->iinr[0];
145 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
146 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
147 iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
149 jq1 = _mm256_set1_ps(charge[inr+1]);
150 jq2 = _mm256_set1_ps(charge[inr+2]);
151 jq3 = _mm256_set1_ps(charge[inr+3]);
152 qq11 = _mm256_mul_ps(iq1,jq1);
153 qq12 = _mm256_mul_ps(iq1,jq2);
154 qq13 = _mm256_mul_ps(iq1,jq3);
155 qq21 = _mm256_mul_ps(iq2,jq1);
156 qq22 = _mm256_mul_ps(iq2,jq2);
157 qq23 = _mm256_mul_ps(iq2,jq3);
158 qq31 = _mm256_mul_ps(iq3,jq1);
159 qq32 = _mm256_mul_ps(iq3,jq2);
160 qq33 = _mm256_mul_ps(iq3,jq3);
162 /* Avoid stupid compiler warnings */
163 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
176 for(iidx=0;iidx<4*DIM;iidx++)
181 /* Start outer loop over neighborlists */
182 for(iidx=0; iidx<nri; iidx++)
184 /* Load shift vector for this list */
185 i_shift_offset = DIM*shiftidx[iidx];
187 /* Load limits for loop over neighbors */
188 j_index_start = jindex[iidx];
189 j_index_end = jindex[iidx+1];
191 /* Get outer coordinate index */
193 i_coord_offset = DIM*inr;
195 /* Load i particle coords and add shift vector */
196 gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
197 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
199 fix1 = _mm256_setzero_ps();
200 fiy1 = _mm256_setzero_ps();
201 fiz1 = _mm256_setzero_ps();
202 fix2 = _mm256_setzero_ps();
203 fiy2 = _mm256_setzero_ps();
204 fiz2 = _mm256_setzero_ps();
205 fix3 = _mm256_setzero_ps();
206 fiy3 = _mm256_setzero_ps();
207 fiz3 = _mm256_setzero_ps();
209 /* Reset potential sums */
210 velecsum = _mm256_setzero_ps();
212 /* Start inner kernel loop */
213 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
216 /* Get j neighbor index, and coordinate index */
225 j_coord_offsetA = DIM*jnrA;
226 j_coord_offsetB = DIM*jnrB;
227 j_coord_offsetC = DIM*jnrC;
228 j_coord_offsetD = DIM*jnrD;
229 j_coord_offsetE = DIM*jnrE;
230 j_coord_offsetF = DIM*jnrF;
231 j_coord_offsetG = DIM*jnrG;
232 j_coord_offsetH = DIM*jnrH;
234 /* load j atom coordinates */
235 gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
236 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
237 x+j_coord_offsetE+DIM,x+j_coord_offsetF+DIM,
238 x+j_coord_offsetG+DIM,x+j_coord_offsetH+DIM,
239 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
241 /* Calculate displacement vector */
242 dx11 = _mm256_sub_ps(ix1,jx1);
243 dy11 = _mm256_sub_ps(iy1,jy1);
244 dz11 = _mm256_sub_ps(iz1,jz1);
245 dx12 = _mm256_sub_ps(ix1,jx2);
246 dy12 = _mm256_sub_ps(iy1,jy2);
247 dz12 = _mm256_sub_ps(iz1,jz2);
248 dx13 = _mm256_sub_ps(ix1,jx3);
249 dy13 = _mm256_sub_ps(iy1,jy3);
250 dz13 = _mm256_sub_ps(iz1,jz3);
251 dx21 = _mm256_sub_ps(ix2,jx1);
252 dy21 = _mm256_sub_ps(iy2,jy1);
253 dz21 = _mm256_sub_ps(iz2,jz1);
254 dx22 = _mm256_sub_ps(ix2,jx2);
255 dy22 = _mm256_sub_ps(iy2,jy2);
256 dz22 = _mm256_sub_ps(iz2,jz2);
257 dx23 = _mm256_sub_ps(ix2,jx3);
258 dy23 = _mm256_sub_ps(iy2,jy3);
259 dz23 = _mm256_sub_ps(iz2,jz3);
260 dx31 = _mm256_sub_ps(ix3,jx1);
261 dy31 = _mm256_sub_ps(iy3,jy1);
262 dz31 = _mm256_sub_ps(iz3,jz1);
263 dx32 = _mm256_sub_ps(ix3,jx2);
264 dy32 = _mm256_sub_ps(iy3,jy2);
265 dz32 = _mm256_sub_ps(iz3,jz2);
266 dx33 = _mm256_sub_ps(ix3,jx3);
267 dy33 = _mm256_sub_ps(iy3,jy3);
268 dz33 = _mm256_sub_ps(iz3,jz3);
270 /* Calculate squared distance and things based on it */
271 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
272 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
273 rsq13 = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
274 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
275 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
276 rsq23 = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
277 rsq31 = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
278 rsq32 = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
279 rsq33 = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
281 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
282 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
283 rinv13 = gmx_mm256_invsqrt_ps(rsq13);
284 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
285 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
286 rinv23 = gmx_mm256_invsqrt_ps(rsq23);
287 rinv31 = gmx_mm256_invsqrt_ps(rsq31);
288 rinv32 = gmx_mm256_invsqrt_ps(rsq32);
289 rinv33 = gmx_mm256_invsqrt_ps(rsq33);
291 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
292 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
293 rinvsq13 = _mm256_mul_ps(rinv13,rinv13);
294 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
295 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
296 rinvsq23 = _mm256_mul_ps(rinv23,rinv23);
297 rinvsq31 = _mm256_mul_ps(rinv31,rinv31);
298 rinvsq32 = _mm256_mul_ps(rinv32,rinv32);
299 rinvsq33 = _mm256_mul_ps(rinv33,rinv33);
301 fjx1 = _mm256_setzero_ps();
302 fjy1 = _mm256_setzero_ps();
303 fjz1 = _mm256_setzero_ps();
304 fjx2 = _mm256_setzero_ps();
305 fjy2 = _mm256_setzero_ps();
306 fjz2 = _mm256_setzero_ps();
307 fjx3 = _mm256_setzero_ps();
308 fjy3 = _mm256_setzero_ps();
309 fjz3 = _mm256_setzero_ps();
311 /**************************
312 * CALCULATE INTERACTIONS *
313 **************************/
315 r11 = _mm256_mul_ps(rsq11,rinv11);
317 /* EWALD ELECTROSTATICS */
319 /* Analytical PME correction */
320 zeta2 = _mm256_mul_ps(beta2,rsq11);
321 rinv3 = _mm256_mul_ps(rinvsq11,rinv11);
322 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
323 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
324 felec = _mm256_mul_ps(qq11,felec);
325 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
326 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
327 velec = _mm256_sub_ps(rinv11,pmecorrV);
328 velec = _mm256_mul_ps(qq11,velec);
330 /* Update potential sum for this i atom from the interaction with this j atom. */
331 velecsum = _mm256_add_ps(velecsum,velec);
335 /* Calculate temporary vectorial force */
336 tx = _mm256_mul_ps(fscal,dx11);
337 ty = _mm256_mul_ps(fscal,dy11);
338 tz = _mm256_mul_ps(fscal,dz11);
340 /* Update vectorial force */
341 fix1 = _mm256_add_ps(fix1,tx);
342 fiy1 = _mm256_add_ps(fiy1,ty);
343 fiz1 = _mm256_add_ps(fiz1,tz);
345 fjx1 = _mm256_add_ps(fjx1,tx);
346 fjy1 = _mm256_add_ps(fjy1,ty);
347 fjz1 = _mm256_add_ps(fjz1,tz);
349 /**************************
350 * CALCULATE INTERACTIONS *
351 **************************/
353 r12 = _mm256_mul_ps(rsq12,rinv12);
355 /* EWALD ELECTROSTATICS */
357 /* Analytical PME correction */
358 zeta2 = _mm256_mul_ps(beta2,rsq12);
359 rinv3 = _mm256_mul_ps(rinvsq12,rinv12);
360 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
361 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
362 felec = _mm256_mul_ps(qq12,felec);
363 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
364 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
365 velec = _mm256_sub_ps(rinv12,pmecorrV);
366 velec = _mm256_mul_ps(qq12,velec);
368 /* Update potential sum for this i atom from the interaction with this j atom. */
369 velecsum = _mm256_add_ps(velecsum,velec);
373 /* Calculate temporary vectorial force */
374 tx = _mm256_mul_ps(fscal,dx12);
375 ty = _mm256_mul_ps(fscal,dy12);
376 tz = _mm256_mul_ps(fscal,dz12);
378 /* Update vectorial force */
379 fix1 = _mm256_add_ps(fix1,tx);
380 fiy1 = _mm256_add_ps(fiy1,ty);
381 fiz1 = _mm256_add_ps(fiz1,tz);
383 fjx2 = _mm256_add_ps(fjx2,tx);
384 fjy2 = _mm256_add_ps(fjy2,ty);
385 fjz2 = _mm256_add_ps(fjz2,tz);
387 /**************************
388 * CALCULATE INTERACTIONS *
389 **************************/
391 r13 = _mm256_mul_ps(rsq13,rinv13);
393 /* EWALD ELECTROSTATICS */
395 /* Analytical PME correction */
396 zeta2 = _mm256_mul_ps(beta2,rsq13);
397 rinv3 = _mm256_mul_ps(rinvsq13,rinv13);
398 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
399 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
400 felec = _mm256_mul_ps(qq13,felec);
401 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
402 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
403 velec = _mm256_sub_ps(rinv13,pmecorrV);
404 velec = _mm256_mul_ps(qq13,velec);
406 /* Update potential sum for this i atom from the interaction with this j atom. */
407 velecsum = _mm256_add_ps(velecsum,velec);
411 /* Calculate temporary vectorial force */
412 tx = _mm256_mul_ps(fscal,dx13);
413 ty = _mm256_mul_ps(fscal,dy13);
414 tz = _mm256_mul_ps(fscal,dz13);
416 /* Update vectorial force */
417 fix1 = _mm256_add_ps(fix1,tx);
418 fiy1 = _mm256_add_ps(fiy1,ty);
419 fiz1 = _mm256_add_ps(fiz1,tz);
421 fjx3 = _mm256_add_ps(fjx3,tx);
422 fjy3 = _mm256_add_ps(fjy3,ty);
423 fjz3 = _mm256_add_ps(fjz3,tz);
425 /**************************
426 * CALCULATE INTERACTIONS *
427 **************************/
429 r21 = _mm256_mul_ps(rsq21,rinv21);
431 /* EWALD ELECTROSTATICS */
433 /* Analytical PME correction */
434 zeta2 = _mm256_mul_ps(beta2,rsq21);
435 rinv3 = _mm256_mul_ps(rinvsq21,rinv21);
436 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
437 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
438 felec = _mm256_mul_ps(qq21,felec);
439 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
440 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
441 velec = _mm256_sub_ps(rinv21,pmecorrV);
442 velec = _mm256_mul_ps(qq21,velec);
444 /* Update potential sum for this i atom from the interaction with this j atom. */
445 velecsum = _mm256_add_ps(velecsum,velec);
449 /* Calculate temporary vectorial force */
450 tx = _mm256_mul_ps(fscal,dx21);
451 ty = _mm256_mul_ps(fscal,dy21);
452 tz = _mm256_mul_ps(fscal,dz21);
454 /* Update vectorial force */
455 fix2 = _mm256_add_ps(fix2,tx);
456 fiy2 = _mm256_add_ps(fiy2,ty);
457 fiz2 = _mm256_add_ps(fiz2,tz);
459 fjx1 = _mm256_add_ps(fjx1,tx);
460 fjy1 = _mm256_add_ps(fjy1,ty);
461 fjz1 = _mm256_add_ps(fjz1,tz);
463 /**************************
464 * CALCULATE INTERACTIONS *
465 **************************/
467 r22 = _mm256_mul_ps(rsq22,rinv22);
469 /* EWALD ELECTROSTATICS */
471 /* Analytical PME correction */
472 zeta2 = _mm256_mul_ps(beta2,rsq22);
473 rinv3 = _mm256_mul_ps(rinvsq22,rinv22);
474 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
475 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
476 felec = _mm256_mul_ps(qq22,felec);
477 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
478 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
479 velec = _mm256_sub_ps(rinv22,pmecorrV);
480 velec = _mm256_mul_ps(qq22,velec);
482 /* Update potential sum for this i atom from the interaction with this j atom. */
483 velecsum = _mm256_add_ps(velecsum,velec);
487 /* Calculate temporary vectorial force */
488 tx = _mm256_mul_ps(fscal,dx22);
489 ty = _mm256_mul_ps(fscal,dy22);
490 tz = _mm256_mul_ps(fscal,dz22);
492 /* Update vectorial force */
493 fix2 = _mm256_add_ps(fix2,tx);
494 fiy2 = _mm256_add_ps(fiy2,ty);
495 fiz2 = _mm256_add_ps(fiz2,tz);
497 fjx2 = _mm256_add_ps(fjx2,tx);
498 fjy2 = _mm256_add_ps(fjy2,ty);
499 fjz2 = _mm256_add_ps(fjz2,tz);
501 /**************************
502 * CALCULATE INTERACTIONS *
503 **************************/
505 r23 = _mm256_mul_ps(rsq23,rinv23);
507 /* EWALD ELECTROSTATICS */
509 /* Analytical PME correction */
510 zeta2 = _mm256_mul_ps(beta2,rsq23);
511 rinv3 = _mm256_mul_ps(rinvsq23,rinv23);
512 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
513 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
514 felec = _mm256_mul_ps(qq23,felec);
515 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
516 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
517 velec = _mm256_sub_ps(rinv23,pmecorrV);
518 velec = _mm256_mul_ps(qq23,velec);
520 /* Update potential sum for this i atom from the interaction with this j atom. */
521 velecsum = _mm256_add_ps(velecsum,velec);
525 /* Calculate temporary vectorial force */
526 tx = _mm256_mul_ps(fscal,dx23);
527 ty = _mm256_mul_ps(fscal,dy23);
528 tz = _mm256_mul_ps(fscal,dz23);
530 /* Update vectorial force */
531 fix2 = _mm256_add_ps(fix2,tx);
532 fiy2 = _mm256_add_ps(fiy2,ty);
533 fiz2 = _mm256_add_ps(fiz2,tz);
535 fjx3 = _mm256_add_ps(fjx3,tx);
536 fjy3 = _mm256_add_ps(fjy3,ty);
537 fjz3 = _mm256_add_ps(fjz3,tz);
539 /**************************
540 * CALCULATE INTERACTIONS *
541 **************************/
543 r31 = _mm256_mul_ps(rsq31,rinv31);
545 /* EWALD ELECTROSTATICS */
547 /* Analytical PME correction */
548 zeta2 = _mm256_mul_ps(beta2,rsq31);
549 rinv3 = _mm256_mul_ps(rinvsq31,rinv31);
550 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
551 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
552 felec = _mm256_mul_ps(qq31,felec);
553 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
554 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
555 velec = _mm256_sub_ps(rinv31,pmecorrV);
556 velec = _mm256_mul_ps(qq31,velec);
558 /* Update potential sum for this i atom from the interaction with this j atom. */
559 velecsum = _mm256_add_ps(velecsum,velec);
563 /* Calculate temporary vectorial force */
564 tx = _mm256_mul_ps(fscal,dx31);
565 ty = _mm256_mul_ps(fscal,dy31);
566 tz = _mm256_mul_ps(fscal,dz31);
568 /* Update vectorial force */
569 fix3 = _mm256_add_ps(fix3,tx);
570 fiy3 = _mm256_add_ps(fiy3,ty);
571 fiz3 = _mm256_add_ps(fiz3,tz);
573 fjx1 = _mm256_add_ps(fjx1,tx);
574 fjy1 = _mm256_add_ps(fjy1,ty);
575 fjz1 = _mm256_add_ps(fjz1,tz);
577 /**************************
578 * CALCULATE INTERACTIONS *
579 **************************/
581 r32 = _mm256_mul_ps(rsq32,rinv32);
583 /* EWALD ELECTROSTATICS */
585 /* Analytical PME correction */
586 zeta2 = _mm256_mul_ps(beta2,rsq32);
587 rinv3 = _mm256_mul_ps(rinvsq32,rinv32);
588 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
589 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
590 felec = _mm256_mul_ps(qq32,felec);
591 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
592 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
593 velec = _mm256_sub_ps(rinv32,pmecorrV);
594 velec = _mm256_mul_ps(qq32,velec);
596 /* Update potential sum for this i atom from the interaction with this j atom. */
597 velecsum = _mm256_add_ps(velecsum,velec);
601 /* Calculate temporary vectorial force */
602 tx = _mm256_mul_ps(fscal,dx32);
603 ty = _mm256_mul_ps(fscal,dy32);
604 tz = _mm256_mul_ps(fscal,dz32);
606 /* Update vectorial force */
607 fix3 = _mm256_add_ps(fix3,tx);
608 fiy3 = _mm256_add_ps(fiy3,ty);
609 fiz3 = _mm256_add_ps(fiz3,tz);
611 fjx2 = _mm256_add_ps(fjx2,tx);
612 fjy2 = _mm256_add_ps(fjy2,ty);
613 fjz2 = _mm256_add_ps(fjz2,tz);
615 /**************************
616 * CALCULATE INTERACTIONS *
617 **************************/
619 r33 = _mm256_mul_ps(rsq33,rinv33);
621 /* EWALD ELECTROSTATICS */
623 /* Analytical PME correction */
624 zeta2 = _mm256_mul_ps(beta2,rsq33);
625 rinv3 = _mm256_mul_ps(rinvsq33,rinv33);
626 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
627 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
628 felec = _mm256_mul_ps(qq33,felec);
629 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
630 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
631 velec = _mm256_sub_ps(rinv33,pmecorrV);
632 velec = _mm256_mul_ps(qq33,velec);
634 /* Update potential sum for this i atom from the interaction with this j atom. */
635 velecsum = _mm256_add_ps(velecsum,velec);
639 /* Calculate temporary vectorial force */
640 tx = _mm256_mul_ps(fscal,dx33);
641 ty = _mm256_mul_ps(fscal,dy33);
642 tz = _mm256_mul_ps(fscal,dz33);
644 /* Update vectorial force */
645 fix3 = _mm256_add_ps(fix3,tx);
646 fiy3 = _mm256_add_ps(fiy3,ty);
647 fiz3 = _mm256_add_ps(fiz3,tz);
649 fjx3 = _mm256_add_ps(fjx3,tx);
650 fjy3 = _mm256_add_ps(fjy3,ty);
651 fjz3 = _mm256_add_ps(fjz3,tz);
653 fjptrA = f+j_coord_offsetA;
654 fjptrB = f+j_coord_offsetB;
655 fjptrC = f+j_coord_offsetC;
656 fjptrD = f+j_coord_offsetD;
657 fjptrE = f+j_coord_offsetE;
658 fjptrF = f+j_coord_offsetF;
659 fjptrG = f+j_coord_offsetG;
660 fjptrH = f+j_coord_offsetH;
662 gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
663 fjptrE+DIM,fjptrF+DIM,fjptrG+DIM,fjptrH+DIM,
664 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
666 /* Inner loop uses 756 flops */
672 /* Get j neighbor index, and coordinate index */
673 jnrlistA = jjnr[jidx];
674 jnrlistB = jjnr[jidx+1];
675 jnrlistC = jjnr[jidx+2];
676 jnrlistD = jjnr[jidx+3];
677 jnrlistE = jjnr[jidx+4];
678 jnrlistF = jjnr[jidx+5];
679 jnrlistG = jjnr[jidx+6];
680 jnrlistH = jjnr[jidx+7];
681 /* Sign of each element will be negative for non-real atoms.
682 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
683 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
685 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
686 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
688 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
689 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
690 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
691 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
692 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
693 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
694 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
695 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
696 j_coord_offsetA = DIM*jnrA;
697 j_coord_offsetB = DIM*jnrB;
698 j_coord_offsetC = DIM*jnrC;
699 j_coord_offsetD = DIM*jnrD;
700 j_coord_offsetE = DIM*jnrE;
701 j_coord_offsetF = DIM*jnrF;
702 j_coord_offsetG = DIM*jnrG;
703 j_coord_offsetH = DIM*jnrH;
705 /* load j atom coordinates */
706 gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
707 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
708 x+j_coord_offsetE+DIM,x+j_coord_offsetF+DIM,
709 x+j_coord_offsetG+DIM,x+j_coord_offsetH+DIM,
710 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
712 /* Calculate displacement vector */
713 dx11 = _mm256_sub_ps(ix1,jx1);
714 dy11 = _mm256_sub_ps(iy1,jy1);
715 dz11 = _mm256_sub_ps(iz1,jz1);
716 dx12 = _mm256_sub_ps(ix1,jx2);
717 dy12 = _mm256_sub_ps(iy1,jy2);
718 dz12 = _mm256_sub_ps(iz1,jz2);
719 dx13 = _mm256_sub_ps(ix1,jx3);
720 dy13 = _mm256_sub_ps(iy1,jy3);
721 dz13 = _mm256_sub_ps(iz1,jz3);
722 dx21 = _mm256_sub_ps(ix2,jx1);
723 dy21 = _mm256_sub_ps(iy2,jy1);
724 dz21 = _mm256_sub_ps(iz2,jz1);
725 dx22 = _mm256_sub_ps(ix2,jx2);
726 dy22 = _mm256_sub_ps(iy2,jy2);
727 dz22 = _mm256_sub_ps(iz2,jz2);
728 dx23 = _mm256_sub_ps(ix2,jx3);
729 dy23 = _mm256_sub_ps(iy2,jy3);
730 dz23 = _mm256_sub_ps(iz2,jz3);
731 dx31 = _mm256_sub_ps(ix3,jx1);
732 dy31 = _mm256_sub_ps(iy3,jy1);
733 dz31 = _mm256_sub_ps(iz3,jz1);
734 dx32 = _mm256_sub_ps(ix3,jx2);
735 dy32 = _mm256_sub_ps(iy3,jy2);
736 dz32 = _mm256_sub_ps(iz3,jz2);
737 dx33 = _mm256_sub_ps(ix3,jx3);
738 dy33 = _mm256_sub_ps(iy3,jy3);
739 dz33 = _mm256_sub_ps(iz3,jz3);
741 /* Calculate squared distance and things based on it */
742 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
743 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
744 rsq13 = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
745 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
746 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
747 rsq23 = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
748 rsq31 = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
749 rsq32 = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
750 rsq33 = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
752 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
753 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
754 rinv13 = gmx_mm256_invsqrt_ps(rsq13);
755 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
756 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
757 rinv23 = gmx_mm256_invsqrt_ps(rsq23);
758 rinv31 = gmx_mm256_invsqrt_ps(rsq31);
759 rinv32 = gmx_mm256_invsqrt_ps(rsq32);
760 rinv33 = gmx_mm256_invsqrt_ps(rsq33);
762 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
763 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
764 rinvsq13 = _mm256_mul_ps(rinv13,rinv13);
765 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
766 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
767 rinvsq23 = _mm256_mul_ps(rinv23,rinv23);
768 rinvsq31 = _mm256_mul_ps(rinv31,rinv31);
769 rinvsq32 = _mm256_mul_ps(rinv32,rinv32);
770 rinvsq33 = _mm256_mul_ps(rinv33,rinv33);
772 fjx1 = _mm256_setzero_ps();
773 fjy1 = _mm256_setzero_ps();
774 fjz1 = _mm256_setzero_ps();
775 fjx2 = _mm256_setzero_ps();
776 fjy2 = _mm256_setzero_ps();
777 fjz2 = _mm256_setzero_ps();
778 fjx3 = _mm256_setzero_ps();
779 fjy3 = _mm256_setzero_ps();
780 fjz3 = _mm256_setzero_ps();
782 /**************************
783 * CALCULATE INTERACTIONS *
784 **************************/
786 r11 = _mm256_mul_ps(rsq11,rinv11);
787 r11 = _mm256_andnot_ps(dummy_mask,r11);
789 /* EWALD ELECTROSTATICS */
791 /* Analytical PME correction */
792 zeta2 = _mm256_mul_ps(beta2,rsq11);
793 rinv3 = _mm256_mul_ps(rinvsq11,rinv11);
794 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
795 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
796 felec = _mm256_mul_ps(qq11,felec);
797 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
798 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
799 velec = _mm256_sub_ps(rinv11,pmecorrV);
800 velec = _mm256_mul_ps(qq11,velec);
802 /* Update potential sum for this i atom from the interaction with this j atom. */
803 velec = _mm256_andnot_ps(dummy_mask,velec);
804 velecsum = _mm256_add_ps(velecsum,velec);
808 fscal = _mm256_andnot_ps(dummy_mask,fscal);
810 /* Calculate temporary vectorial force */
811 tx = _mm256_mul_ps(fscal,dx11);
812 ty = _mm256_mul_ps(fscal,dy11);
813 tz = _mm256_mul_ps(fscal,dz11);
815 /* Update vectorial force */
816 fix1 = _mm256_add_ps(fix1,tx);
817 fiy1 = _mm256_add_ps(fiy1,ty);
818 fiz1 = _mm256_add_ps(fiz1,tz);
820 fjx1 = _mm256_add_ps(fjx1,tx);
821 fjy1 = _mm256_add_ps(fjy1,ty);
822 fjz1 = _mm256_add_ps(fjz1,tz);
824 /**************************
825 * CALCULATE INTERACTIONS *
826 **************************/
828 r12 = _mm256_mul_ps(rsq12,rinv12);
829 r12 = _mm256_andnot_ps(dummy_mask,r12);
831 /* EWALD ELECTROSTATICS */
833 /* Analytical PME correction */
834 zeta2 = _mm256_mul_ps(beta2,rsq12);
835 rinv3 = _mm256_mul_ps(rinvsq12,rinv12);
836 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
837 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
838 felec = _mm256_mul_ps(qq12,felec);
839 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
840 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
841 velec = _mm256_sub_ps(rinv12,pmecorrV);
842 velec = _mm256_mul_ps(qq12,velec);
844 /* Update potential sum for this i atom from the interaction with this j atom. */
845 velec = _mm256_andnot_ps(dummy_mask,velec);
846 velecsum = _mm256_add_ps(velecsum,velec);
850 fscal = _mm256_andnot_ps(dummy_mask,fscal);
852 /* Calculate temporary vectorial force */
853 tx = _mm256_mul_ps(fscal,dx12);
854 ty = _mm256_mul_ps(fscal,dy12);
855 tz = _mm256_mul_ps(fscal,dz12);
857 /* Update vectorial force */
858 fix1 = _mm256_add_ps(fix1,tx);
859 fiy1 = _mm256_add_ps(fiy1,ty);
860 fiz1 = _mm256_add_ps(fiz1,tz);
862 fjx2 = _mm256_add_ps(fjx2,tx);
863 fjy2 = _mm256_add_ps(fjy2,ty);
864 fjz2 = _mm256_add_ps(fjz2,tz);
866 /**************************
867 * CALCULATE INTERACTIONS *
868 **************************/
870 r13 = _mm256_mul_ps(rsq13,rinv13);
871 r13 = _mm256_andnot_ps(dummy_mask,r13);
873 /* EWALD ELECTROSTATICS */
875 /* Analytical PME correction */
876 zeta2 = _mm256_mul_ps(beta2,rsq13);
877 rinv3 = _mm256_mul_ps(rinvsq13,rinv13);
878 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
879 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
880 felec = _mm256_mul_ps(qq13,felec);
881 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
882 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
883 velec = _mm256_sub_ps(rinv13,pmecorrV);
884 velec = _mm256_mul_ps(qq13,velec);
886 /* Update potential sum for this i atom from the interaction with this j atom. */
887 velec = _mm256_andnot_ps(dummy_mask,velec);
888 velecsum = _mm256_add_ps(velecsum,velec);
892 fscal = _mm256_andnot_ps(dummy_mask,fscal);
894 /* Calculate temporary vectorial force */
895 tx = _mm256_mul_ps(fscal,dx13);
896 ty = _mm256_mul_ps(fscal,dy13);
897 tz = _mm256_mul_ps(fscal,dz13);
899 /* Update vectorial force */
900 fix1 = _mm256_add_ps(fix1,tx);
901 fiy1 = _mm256_add_ps(fiy1,ty);
902 fiz1 = _mm256_add_ps(fiz1,tz);
904 fjx3 = _mm256_add_ps(fjx3,tx);
905 fjy3 = _mm256_add_ps(fjy3,ty);
906 fjz3 = _mm256_add_ps(fjz3,tz);
908 /**************************
909 * CALCULATE INTERACTIONS *
910 **************************/
912 r21 = _mm256_mul_ps(rsq21,rinv21);
913 r21 = _mm256_andnot_ps(dummy_mask,r21);
915 /* EWALD ELECTROSTATICS */
917 /* Analytical PME correction */
918 zeta2 = _mm256_mul_ps(beta2,rsq21);
919 rinv3 = _mm256_mul_ps(rinvsq21,rinv21);
920 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
921 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
922 felec = _mm256_mul_ps(qq21,felec);
923 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
924 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
925 velec = _mm256_sub_ps(rinv21,pmecorrV);
926 velec = _mm256_mul_ps(qq21,velec);
928 /* Update potential sum for this i atom from the interaction with this j atom. */
929 velec = _mm256_andnot_ps(dummy_mask,velec);
930 velecsum = _mm256_add_ps(velecsum,velec);
934 fscal = _mm256_andnot_ps(dummy_mask,fscal);
936 /* Calculate temporary vectorial force */
937 tx = _mm256_mul_ps(fscal,dx21);
938 ty = _mm256_mul_ps(fscal,dy21);
939 tz = _mm256_mul_ps(fscal,dz21);
941 /* Update vectorial force */
942 fix2 = _mm256_add_ps(fix2,tx);
943 fiy2 = _mm256_add_ps(fiy2,ty);
944 fiz2 = _mm256_add_ps(fiz2,tz);
946 fjx1 = _mm256_add_ps(fjx1,tx);
947 fjy1 = _mm256_add_ps(fjy1,ty);
948 fjz1 = _mm256_add_ps(fjz1,tz);
950 /**************************
951 * CALCULATE INTERACTIONS *
952 **************************/
954 r22 = _mm256_mul_ps(rsq22,rinv22);
955 r22 = _mm256_andnot_ps(dummy_mask,r22);
957 /* EWALD ELECTROSTATICS */
959 /* Analytical PME correction */
960 zeta2 = _mm256_mul_ps(beta2,rsq22);
961 rinv3 = _mm256_mul_ps(rinvsq22,rinv22);
962 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
963 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
964 felec = _mm256_mul_ps(qq22,felec);
965 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
966 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
967 velec = _mm256_sub_ps(rinv22,pmecorrV);
968 velec = _mm256_mul_ps(qq22,velec);
970 /* Update potential sum for this i atom from the interaction with this j atom. */
971 velec = _mm256_andnot_ps(dummy_mask,velec);
972 velecsum = _mm256_add_ps(velecsum,velec);
976 fscal = _mm256_andnot_ps(dummy_mask,fscal);
978 /* Calculate temporary vectorial force */
979 tx = _mm256_mul_ps(fscal,dx22);
980 ty = _mm256_mul_ps(fscal,dy22);
981 tz = _mm256_mul_ps(fscal,dz22);
983 /* Update vectorial force */
984 fix2 = _mm256_add_ps(fix2,tx);
985 fiy2 = _mm256_add_ps(fiy2,ty);
986 fiz2 = _mm256_add_ps(fiz2,tz);
988 fjx2 = _mm256_add_ps(fjx2,tx);
989 fjy2 = _mm256_add_ps(fjy2,ty);
990 fjz2 = _mm256_add_ps(fjz2,tz);
992 /**************************
993 * CALCULATE INTERACTIONS *
994 **************************/
996 r23 = _mm256_mul_ps(rsq23,rinv23);
997 r23 = _mm256_andnot_ps(dummy_mask,r23);
999 /* EWALD ELECTROSTATICS */
1001 /* Analytical PME correction */
1002 zeta2 = _mm256_mul_ps(beta2,rsq23);
1003 rinv3 = _mm256_mul_ps(rinvsq23,rinv23);
1004 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1005 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1006 felec = _mm256_mul_ps(qq23,felec);
1007 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
1008 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
1009 velec = _mm256_sub_ps(rinv23,pmecorrV);
1010 velec = _mm256_mul_ps(qq23,velec);
1012 /* Update potential sum for this i atom from the interaction with this j atom. */
1013 velec = _mm256_andnot_ps(dummy_mask,velec);
1014 velecsum = _mm256_add_ps(velecsum,velec);
1018 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1020 /* Calculate temporary vectorial force */
1021 tx = _mm256_mul_ps(fscal,dx23);
1022 ty = _mm256_mul_ps(fscal,dy23);
1023 tz = _mm256_mul_ps(fscal,dz23);
1025 /* Update vectorial force */
1026 fix2 = _mm256_add_ps(fix2,tx);
1027 fiy2 = _mm256_add_ps(fiy2,ty);
1028 fiz2 = _mm256_add_ps(fiz2,tz);
1030 fjx3 = _mm256_add_ps(fjx3,tx);
1031 fjy3 = _mm256_add_ps(fjy3,ty);
1032 fjz3 = _mm256_add_ps(fjz3,tz);
1034 /**************************
1035 * CALCULATE INTERACTIONS *
1036 **************************/
1038 r31 = _mm256_mul_ps(rsq31,rinv31);
1039 r31 = _mm256_andnot_ps(dummy_mask,r31);
1041 /* EWALD ELECTROSTATICS */
1043 /* Analytical PME correction */
1044 zeta2 = _mm256_mul_ps(beta2,rsq31);
1045 rinv3 = _mm256_mul_ps(rinvsq31,rinv31);
1046 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1047 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1048 felec = _mm256_mul_ps(qq31,felec);
1049 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
1050 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
1051 velec = _mm256_sub_ps(rinv31,pmecorrV);
1052 velec = _mm256_mul_ps(qq31,velec);
1054 /* Update potential sum for this i atom from the interaction with this j atom. */
1055 velec = _mm256_andnot_ps(dummy_mask,velec);
1056 velecsum = _mm256_add_ps(velecsum,velec);
1060 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1062 /* Calculate temporary vectorial force */
1063 tx = _mm256_mul_ps(fscal,dx31);
1064 ty = _mm256_mul_ps(fscal,dy31);
1065 tz = _mm256_mul_ps(fscal,dz31);
1067 /* Update vectorial force */
1068 fix3 = _mm256_add_ps(fix3,tx);
1069 fiy3 = _mm256_add_ps(fiy3,ty);
1070 fiz3 = _mm256_add_ps(fiz3,tz);
1072 fjx1 = _mm256_add_ps(fjx1,tx);
1073 fjy1 = _mm256_add_ps(fjy1,ty);
1074 fjz1 = _mm256_add_ps(fjz1,tz);
1076 /**************************
1077 * CALCULATE INTERACTIONS *
1078 **************************/
1080 r32 = _mm256_mul_ps(rsq32,rinv32);
1081 r32 = _mm256_andnot_ps(dummy_mask,r32);
1083 /* EWALD ELECTROSTATICS */
1085 /* Analytical PME correction */
1086 zeta2 = _mm256_mul_ps(beta2,rsq32);
1087 rinv3 = _mm256_mul_ps(rinvsq32,rinv32);
1088 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1089 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1090 felec = _mm256_mul_ps(qq32,felec);
1091 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
1092 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
1093 velec = _mm256_sub_ps(rinv32,pmecorrV);
1094 velec = _mm256_mul_ps(qq32,velec);
1096 /* Update potential sum for this i atom from the interaction with this j atom. */
1097 velec = _mm256_andnot_ps(dummy_mask,velec);
1098 velecsum = _mm256_add_ps(velecsum,velec);
1102 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1104 /* Calculate temporary vectorial force */
1105 tx = _mm256_mul_ps(fscal,dx32);
1106 ty = _mm256_mul_ps(fscal,dy32);
1107 tz = _mm256_mul_ps(fscal,dz32);
1109 /* Update vectorial force */
1110 fix3 = _mm256_add_ps(fix3,tx);
1111 fiy3 = _mm256_add_ps(fiy3,ty);
1112 fiz3 = _mm256_add_ps(fiz3,tz);
1114 fjx2 = _mm256_add_ps(fjx2,tx);
1115 fjy2 = _mm256_add_ps(fjy2,ty);
1116 fjz2 = _mm256_add_ps(fjz2,tz);
1118 /**************************
1119 * CALCULATE INTERACTIONS *
1120 **************************/
1122 r33 = _mm256_mul_ps(rsq33,rinv33);
1123 r33 = _mm256_andnot_ps(dummy_mask,r33);
1125 /* EWALD ELECTROSTATICS */
1127 /* Analytical PME correction */
1128 zeta2 = _mm256_mul_ps(beta2,rsq33);
1129 rinv3 = _mm256_mul_ps(rinvsq33,rinv33);
1130 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1131 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1132 felec = _mm256_mul_ps(qq33,felec);
1133 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
1134 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
1135 velec = _mm256_sub_ps(rinv33,pmecorrV);
1136 velec = _mm256_mul_ps(qq33,velec);
1138 /* Update potential sum for this i atom from the interaction with this j atom. */
1139 velec = _mm256_andnot_ps(dummy_mask,velec);
1140 velecsum = _mm256_add_ps(velecsum,velec);
1144 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1146 /* Calculate temporary vectorial force */
1147 tx = _mm256_mul_ps(fscal,dx33);
1148 ty = _mm256_mul_ps(fscal,dy33);
1149 tz = _mm256_mul_ps(fscal,dz33);
1151 /* Update vectorial force */
1152 fix3 = _mm256_add_ps(fix3,tx);
1153 fiy3 = _mm256_add_ps(fiy3,ty);
1154 fiz3 = _mm256_add_ps(fiz3,tz);
1156 fjx3 = _mm256_add_ps(fjx3,tx);
1157 fjy3 = _mm256_add_ps(fjy3,ty);
1158 fjz3 = _mm256_add_ps(fjz3,tz);
1160 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1161 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1162 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1163 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1164 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1165 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1166 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1167 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1169 gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
1170 fjptrE+DIM,fjptrF+DIM,fjptrG+DIM,fjptrH+DIM,
1171 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1173 /* Inner loop uses 765 flops */
1176 /* End of innermost loop */
1178 gmx_mm256_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1179 f+i_coord_offset+DIM,fshift+i_shift_offset);
1182 /* Update potential energies */
1183 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1185 /* Increment number of inner iterations */
1186 inneriter += j_index_end - j_index_start;
1188 /* Outer loop uses 19 flops */
1191 /* Increment number of outer iterations */
1194 /* Update outer/inner flops */
1196 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_VF,outeriter*19 + inneriter*765);
1199 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwNone_GeomW4W4_F_avx_256_single
1200 * Electrostatics interaction: Ewald
1201 * VdW interaction: None
1202 * Geometry: Water4-Water4
1203 * Calculate force/pot: Force
1206 nb_kernel_ElecEw_VdwNone_GeomW4W4_F_avx_256_single
1207 (t_nblist * gmx_restrict nlist,
1208 rvec * gmx_restrict xx,
1209 rvec * gmx_restrict ff,
1210 t_forcerec * gmx_restrict fr,
1211 t_mdatoms * gmx_restrict mdatoms,
1212 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1213 t_nrnb * gmx_restrict nrnb)
1215 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1216 * just 0 for non-waters.
1217 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
1218 * jnr indices corresponding to data put in the four positions in the SIMD register.
1220 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1221 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1222 int jnrA,jnrB,jnrC,jnrD;
1223 int jnrE,jnrF,jnrG,jnrH;
1224 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1225 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
1226 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1227 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
1228 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1229 real rcutoff_scalar;
1230 real *shiftvec,*fshift,*x,*f;
1231 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
1232 real scratch[4*DIM];
1233 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1234 real * vdwioffsetptr1;
1235 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1236 real * vdwioffsetptr2;
1237 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1238 real * vdwioffsetptr3;
1239 __m256 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1240 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D,vdwjidx1E,vdwjidx1F,vdwjidx1G,vdwjidx1H;
1241 __m256 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1242 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D,vdwjidx2E,vdwjidx2F,vdwjidx2G,vdwjidx2H;
1243 __m256 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1244 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D,vdwjidx3E,vdwjidx3F,vdwjidx3G,vdwjidx3H;
1245 __m256 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1246 __m256 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1247 __m256 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1248 __m256 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1249 __m256 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1250 __m256 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1251 __m256 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1252 __m256 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1253 __m256 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1254 __m256 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1255 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
1258 __m128i ewitab_lo,ewitab_hi;
1259 __m256 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1260 __m256 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
1262 __m256 dummy_mask,cutoff_mask;
1263 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
1264 __m256 one = _mm256_set1_ps(1.0);
1265 __m256 two = _mm256_set1_ps(2.0);
1271 jindex = nlist->jindex;
1273 shiftidx = nlist->shift;
1275 shiftvec = fr->shift_vec[0];
1276 fshift = fr->fshift[0];
1277 facel = _mm256_set1_ps(fr->epsfac);
1278 charge = mdatoms->chargeA;
1280 sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
1281 beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
1282 beta2 = _mm256_mul_ps(beta,beta);
1283 beta3 = _mm256_mul_ps(beta,beta2);
1285 ewtab = fr->ic->tabq_coul_F;
1286 ewtabscale = _mm256_set1_ps(fr->ic->tabq_scale);
1287 ewtabhalfspace = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
1289 /* Setup water-specific parameters */
1290 inr = nlist->iinr[0];
1291 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
1292 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
1293 iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
1295 jq1 = _mm256_set1_ps(charge[inr+1]);
1296 jq2 = _mm256_set1_ps(charge[inr+2]);
1297 jq3 = _mm256_set1_ps(charge[inr+3]);
1298 qq11 = _mm256_mul_ps(iq1,jq1);
1299 qq12 = _mm256_mul_ps(iq1,jq2);
1300 qq13 = _mm256_mul_ps(iq1,jq3);
1301 qq21 = _mm256_mul_ps(iq2,jq1);
1302 qq22 = _mm256_mul_ps(iq2,jq2);
1303 qq23 = _mm256_mul_ps(iq2,jq3);
1304 qq31 = _mm256_mul_ps(iq3,jq1);
1305 qq32 = _mm256_mul_ps(iq3,jq2);
1306 qq33 = _mm256_mul_ps(iq3,jq3);
1308 /* Avoid stupid compiler warnings */
1309 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
1310 j_coord_offsetA = 0;
1311 j_coord_offsetB = 0;
1312 j_coord_offsetC = 0;
1313 j_coord_offsetD = 0;
1314 j_coord_offsetE = 0;
1315 j_coord_offsetF = 0;
1316 j_coord_offsetG = 0;
1317 j_coord_offsetH = 0;
1322 for(iidx=0;iidx<4*DIM;iidx++)
1324 scratch[iidx] = 0.0;
1327 /* Start outer loop over neighborlists */
1328 for(iidx=0; iidx<nri; iidx++)
1330 /* Load shift vector for this list */
1331 i_shift_offset = DIM*shiftidx[iidx];
1333 /* Load limits for loop over neighbors */
1334 j_index_start = jindex[iidx];
1335 j_index_end = jindex[iidx+1];
1337 /* Get outer coordinate index */
1339 i_coord_offset = DIM*inr;
1341 /* Load i particle coords and add shift vector */
1342 gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
1343 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1345 fix1 = _mm256_setzero_ps();
1346 fiy1 = _mm256_setzero_ps();
1347 fiz1 = _mm256_setzero_ps();
1348 fix2 = _mm256_setzero_ps();
1349 fiy2 = _mm256_setzero_ps();
1350 fiz2 = _mm256_setzero_ps();
1351 fix3 = _mm256_setzero_ps();
1352 fiy3 = _mm256_setzero_ps();
1353 fiz3 = _mm256_setzero_ps();
1355 /* Start inner kernel loop */
1356 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
1359 /* Get j neighbor index, and coordinate index */
1361 jnrB = jjnr[jidx+1];
1362 jnrC = jjnr[jidx+2];
1363 jnrD = jjnr[jidx+3];
1364 jnrE = jjnr[jidx+4];
1365 jnrF = jjnr[jidx+5];
1366 jnrG = jjnr[jidx+6];
1367 jnrH = jjnr[jidx+7];
1368 j_coord_offsetA = DIM*jnrA;
1369 j_coord_offsetB = DIM*jnrB;
1370 j_coord_offsetC = DIM*jnrC;
1371 j_coord_offsetD = DIM*jnrD;
1372 j_coord_offsetE = DIM*jnrE;
1373 j_coord_offsetF = DIM*jnrF;
1374 j_coord_offsetG = DIM*jnrG;
1375 j_coord_offsetH = DIM*jnrH;
1377 /* load j atom coordinates */
1378 gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
1379 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
1380 x+j_coord_offsetE+DIM,x+j_coord_offsetF+DIM,
1381 x+j_coord_offsetG+DIM,x+j_coord_offsetH+DIM,
1382 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1384 /* Calculate displacement vector */
1385 dx11 = _mm256_sub_ps(ix1,jx1);
1386 dy11 = _mm256_sub_ps(iy1,jy1);
1387 dz11 = _mm256_sub_ps(iz1,jz1);
1388 dx12 = _mm256_sub_ps(ix1,jx2);
1389 dy12 = _mm256_sub_ps(iy1,jy2);
1390 dz12 = _mm256_sub_ps(iz1,jz2);
1391 dx13 = _mm256_sub_ps(ix1,jx3);
1392 dy13 = _mm256_sub_ps(iy1,jy3);
1393 dz13 = _mm256_sub_ps(iz1,jz3);
1394 dx21 = _mm256_sub_ps(ix2,jx1);
1395 dy21 = _mm256_sub_ps(iy2,jy1);
1396 dz21 = _mm256_sub_ps(iz2,jz1);
1397 dx22 = _mm256_sub_ps(ix2,jx2);
1398 dy22 = _mm256_sub_ps(iy2,jy2);
1399 dz22 = _mm256_sub_ps(iz2,jz2);
1400 dx23 = _mm256_sub_ps(ix2,jx3);
1401 dy23 = _mm256_sub_ps(iy2,jy3);
1402 dz23 = _mm256_sub_ps(iz2,jz3);
1403 dx31 = _mm256_sub_ps(ix3,jx1);
1404 dy31 = _mm256_sub_ps(iy3,jy1);
1405 dz31 = _mm256_sub_ps(iz3,jz1);
1406 dx32 = _mm256_sub_ps(ix3,jx2);
1407 dy32 = _mm256_sub_ps(iy3,jy2);
1408 dz32 = _mm256_sub_ps(iz3,jz2);
1409 dx33 = _mm256_sub_ps(ix3,jx3);
1410 dy33 = _mm256_sub_ps(iy3,jy3);
1411 dz33 = _mm256_sub_ps(iz3,jz3);
1413 /* Calculate squared distance and things based on it */
1414 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
1415 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
1416 rsq13 = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
1417 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
1418 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
1419 rsq23 = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
1420 rsq31 = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
1421 rsq32 = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
1422 rsq33 = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
1424 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
1425 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
1426 rinv13 = gmx_mm256_invsqrt_ps(rsq13);
1427 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
1428 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
1429 rinv23 = gmx_mm256_invsqrt_ps(rsq23);
1430 rinv31 = gmx_mm256_invsqrt_ps(rsq31);
1431 rinv32 = gmx_mm256_invsqrt_ps(rsq32);
1432 rinv33 = gmx_mm256_invsqrt_ps(rsq33);
1434 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
1435 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
1436 rinvsq13 = _mm256_mul_ps(rinv13,rinv13);
1437 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
1438 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
1439 rinvsq23 = _mm256_mul_ps(rinv23,rinv23);
1440 rinvsq31 = _mm256_mul_ps(rinv31,rinv31);
1441 rinvsq32 = _mm256_mul_ps(rinv32,rinv32);
1442 rinvsq33 = _mm256_mul_ps(rinv33,rinv33);
1444 fjx1 = _mm256_setzero_ps();
1445 fjy1 = _mm256_setzero_ps();
1446 fjz1 = _mm256_setzero_ps();
1447 fjx2 = _mm256_setzero_ps();
1448 fjy2 = _mm256_setzero_ps();
1449 fjz2 = _mm256_setzero_ps();
1450 fjx3 = _mm256_setzero_ps();
1451 fjy3 = _mm256_setzero_ps();
1452 fjz3 = _mm256_setzero_ps();
1454 /**************************
1455 * CALCULATE INTERACTIONS *
1456 **************************/
1458 r11 = _mm256_mul_ps(rsq11,rinv11);
1460 /* EWALD ELECTROSTATICS */
1462 /* Analytical PME correction */
1463 zeta2 = _mm256_mul_ps(beta2,rsq11);
1464 rinv3 = _mm256_mul_ps(rinvsq11,rinv11);
1465 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1466 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1467 felec = _mm256_mul_ps(qq11,felec);
1471 /* Calculate temporary vectorial force */
1472 tx = _mm256_mul_ps(fscal,dx11);
1473 ty = _mm256_mul_ps(fscal,dy11);
1474 tz = _mm256_mul_ps(fscal,dz11);
1476 /* Update vectorial force */
1477 fix1 = _mm256_add_ps(fix1,tx);
1478 fiy1 = _mm256_add_ps(fiy1,ty);
1479 fiz1 = _mm256_add_ps(fiz1,tz);
1481 fjx1 = _mm256_add_ps(fjx1,tx);
1482 fjy1 = _mm256_add_ps(fjy1,ty);
1483 fjz1 = _mm256_add_ps(fjz1,tz);
1485 /**************************
1486 * CALCULATE INTERACTIONS *
1487 **************************/
1489 r12 = _mm256_mul_ps(rsq12,rinv12);
1491 /* EWALD ELECTROSTATICS */
1493 /* Analytical PME correction */
1494 zeta2 = _mm256_mul_ps(beta2,rsq12);
1495 rinv3 = _mm256_mul_ps(rinvsq12,rinv12);
1496 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1497 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1498 felec = _mm256_mul_ps(qq12,felec);
1502 /* Calculate temporary vectorial force */
1503 tx = _mm256_mul_ps(fscal,dx12);
1504 ty = _mm256_mul_ps(fscal,dy12);
1505 tz = _mm256_mul_ps(fscal,dz12);
1507 /* Update vectorial force */
1508 fix1 = _mm256_add_ps(fix1,tx);
1509 fiy1 = _mm256_add_ps(fiy1,ty);
1510 fiz1 = _mm256_add_ps(fiz1,tz);
1512 fjx2 = _mm256_add_ps(fjx2,tx);
1513 fjy2 = _mm256_add_ps(fjy2,ty);
1514 fjz2 = _mm256_add_ps(fjz2,tz);
1516 /**************************
1517 * CALCULATE INTERACTIONS *
1518 **************************/
1520 r13 = _mm256_mul_ps(rsq13,rinv13);
1522 /* EWALD ELECTROSTATICS */
1524 /* Analytical PME correction */
1525 zeta2 = _mm256_mul_ps(beta2,rsq13);
1526 rinv3 = _mm256_mul_ps(rinvsq13,rinv13);
1527 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1528 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1529 felec = _mm256_mul_ps(qq13,felec);
1533 /* Calculate temporary vectorial force */
1534 tx = _mm256_mul_ps(fscal,dx13);
1535 ty = _mm256_mul_ps(fscal,dy13);
1536 tz = _mm256_mul_ps(fscal,dz13);
1538 /* Update vectorial force */
1539 fix1 = _mm256_add_ps(fix1,tx);
1540 fiy1 = _mm256_add_ps(fiy1,ty);
1541 fiz1 = _mm256_add_ps(fiz1,tz);
1543 fjx3 = _mm256_add_ps(fjx3,tx);
1544 fjy3 = _mm256_add_ps(fjy3,ty);
1545 fjz3 = _mm256_add_ps(fjz3,tz);
1547 /**************************
1548 * CALCULATE INTERACTIONS *
1549 **************************/
1551 r21 = _mm256_mul_ps(rsq21,rinv21);
1553 /* EWALD ELECTROSTATICS */
1555 /* Analytical PME correction */
1556 zeta2 = _mm256_mul_ps(beta2,rsq21);
1557 rinv3 = _mm256_mul_ps(rinvsq21,rinv21);
1558 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1559 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1560 felec = _mm256_mul_ps(qq21,felec);
1564 /* Calculate temporary vectorial force */
1565 tx = _mm256_mul_ps(fscal,dx21);
1566 ty = _mm256_mul_ps(fscal,dy21);
1567 tz = _mm256_mul_ps(fscal,dz21);
1569 /* Update vectorial force */
1570 fix2 = _mm256_add_ps(fix2,tx);
1571 fiy2 = _mm256_add_ps(fiy2,ty);
1572 fiz2 = _mm256_add_ps(fiz2,tz);
1574 fjx1 = _mm256_add_ps(fjx1,tx);
1575 fjy1 = _mm256_add_ps(fjy1,ty);
1576 fjz1 = _mm256_add_ps(fjz1,tz);
1578 /**************************
1579 * CALCULATE INTERACTIONS *
1580 **************************/
1582 r22 = _mm256_mul_ps(rsq22,rinv22);
1584 /* EWALD ELECTROSTATICS */
1586 /* Analytical PME correction */
1587 zeta2 = _mm256_mul_ps(beta2,rsq22);
1588 rinv3 = _mm256_mul_ps(rinvsq22,rinv22);
1589 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1590 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1591 felec = _mm256_mul_ps(qq22,felec);
1595 /* Calculate temporary vectorial force */
1596 tx = _mm256_mul_ps(fscal,dx22);
1597 ty = _mm256_mul_ps(fscal,dy22);
1598 tz = _mm256_mul_ps(fscal,dz22);
1600 /* Update vectorial force */
1601 fix2 = _mm256_add_ps(fix2,tx);
1602 fiy2 = _mm256_add_ps(fiy2,ty);
1603 fiz2 = _mm256_add_ps(fiz2,tz);
1605 fjx2 = _mm256_add_ps(fjx2,tx);
1606 fjy2 = _mm256_add_ps(fjy2,ty);
1607 fjz2 = _mm256_add_ps(fjz2,tz);
1609 /**************************
1610 * CALCULATE INTERACTIONS *
1611 **************************/
1613 r23 = _mm256_mul_ps(rsq23,rinv23);
1615 /* EWALD ELECTROSTATICS */
1617 /* Analytical PME correction */
1618 zeta2 = _mm256_mul_ps(beta2,rsq23);
1619 rinv3 = _mm256_mul_ps(rinvsq23,rinv23);
1620 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1621 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1622 felec = _mm256_mul_ps(qq23,felec);
1626 /* Calculate temporary vectorial force */
1627 tx = _mm256_mul_ps(fscal,dx23);
1628 ty = _mm256_mul_ps(fscal,dy23);
1629 tz = _mm256_mul_ps(fscal,dz23);
1631 /* Update vectorial force */
1632 fix2 = _mm256_add_ps(fix2,tx);
1633 fiy2 = _mm256_add_ps(fiy2,ty);
1634 fiz2 = _mm256_add_ps(fiz2,tz);
1636 fjx3 = _mm256_add_ps(fjx3,tx);
1637 fjy3 = _mm256_add_ps(fjy3,ty);
1638 fjz3 = _mm256_add_ps(fjz3,tz);
1640 /**************************
1641 * CALCULATE INTERACTIONS *
1642 **************************/
1644 r31 = _mm256_mul_ps(rsq31,rinv31);
1646 /* EWALD ELECTROSTATICS */
1648 /* Analytical PME correction */
1649 zeta2 = _mm256_mul_ps(beta2,rsq31);
1650 rinv3 = _mm256_mul_ps(rinvsq31,rinv31);
1651 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1652 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1653 felec = _mm256_mul_ps(qq31,felec);
1657 /* Calculate temporary vectorial force */
1658 tx = _mm256_mul_ps(fscal,dx31);
1659 ty = _mm256_mul_ps(fscal,dy31);
1660 tz = _mm256_mul_ps(fscal,dz31);
1662 /* Update vectorial force */
1663 fix3 = _mm256_add_ps(fix3,tx);
1664 fiy3 = _mm256_add_ps(fiy3,ty);
1665 fiz3 = _mm256_add_ps(fiz3,tz);
1667 fjx1 = _mm256_add_ps(fjx1,tx);
1668 fjy1 = _mm256_add_ps(fjy1,ty);
1669 fjz1 = _mm256_add_ps(fjz1,tz);
1671 /**************************
1672 * CALCULATE INTERACTIONS *
1673 **************************/
1675 r32 = _mm256_mul_ps(rsq32,rinv32);
1677 /* EWALD ELECTROSTATICS */
1679 /* Analytical PME correction */
1680 zeta2 = _mm256_mul_ps(beta2,rsq32);
1681 rinv3 = _mm256_mul_ps(rinvsq32,rinv32);
1682 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1683 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1684 felec = _mm256_mul_ps(qq32,felec);
1688 /* Calculate temporary vectorial force */
1689 tx = _mm256_mul_ps(fscal,dx32);
1690 ty = _mm256_mul_ps(fscal,dy32);
1691 tz = _mm256_mul_ps(fscal,dz32);
1693 /* Update vectorial force */
1694 fix3 = _mm256_add_ps(fix3,tx);
1695 fiy3 = _mm256_add_ps(fiy3,ty);
1696 fiz3 = _mm256_add_ps(fiz3,tz);
1698 fjx2 = _mm256_add_ps(fjx2,tx);
1699 fjy2 = _mm256_add_ps(fjy2,ty);
1700 fjz2 = _mm256_add_ps(fjz2,tz);
1702 /**************************
1703 * CALCULATE INTERACTIONS *
1704 **************************/
1706 r33 = _mm256_mul_ps(rsq33,rinv33);
1708 /* EWALD ELECTROSTATICS */
1710 /* Analytical PME correction */
1711 zeta2 = _mm256_mul_ps(beta2,rsq33);
1712 rinv3 = _mm256_mul_ps(rinvsq33,rinv33);
1713 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1714 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1715 felec = _mm256_mul_ps(qq33,felec);
1719 /* Calculate temporary vectorial force */
1720 tx = _mm256_mul_ps(fscal,dx33);
1721 ty = _mm256_mul_ps(fscal,dy33);
1722 tz = _mm256_mul_ps(fscal,dz33);
1724 /* Update vectorial force */
1725 fix3 = _mm256_add_ps(fix3,tx);
1726 fiy3 = _mm256_add_ps(fiy3,ty);
1727 fiz3 = _mm256_add_ps(fiz3,tz);
1729 fjx3 = _mm256_add_ps(fjx3,tx);
1730 fjy3 = _mm256_add_ps(fjy3,ty);
1731 fjz3 = _mm256_add_ps(fjz3,tz);
1733 fjptrA = f+j_coord_offsetA;
1734 fjptrB = f+j_coord_offsetB;
1735 fjptrC = f+j_coord_offsetC;
1736 fjptrD = f+j_coord_offsetD;
1737 fjptrE = f+j_coord_offsetE;
1738 fjptrF = f+j_coord_offsetF;
1739 fjptrG = f+j_coord_offsetG;
1740 fjptrH = f+j_coord_offsetH;
1742 gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
1743 fjptrE+DIM,fjptrF+DIM,fjptrG+DIM,fjptrH+DIM,
1744 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1746 /* Inner loop uses 504 flops */
1749 if(jidx<j_index_end)
1752 /* Get j neighbor index, and coordinate index */
1753 jnrlistA = jjnr[jidx];
1754 jnrlistB = jjnr[jidx+1];
1755 jnrlistC = jjnr[jidx+2];
1756 jnrlistD = jjnr[jidx+3];
1757 jnrlistE = jjnr[jidx+4];
1758 jnrlistF = jjnr[jidx+5];
1759 jnrlistG = jjnr[jidx+6];
1760 jnrlistH = jjnr[jidx+7];
1761 /* Sign of each element will be negative for non-real atoms.
1762 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1763 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1765 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
1766 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
1768 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1769 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1770 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1771 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1772 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
1773 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
1774 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
1775 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
1776 j_coord_offsetA = DIM*jnrA;
1777 j_coord_offsetB = DIM*jnrB;
1778 j_coord_offsetC = DIM*jnrC;
1779 j_coord_offsetD = DIM*jnrD;
1780 j_coord_offsetE = DIM*jnrE;
1781 j_coord_offsetF = DIM*jnrF;
1782 j_coord_offsetG = DIM*jnrG;
1783 j_coord_offsetH = DIM*jnrH;
1785 /* load j atom coordinates */
1786 gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
1787 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
1788 x+j_coord_offsetE+DIM,x+j_coord_offsetF+DIM,
1789 x+j_coord_offsetG+DIM,x+j_coord_offsetH+DIM,
1790 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1792 /* Calculate displacement vector */
1793 dx11 = _mm256_sub_ps(ix1,jx1);
1794 dy11 = _mm256_sub_ps(iy1,jy1);
1795 dz11 = _mm256_sub_ps(iz1,jz1);
1796 dx12 = _mm256_sub_ps(ix1,jx2);
1797 dy12 = _mm256_sub_ps(iy1,jy2);
1798 dz12 = _mm256_sub_ps(iz1,jz2);
1799 dx13 = _mm256_sub_ps(ix1,jx3);
1800 dy13 = _mm256_sub_ps(iy1,jy3);
1801 dz13 = _mm256_sub_ps(iz1,jz3);
1802 dx21 = _mm256_sub_ps(ix2,jx1);
1803 dy21 = _mm256_sub_ps(iy2,jy1);
1804 dz21 = _mm256_sub_ps(iz2,jz1);
1805 dx22 = _mm256_sub_ps(ix2,jx2);
1806 dy22 = _mm256_sub_ps(iy2,jy2);
1807 dz22 = _mm256_sub_ps(iz2,jz2);
1808 dx23 = _mm256_sub_ps(ix2,jx3);
1809 dy23 = _mm256_sub_ps(iy2,jy3);
1810 dz23 = _mm256_sub_ps(iz2,jz3);
1811 dx31 = _mm256_sub_ps(ix3,jx1);
1812 dy31 = _mm256_sub_ps(iy3,jy1);
1813 dz31 = _mm256_sub_ps(iz3,jz1);
1814 dx32 = _mm256_sub_ps(ix3,jx2);
1815 dy32 = _mm256_sub_ps(iy3,jy2);
1816 dz32 = _mm256_sub_ps(iz3,jz2);
1817 dx33 = _mm256_sub_ps(ix3,jx3);
1818 dy33 = _mm256_sub_ps(iy3,jy3);
1819 dz33 = _mm256_sub_ps(iz3,jz3);
1821 /* Calculate squared distance and things based on it */
1822 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
1823 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
1824 rsq13 = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
1825 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
1826 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
1827 rsq23 = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
1828 rsq31 = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
1829 rsq32 = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
1830 rsq33 = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
1832 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
1833 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
1834 rinv13 = gmx_mm256_invsqrt_ps(rsq13);
1835 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
1836 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
1837 rinv23 = gmx_mm256_invsqrt_ps(rsq23);
1838 rinv31 = gmx_mm256_invsqrt_ps(rsq31);
1839 rinv32 = gmx_mm256_invsqrt_ps(rsq32);
1840 rinv33 = gmx_mm256_invsqrt_ps(rsq33);
1842 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
1843 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
1844 rinvsq13 = _mm256_mul_ps(rinv13,rinv13);
1845 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
1846 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
1847 rinvsq23 = _mm256_mul_ps(rinv23,rinv23);
1848 rinvsq31 = _mm256_mul_ps(rinv31,rinv31);
1849 rinvsq32 = _mm256_mul_ps(rinv32,rinv32);
1850 rinvsq33 = _mm256_mul_ps(rinv33,rinv33);
1852 fjx1 = _mm256_setzero_ps();
1853 fjy1 = _mm256_setzero_ps();
1854 fjz1 = _mm256_setzero_ps();
1855 fjx2 = _mm256_setzero_ps();
1856 fjy2 = _mm256_setzero_ps();
1857 fjz2 = _mm256_setzero_ps();
1858 fjx3 = _mm256_setzero_ps();
1859 fjy3 = _mm256_setzero_ps();
1860 fjz3 = _mm256_setzero_ps();
1862 /**************************
1863 * CALCULATE INTERACTIONS *
1864 **************************/
1866 r11 = _mm256_mul_ps(rsq11,rinv11);
1867 r11 = _mm256_andnot_ps(dummy_mask,r11);
1869 /* EWALD ELECTROSTATICS */
1871 /* Analytical PME correction */
1872 zeta2 = _mm256_mul_ps(beta2,rsq11);
1873 rinv3 = _mm256_mul_ps(rinvsq11,rinv11);
1874 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1875 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1876 felec = _mm256_mul_ps(qq11,felec);
1880 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1882 /* Calculate temporary vectorial force */
1883 tx = _mm256_mul_ps(fscal,dx11);
1884 ty = _mm256_mul_ps(fscal,dy11);
1885 tz = _mm256_mul_ps(fscal,dz11);
1887 /* Update vectorial force */
1888 fix1 = _mm256_add_ps(fix1,tx);
1889 fiy1 = _mm256_add_ps(fiy1,ty);
1890 fiz1 = _mm256_add_ps(fiz1,tz);
1892 fjx1 = _mm256_add_ps(fjx1,tx);
1893 fjy1 = _mm256_add_ps(fjy1,ty);
1894 fjz1 = _mm256_add_ps(fjz1,tz);
1896 /**************************
1897 * CALCULATE INTERACTIONS *
1898 **************************/
1900 r12 = _mm256_mul_ps(rsq12,rinv12);
1901 r12 = _mm256_andnot_ps(dummy_mask,r12);
1903 /* EWALD ELECTROSTATICS */
1905 /* Analytical PME correction */
1906 zeta2 = _mm256_mul_ps(beta2,rsq12);
1907 rinv3 = _mm256_mul_ps(rinvsq12,rinv12);
1908 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1909 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1910 felec = _mm256_mul_ps(qq12,felec);
1914 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1916 /* Calculate temporary vectorial force */
1917 tx = _mm256_mul_ps(fscal,dx12);
1918 ty = _mm256_mul_ps(fscal,dy12);
1919 tz = _mm256_mul_ps(fscal,dz12);
1921 /* Update vectorial force */
1922 fix1 = _mm256_add_ps(fix1,tx);
1923 fiy1 = _mm256_add_ps(fiy1,ty);
1924 fiz1 = _mm256_add_ps(fiz1,tz);
1926 fjx2 = _mm256_add_ps(fjx2,tx);
1927 fjy2 = _mm256_add_ps(fjy2,ty);
1928 fjz2 = _mm256_add_ps(fjz2,tz);
1930 /**************************
1931 * CALCULATE INTERACTIONS *
1932 **************************/
1934 r13 = _mm256_mul_ps(rsq13,rinv13);
1935 r13 = _mm256_andnot_ps(dummy_mask,r13);
1937 /* EWALD ELECTROSTATICS */
1939 /* Analytical PME correction */
1940 zeta2 = _mm256_mul_ps(beta2,rsq13);
1941 rinv3 = _mm256_mul_ps(rinvsq13,rinv13);
1942 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1943 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1944 felec = _mm256_mul_ps(qq13,felec);
1948 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1950 /* Calculate temporary vectorial force */
1951 tx = _mm256_mul_ps(fscal,dx13);
1952 ty = _mm256_mul_ps(fscal,dy13);
1953 tz = _mm256_mul_ps(fscal,dz13);
1955 /* Update vectorial force */
1956 fix1 = _mm256_add_ps(fix1,tx);
1957 fiy1 = _mm256_add_ps(fiy1,ty);
1958 fiz1 = _mm256_add_ps(fiz1,tz);
1960 fjx3 = _mm256_add_ps(fjx3,tx);
1961 fjy3 = _mm256_add_ps(fjy3,ty);
1962 fjz3 = _mm256_add_ps(fjz3,tz);
1964 /**************************
1965 * CALCULATE INTERACTIONS *
1966 **************************/
1968 r21 = _mm256_mul_ps(rsq21,rinv21);
1969 r21 = _mm256_andnot_ps(dummy_mask,r21);
1971 /* EWALD ELECTROSTATICS */
1973 /* Analytical PME correction */
1974 zeta2 = _mm256_mul_ps(beta2,rsq21);
1975 rinv3 = _mm256_mul_ps(rinvsq21,rinv21);
1976 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1977 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1978 felec = _mm256_mul_ps(qq21,felec);
1982 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1984 /* Calculate temporary vectorial force */
1985 tx = _mm256_mul_ps(fscal,dx21);
1986 ty = _mm256_mul_ps(fscal,dy21);
1987 tz = _mm256_mul_ps(fscal,dz21);
1989 /* Update vectorial force */
1990 fix2 = _mm256_add_ps(fix2,tx);
1991 fiy2 = _mm256_add_ps(fiy2,ty);
1992 fiz2 = _mm256_add_ps(fiz2,tz);
1994 fjx1 = _mm256_add_ps(fjx1,tx);
1995 fjy1 = _mm256_add_ps(fjy1,ty);
1996 fjz1 = _mm256_add_ps(fjz1,tz);
1998 /**************************
1999 * CALCULATE INTERACTIONS *
2000 **************************/
2002 r22 = _mm256_mul_ps(rsq22,rinv22);
2003 r22 = _mm256_andnot_ps(dummy_mask,r22);
2005 /* EWALD ELECTROSTATICS */
2007 /* Analytical PME correction */
2008 zeta2 = _mm256_mul_ps(beta2,rsq22);
2009 rinv3 = _mm256_mul_ps(rinvsq22,rinv22);
2010 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
2011 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2012 felec = _mm256_mul_ps(qq22,felec);
2016 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2018 /* Calculate temporary vectorial force */
2019 tx = _mm256_mul_ps(fscal,dx22);
2020 ty = _mm256_mul_ps(fscal,dy22);
2021 tz = _mm256_mul_ps(fscal,dz22);
2023 /* Update vectorial force */
2024 fix2 = _mm256_add_ps(fix2,tx);
2025 fiy2 = _mm256_add_ps(fiy2,ty);
2026 fiz2 = _mm256_add_ps(fiz2,tz);
2028 fjx2 = _mm256_add_ps(fjx2,tx);
2029 fjy2 = _mm256_add_ps(fjy2,ty);
2030 fjz2 = _mm256_add_ps(fjz2,tz);
2032 /**************************
2033 * CALCULATE INTERACTIONS *
2034 **************************/
2036 r23 = _mm256_mul_ps(rsq23,rinv23);
2037 r23 = _mm256_andnot_ps(dummy_mask,r23);
2039 /* EWALD ELECTROSTATICS */
2041 /* Analytical PME correction */
2042 zeta2 = _mm256_mul_ps(beta2,rsq23);
2043 rinv3 = _mm256_mul_ps(rinvsq23,rinv23);
2044 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
2045 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2046 felec = _mm256_mul_ps(qq23,felec);
2050 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2052 /* Calculate temporary vectorial force */
2053 tx = _mm256_mul_ps(fscal,dx23);
2054 ty = _mm256_mul_ps(fscal,dy23);
2055 tz = _mm256_mul_ps(fscal,dz23);
2057 /* Update vectorial force */
2058 fix2 = _mm256_add_ps(fix2,tx);
2059 fiy2 = _mm256_add_ps(fiy2,ty);
2060 fiz2 = _mm256_add_ps(fiz2,tz);
2062 fjx3 = _mm256_add_ps(fjx3,tx);
2063 fjy3 = _mm256_add_ps(fjy3,ty);
2064 fjz3 = _mm256_add_ps(fjz3,tz);
2066 /**************************
2067 * CALCULATE INTERACTIONS *
2068 **************************/
2070 r31 = _mm256_mul_ps(rsq31,rinv31);
2071 r31 = _mm256_andnot_ps(dummy_mask,r31);
2073 /* EWALD ELECTROSTATICS */
2075 /* Analytical PME correction */
2076 zeta2 = _mm256_mul_ps(beta2,rsq31);
2077 rinv3 = _mm256_mul_ps(rinvsq31,rinv31);
2078 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
2079 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2080 felec = _mm256_mul_ps(qq31,felec);
2084 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2086 /* Calculate temporary vectorial force */
2087 tx = _mm256_mul_ps(fscal,dx31);
2088 ty = _mm256_mul_ps(fscal,dy31);
2089 tz = _mm256_mul_ps(fscal,dz31);
2091 /* Update vectorial force */
2092 fix3 = _mm256_add_ps(fix3,tx);
2093 fiy3 = _mm256_add_ps(fiy3,ty);
2094 fiz3 = _mm256_add_ps(fiz3,tz);
2096 fjx1 = _mm256_add_ps(fjx1,tx);
2097 fjy1 = _mm256_add_ps(fjy1,ty);
2098 fjz1 = _mm256_add_ps(fjz1,tz);
2100 /**************************
2101 * CALCULATE INTERACTIONS *
2102 **************************/
2104 r32 = _mm256_mul_ps(rsq32,rinv32);
2105 r32 = _mm256_andnot_ps(dummy_mask,r32);
2107 /* EWALD ELECTROSTATICS */
2109 /* Analytical PME correction */
2110 zeta2 = _mm256_mul_ps(beta2,rsq32);
2111 rinv3 = _mm256_mul_ps(rinvsq32,rinv32);
2112 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
2113 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2114 felec = _mm256_mul_ps(qq32,felec);
2118 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2120 /* Calculate temporary vectorial force */
2121 tx = _mm256_mul_ps(fscal,dx32);
2122 ty = _mm256_mul_ps(fscal,dy32);
2123 tz = _mm256_mul_ps(fscal,dz32);
2125 /* Update vectorial force */
2126 fix3 = _mm256_add_ps(fix3,tx);
2127 fiy3 = _mm256_add_ps(fiy3,ty);
2128 fiz3 = _mm256_add_ps(fiz3,tz);
2130 fjx2 = _mm256_add_ps(fjx2,tx);
2131 fjy2 = _mm256_add_ps(fjy2,ty);
2132 fjz2 = _mm256_add_ps(fjz2,tz);
2134 /**************************
2135 * CALCULATE INTERACTIONS *
2136 **************************/
2138 r33 = _mm256_mul_ps(rsq33,rinv33);
2139 r33 = _mm256_andnot_ps(dummy_mask,r33);
2141 /* EWALD ELECTROSTATICS */
2143 /* Analytical PME correction */
2144 zeta2 = _mm256_mul_ps(beta2,rsq33);
2145 rinv3 = _mm256_mul_ps(rinvsq33,rinv33);
2146 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
2147 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2148 felec = _mm256_mul_ps(qq33,felec);
2152 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2154 /* Calculate temporary vectorial force */
2155 tx = _mm256_mul_ps(fscal,dx33);
2156 ty = _mm256_mul_ps(fscal,dy33);
2157 tz = _mm256_mul_ps(fscal,dz33);
2159 /* Update vectorial force */
2160 fix3 = _mm256_add_ps(fix3,tx);
2161 fiy3 = _mm256_add_ps(fiy3,ty);
2162 fiz3 = _mm256_add_ps(fiz3,tz);
2164 fjx3 = _mm256_add_ps(fjx3,tx);
2165 fjy3 = _mm256_add_ps(fjy3,ty);
2166 fjz3 = _mm256_add_ps(fjz3,tz);
2168 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2169 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2170 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2171 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2172 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
2173 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
2174 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
2175 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
2177 gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
2178 fjptrE+DIM,fjptrF+DIM,fjptrG+DIM,fjptrH+DIM,
2179 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2181 /* Inner loop uses 513 flops */
2184 /* End of innermost loop */
2186 gmx_mm256_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2187 f+i_coord_offset+DIM,fshift+i_shift_offset);
2189 /* Increment number of inner iterations */
2190 inneriter += j_index_end - j_index_start;
2192 /* Outer loop uses 18 flops */
2195 /* Increment number of outer iterations */
2198 /* Update outer/inner flops */
2200 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_F,outeriter*18 + inneriter*513);