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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 "gromacs/legacyheaders/types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "gromacs/legacyheaders/nrnb.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_ElecCoul_VdwNone_GeomW4W4_VF_avx_256_single
52 * Electrostatics interaction: Coulomb
53 * VdW interaction: None
54 * Geometry: Water4-Water4
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecCoul_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;
109 __m256 dummy_mask,cutoff_mask;
110 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
111 __m256 one = _mm256_set1_ps(1.0);
112 __m256 two = _mm256_set1_ps(2.0);
118 jindex = nlist->jindex;
120 shiftidx = nlist->shift;
122 shiftvec = fr->shift_vec[0];
123 fshift = fr->fshift[0];
124 facel = _mm256_set1_ps(fr->epsfac);
125 charge = mdatoms->chargeA;
127 /* Setup water-specific parameters */
128 inr = nlist->iinr[0];
129 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
130 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
131 iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
133 jq1 = _mm256_set1_ps(charge[inr+1]);
134 jq2 = _mm256_set1_ps(charge[inr+2]);
135 jq3 = _mm256_set1_ps(charge[inr+3]);
136 qq11 = _mm256_mul_ps(iq1,jq1);
137 qq12 = _mm256_mul_ps(iq1,jq2);
138 qq13 = _mm256_mul_ps(iq1,jq3);
139 qq21 = _mm256_mul_ps(iq2,jq1);
140 qq22 = _mm256_mul_ps(iq2,jq2);
141 qq23 = _mm256_mul_ps(iq2,jq3);
142 qq31 = _mm256_mul_ps(iq3,jq1);
143 qq32 = _mm256_mul_ps(iq3,jq2);
144 qq33 = _mm256_mul_ps(iq3,jq3);
146 /* Avoid stupid compiler warnings */
147 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
160 for(iidx=0;iidx<4*DIM;iidx++)
165 /* Start outer loop over neighborlists */
166 for(iidx=0; iidx<nri; iidx++)
168 /* Load shift vector for this list */
169 i_shift_offset = DIM*shiftidx[iidx];
171 /* Load limits for loop over neighbors */
172 j_index_start = jindex[iidx];
173 j_index_end = jindex[iidx+1];
175 /* Get outer coordinate index */
177 i_coord_offset = DIM*inr;
179 /* Load i particle coords and add shift vector */
180 gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
181 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
183 fix1 = _mm256_setzero_ps();
184 fiy1 = _mm256_setzero_ps();
185 fiz1 = _mm256_setzero_ps();
186 fix2 = _mm256_setzero_ps();
187 fiy2 = _mm256_setzero_ps();
188 fiz2 = _mm256_setzero_ps();
189 fix3 = _mm256_setzero_ps();
190 fiy3 = _mm256_setzero_ps();
191 fiz3 = _mm256_setzero_ps();
193 /* Reset potential sums */
194 velecsum = _mm256_setzero_ps();
196 /* Start inner kernel loop */
197 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
200 /* Get j neighbor index, and coordinate index */
209 j_coord_offsetA = DIM*jnrA;
210 j_coord_offsetB = DIM*jnrB;
211 j_coord_offsetC = DIM*jnrC;
212 j_coord_offsetD = DIM*jnrD;
213 j_coord_offsetE = DIM*jnrE;
214 j_coord_offsetF = DIM*jnrF;
215 j_coord_offsetG = DIM*jnrG;
216 j_coord_offsetH = DIM*jnrH;
218 /* load j atom coordinates */
219 gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
220 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
221 x+j_coord_offsetE+DIM,x+j_coord_offsetF+DIM,
222 x+j_coord_offsetG+DIM,x+j_coord_offsetH+DIM,
223 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
225 /* Calculate displacement vector */
226 dx11 = _mm256_sub_ps(ix1,jx1);
227 dy11 = _mm256_sub_ps(iy1,jy1);
228 dz11 = _mm256_sub_ps(iz1,jz1);
229 dx12 = _mm256_sub_ps(ix1,jx2);
230 dy12 = _mm256_sub_ps(iy1,jy2);
231 dz12 = _mm256_sub_ps(iz1,jz2);
232 dx13 = _mm256_sub_ps(ix1,jx3);
233 dy13 = _mm256_sub_ps(iy1,jy3);
234 dz13 = _mm256_sub_ps(iz1,jz3);
235 dx21 = _mm256_sub_ps(ix2,jx1);
236 dy21 = _mm256_sub_ps(iy2,jy1);
237 dz21 = _mm256_sub_ps(iz2,jz1);
238 dx22 = _mm256_sub_ps(ix2,jx2);
239 dy22 = _mm256_sub_ps(iy2,jy2);
240 dz22 = _mm256_sub_ps(iz2,jz2);
241 dx23 = _mm256_sub_ps(ix2,jx3);
242 dy23 = _mm256_sub_ps(iy2,jy3);
243 dz23 = _mm256_sub_ps(iz2,jz3);
244 dx31 = _mm256_sub_ps(ix3,jx1);
245 dy31 = _mm256_sub_ps(iy3,jy1);
246 dz31 = _mm256_sub_ps(iz3,jz1);
247 dx32 = _mm256_sub_ps(ix3,jx2);
248 dy32 = _mm256_sub_ps(iy3,jy2);
249 dz32 = _mm256_sub_ps(iz3,jz2);
250 dx33 = _mm256_sub_ps(ix3,jx3);
251 dy33 = _mm256_sub_ps(iy3,jy3);
252 dz33 = _mm256_sub_ps(iz3,jz3);
254 /* Calculate squared distance and things based on it */
255 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
256 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
257 rsq13 = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
258 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
259 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
260 rsq23 = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
261 rsq31 = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
262 rsq32 = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
263 rsq33 = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
265 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
266 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
267 rinv13 = gmx_mm256_invsqrt_ps(rsq13);
268 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
269 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
270 rinv23 = gmx_mm256_invsqrt_ps(rsq23);
271 rinv31 = gmx_mm256_invsqrt_ps(rsq31);
272 rinv32 = gmx_mm256_invsqrt_ps(rsq32);
273 rinv33 = gmx_mm256_invsqrt_ps(rsq33);
275 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
276 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
277 rinvsq13 = _mm256_mul_ps(rinv13,rinv13);
278 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
279 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
280 rinvsq23 = _mm256_mul_ps(rinv23,rinv23);
281 rinvsq31 = _mm256_mul_ps(rinv31,rinv31);
282 rinvsq32 = _mm256_mul_ps(rinv32,rinv32);
283 rinvsq33 = _mm256_mul_ps(rinv33,rinv33);
285 fjx1 = _mm256_setzero_ps();
286 fjy1 = _mm256_setzero_ps();
287 fjz1 = _mm256_setzero_ps();
288 fjx2 = _mm256_setzero_ps();
289 fjy2 = _mm256_setzero_ps();
290 fjz2 = _mm256_setzero_ps();
291 fjx3 = _mm256_setzero_ps();
292 fjy3 = _mm256_setzero_ps();
293 fjz3 = _mm256_setzero_ps();
295 /**************************
296 * CALCULATE INTERACTIONS *
297 **************************/
299 /* COULOMB ELECTROSTATICS */
300 velec = _mm256_mul_ps(qq11,rinv11);
301 felec = _mm256_mul_ps(velec,rinvsq11);
303 /* Update potential sum for this i atom from the interaction with this j atom. */
304 velecsum = _mm256_add_ps(velecsum,velec);
308 /* Calculate temporary vectorial force */
309 tx = _mm256_mul_ps(fscal,dx11);
310 ty = _mm256_mul_ps(fscal,dy11);
311 tz = _mm256_mul_ps(fscal,dz11);
313 /* Update vectorial force */
314 fix1 = _mm256_add_ps(fix1,tx);
315 fiy1 = _mm256_add_ps(fiy1,ty);
316 fiz1 = _mm256_add_ps(fiz1,tz);
318 fjx1 = _mm256_add_ps(fjx1,tx);
319 fjy1 = _mm256_add_ps(fjy1,ty);
320 fjz1 = _mm256_add_ps(fjz1,tz);
322 /**************************
323 * CALCULATE INTERACTIONS *
324 **************************/
326 /* COULOMB ELECTROSTATICS */
327 velec = _mm256_mul_ps(qq12,rinv12);
328 felec = _mm256_mul_ps(velec,rinvsq12);
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,dx12);
337 ty = _mm256_mul_ps(fscal,dy12);
338 tz = _mm256_mul_ps(fscal,dz12);
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 fjx2 = _mm256_add_ps(fjx2,tx);
346 fjy2 = _mm256_add_ps(fjy2,ty);
347 fjz2 = _mm256_add_ps(fjz2,tz);
349 /**************************
350 * CALCULATE INTERACTIONS *
351 **************************/
353 /* COULOMB ELECTROSTATICS */
354 velec = _mm256_mul_ps(qq13,rinv13);
355 felec = _mm256_mul_ps(velec,rinvsq13);
357 /* Update potential sum for this i atom from the interaction with this j atom. */
358 velecsum = _mm256_add_ps(velecsum,velec);
362 /* Calculate temporary vectorial force */
363 tx = _mm256_mul_ps(fscal,dx13);
364 ty = _mm256_mul_ps(fscal,dy13);
365 tz = _mm256_mul_ps(fscal,dz13);
367 /* Update vectorial force */
368 fix1 = _mm256_add_ps(fix1,tx);
369 fiy1 = _mm256_add_ps(fiy1,ty);
370 fiz1 = _mm256_add_ps(fiz1,tz);
372 fjx3 = _mm256_add_ps(fjx3,tx);
373 fjy3 = _mm256_add_ps(fjy3,ty);
374 fjz3 = _mm256_add_ps(fjz3,tz);
376 /**************************
377 * CALCULATE INTERACTIONS *
378 **************************/
380 /* COULOMB ELECTROSTATICS */
381 velec = _mm256_mul_ps(qq21,rinv21);
382 felec = _mm256_mul_ps(velec,rinvsq21);
384 /* Update potential sum for this i atom from the interaction with this j atom. */
385 velecsum = _mm256_add_ps(velecsum,velec);
389 /* Calculate temporary vectorial force */
390 tx = _mm256_mul_ps(fscal,dx21);
391 ty = _mm256_mul_ps(fscal,dy21);
392 tz = _mm256_mul_ps(fscal,dz21);
394 /* Update vectorial force */
395 fix2 = _mm256_add_ps(fix2,tx);
396 fiy2 = _mm256_add_ps(fiy2,ty);
397 fiz2 = _mm256_add_ps(fiz2,tz);
399 fjx1 = _mm256_add_ps(fjx1,tx);
400 fjy1 = _mm256_add_ps(fjy1,ty);
401 fjz1 = _mm256_add_ps(fjz1,tz);
403 /**************************
404 * CALCULATE INTERACTIONS *
405 **************************/
407 /* COULOMB ELECTROSTATICS */
408 velec = _mm256_mul_ps(qq22,rinv22);
409 felec = _mm256_mul_ps(velec,rinvsq22);
411 /* Update potential sum for this i atom from the interaction with this j atom. */
412 velecsum = _mm256_add_ps(velecsum,velec);
416 /* Calculate temporary vectorial force */
417 tx = _mm256_mul_ps(fscal,dx22);
418 ty = _mm256_mul_ps(fscal,dy22);
419 tz = _mm256_mul_ps(fscal,dz22);
421 /* Update vectorial force */
422 fix2 = _mm256_add_ps(fix2,tx);
423 fiy2 = _mm256_add_ps(fiy2,ty);
424 fiz2 = _mm256_add_ps(fiz2,tz);
426 fjx2 = _mm256_add_ps(fjx2,tx);
427 fjy2 = _mm256_add_ps(fjy2,ty);
428 fjz2 = _mm256_add_ps(fjz2,tz);
430 /**************************
431 * CALCULATE INTERACTIONS *
432 **************************/
434 /* COULOMB ELECTROSTATICS */
435 velec = _mm256_mul_ps(qq23,rinv23);
436 felec = _mm256_mul_ps(velec,rinvsq23);
438 /* Update potential sum for this i atom from the interaction with this j atom. */
439 velecsum = _mm256_add_ps(velecsum,velec);
443 /* Calculate temporary vectorial force */
444 tx = _mm256_mul_ps(fscal,dx23);
445 ty = _mm256_mul_ps(fscal,dy23);
446 tz = _mm256_mul_ps(fscal,dz23);
448 /* Update vectorial force */
449 fix2 = _mm256_add_ps(fix2,tx);
450 fiy2 = _mm256_add_ps(fiy2,ty);
451 fiz2 = _mm256_add_ps(fiz2,tz);
453 fjx3 = _mm256_add_ps(fjx3,tx);
454 fjy3 = _mm256_add_ps(fjy3,ty);
455 fjz3 = _mm256_add_ps(fjz3,tz);
457 /**************************
458 * CALCULATE INTERACTIONS *
459 **************************/
461 /* COULOMB ELECTROSTATICS */
462 velec = _mm256_mul_ps(qq31,rinv31);
463 felec = _mm256_mul_ps(velec,rinvsq31);
465 /* Update potential sum for this i atom from the interaction with this j atom. */
466 velecsum = _mm256_add_ps(velecsum,velec);
470 /* Calculate temporary vectorial force */
471 tx = _mm256_mul_ps(fscal,dx31);
472 ty = _mm256_mul_ps(fscal,dy31);
473 tz = _mm256_mul_ps(fscal,dz31);
475 /* Update vectorial force */
476 fix3 = _mm256_add_ps(fix3,tx);
477 fiy3 = _mm256_add_ps(fiy3,ty);
478 fiz3 = _mm256_add_ps(fiz3,tz);
480 fjx1 = _mm256_add_ps(fjx1,tx);
481 fjy1 = _mm256_add_ps(fjy1,ty);
482 fjz1 = _mm256_add_ps(fjz1,tz);
484 /**************************
485 * CALCULATE INTERACTIONS *
486 **************************/
488 /* COULOMB ELECTROSTATICS */
489 velec = _mm256_mul_ps(qq32,rinv32);
490 felec = _mm256_mul_ps(velec,rinvsq32);
492 /* Update potential sum for this i atom from the interaction with this j atom. */
493 velecsum = _mm256_add_ps(velecsum,velec);
497 /* Calculate temporary vectorial force */
498 tx = _mm256_mul_ps(fscal,dx32);
499 ty = _mm256_mul_ps(fscal,dy32);
500 tz = _mm256_mul_ps(fscal,dz32);
502 /* Update vectorial force */
503 fix3 = _mm256_add_ps(fix3,tx);
504 fiy3 = _mm256_add_ps(fiy3,ty);
505 fiz3 = _mm256_add_ps(fiz3,tz);
507 fjx2 = _mm256_add_ps(fjx2,tx);
508 fjy2 = _mm256_add_ps(fjy2,ty);
509 fjz2 = _mm256_add_ps(fjz2,tz);
511 /**************************
512 * CALCULATE INTERACTIONS *
513 **************************/
515 /* COULOMB ELECTROSTATICS */
516 velec = _mm256_mul_ps(qq33,rinv33);
517 felec = _mm256_mul_ps(velec,rinvsq33);
519 /* Update potential sum for this i atom from the interaction with this j atom. */
520 velecsum = _mm256_add_ps(velecsum,velec);
524 /* Calculate temporary vectorial force */
525 tx = _mm256_mul_ps(fscal,dx33);
526 ty = _mm256_mul_ps(fscal,dy33);
527 tz = _mm256_mul_ps(fscal,dz33);
529 /* Update vectorial force */
530 fix3 = _mm256_add_ps(fix3,tx);
531 fiy3 = _mm256_add_ps(fiy3,ty);
532 fiz3 = _mm256_add_ps(fiz3,tz);
534 fjx3 = _mm256_add_ps(fjx3,tx);
535 fjy3 = _mm256_add_ps(fjy3,ty);
536 fjz3 = _mm256_add_ps(fjz3,tz);
538 fjptrA = f+j_coord_offsetA;
539 fjptrB = f+j_coord_offsetB;
540 fjptrC = f+j_coord_offsetC;
541 fjptrD = f+j_coord_offsetD;
542 fjptrE = f+j_coord_offsetE;
543 fjptrF = f+j_coord_offsetF;
544 fjptrG = f+j_coord_offsetG;
545 fjptrH = f+j_coord_offsetH;
547 gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
548 fjptrE+DIM,fjptrF+DIM,fjptrG+DIM,fjptrH+DIM,
549 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
551 /* Inner loop uses 243 flops */
557 /* Get j neighbor index, and coordinate index */
558 jnrlistA = jjnr[jidx];
559 jnrlistB = jjnr[jidx+1];
560 jnrlistC = jjnr[jidx+2];
561 jnrlistD = jjnr[jidx+3];
562 jnrlistE = jjnr[jidx+4];
563 jnrlistF = jjnr[jidx+5];
564 jnrlistG = jjnr[jidx+6];
565 jnrlistH = jjnr[jidx+7];
566 /* Sign of each element will be negative for non-real atoms.
567 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
568 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
570 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
571 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
573 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
574 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
575 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
576 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
577 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
578 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
579 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
580 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
581 j_coord_offsetA = DIM*jnrA;
582 j_coord_offsetB = DIM*jnrB;
583 j_coord_offsetC = DIM*jnrC;
584 j_coord_offsetD = DIM*jnrD;
585 j_coord_offsetE = DIM*jnrE;
586 j_coord_offsetF = DIM*jnrF;
587 j_coord_offsetG = DIM*jnrG;
588 j_coord_offsetH = DIM*jnrH;
590 /* load j atom coordinates */
591 gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
592 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
593 x+j_coord_offsetE+DIM,x+j_coord_offsetF+DIM,
594 x+j_coord_offsetG+DIM,x+j_coord_offsetH+DIM,
595 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
597 /* Calculate displacement vector */
598 dx11 = _mm256_sub_ps(ix1,jx1);
599 dy11 = _mm256_sub_ps(iy1,jy1);
600 dz11 = _mm256_sub_ps(iz1,jz1);
601 dx12 = _mm256_sub_ps(ix1,jx2);
602 dy12 = _mm256_sub_ps(iy1,jy2);
603 dz12 = _mm256_sub_ps(iz1,jz2);
604 dx13 = _mm256_sub_ps(ix1,jx3);
605 dy13 = _mm256_sub_ps(iy1,jy3);
606 dz13 = _mm256_sub_ps(iz1,jz3);
607 dx21 = _mm256_sub_ps(ix2,jx1);
608 dy21 = _mm256_sub_ps(iy2,jy1);
609 dz21 = _mm256_sub_ps(iz2,jz1);
610 dx22 = _mm256_sub_ps(ix2,jx2);
611 dy22 = _mm256_sub_ps(iy2,jy2);
612 dz22 = _mm256_sub_ps(iz2,jz2);
613 dx23 = _mm256_sub_ps(ix2,jx3);
614 dy23 = _mm256_sub_ps(iy2,jy3);
615 dz23 = _mm256_sub_ps(iz2,jz3);
616 dx31 = _mm256_sub_ps(ix3,jx1);
617 dy31 = _mm256_sub_ps(iy3,jy1);
618 dz31 = _mm256_sub_ps(iz3,jz1);
619 dx32 = _mm256_sub_ps(ix3,jx2);
620 dy32 = _mm256_sub_ps(iy3,jy2);
621 dz32 = _mm256_sub_ps(iz3,jz2);
622 dx33 = _mm256_sub_ps(ix3,jx3);
623 dy33 = _mm256_sub_ps(iy3,jy3);
624 dz33 = _mm256_sub_ps(iz3,jz3);
626 /* Calculate squared distance and things based on it */
627 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
628 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
629 rsq13 = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
630 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
631 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
632 rsq23 = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
633 rsq31 = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
634 rsq32 = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
635 rsq33 = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
637 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
638 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
639 rinv13 = gmx_mm256_invsqrt_ps(rsq13);
640 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
641 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
642 rinv23 = gmx_mm256_invsqrt_ps(rsq23);
643 rinv31 = gmx_mm256_invsqrt_ps(rsq31);
644 rinv32 = gmx_mm256_invsqrt_ps(rsq32);
645 rinv33 = gmx_mm256_invsqrt_ps(rsq33);
647 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
648 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
649 rinvsq13 = _mm256_mul_ps(rinv13,rinv13);
650 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
651 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
652 rinvsq23 = _mm256_mul_ps(rinv23,rinv23);
653 rinvsq31 = _mm256_mul_ps(rinv31,rinv31);
654 rinvsq32 = _mm256_mul_ps(rinv32,rinv32);
655 rinvsq33 = _mm256_mul_ps(rinv33,rinv33);
657 fjx1 = _mm256_setzero_ps();
658 fjy1 = _mm256_setzero_ps();
659 fjz1 = _mm256_setzero_ps();
660 fjx2 = _mm256_setzero_ps();
661 fjy2 = _mm256_setzero_ps();
662 fjz2 = _mm256_setzero_ps();
663 fjx3 = _mm256_setzero_ps();
664 fjy3 = _mm256_setzero_ps();
665 fjz3 = _mm256_setzero_ps();
667 /**************************
668 * CALCULATE INTERACTIONS *
669 **************************/
671 /* COULOMB ELECTROSTATICS */
672 velec = _mm256_mul_ps(qq11,rinv11);
673 felec = _mm256_mul_ps(velec,rinvsq11);
675 /* Update potential sum for this i atom from the interaction with this j atom. */
676 velec = _mm256_andnot_ps(dummy_mask,velec);
677 velecsum = _mm256_add_ps(velecsum,velec);
681 fscal = _mm256_andnot_ps(dummy_mask,fscal);
683 /* Calculate temporary vectorial force */
684 tx = _mm256_mul_ps(fscal,dx11);
685 ty = _mm256_mul_ps(fscal,dy11);
686 tz = _mm256_mul_ps(fscal,dz11);
688 /* Update vectorial force */
689 fix1 = _mm256_add_ps(fix1,tx);
690 fiy1 = _mm256_add_ps(fiy1,ty);
691 fiz1 = _mm256_add_ps(fiz1,tz);
693 fjx1 = _mm256_add_ps(fjx1,tx);
694 fjy1 = _mm256_add_ps(fjy1,ty);
695 fjz1 = _mm256_add_ps(fjz1,tz);
697 /**************************
698 * CALCULATE INTERACTIONS *
699 **************************/
701 /* COULOMB ELECTROSTATICS */
702 velec = _mm256_mul_ps(qq12,rinv12);
703 felec = _mm256_mul_ps(velec,rinvsq12);
705 /* Update potential sum for this i atom from the interaction with this j atom. */
706 velec = _mm256_andnot_ps(dummy_mask,velec);
707 velecsum = _mm256_add_ps(velecsum,velec);
711 fscal = _mm256_andnot_ps(dummy_mask,fscal);
713 /* Calculate temporary vectorial force */
714 tx = _mm256_mul_ps(fscal,dx12);
715 ty = _mm256_mul_ps(fscal,dy12);
716 tz = _mm256_mul_ps(fscal,dz12);
718 /* Update vectorial force */
719 fix1 = _mm256_add_ps(fix1,tx);
720 fiy1 = _mm256_add_ps(fiy1,ty);
721 fiz1 = _mm256_add_ps(fiz1,tz);
723 fjx2 = _mm256_add_ps(fjx2,tx);
724 fjy2 = _mm256_add_ps(fjy2,ty);
725 fjz2 = _mm256_add_ps(fjz2,tz);
727 /**************************
728 * CALCULATE INTERACTIONS *
729 **************************/
731 /* COULOMB ELECTROSTATICS */
732 velec = _mm256_mul_ps(qq13,rinv13);
733 felec = _mm256_mul_ps(velec,rinvsq13);
735 /* Update potential sum for this i atom from the interaction with this j atom. */
736 velec = _mm256_andnot_ps(dummy_mask,velec);
737 velecsum = _mm256_add_ps(velecsum,velec);
741 fscal = _mm256_andnot_ps(dummy_mask,fscal);
743 /* Calculate temporary vectorial force */
744 tx = _mm256_mul_ps(fscal,dx13);
745 ty = _mm256_mul_ps(fscal,dy13);
746 tz = _mm256_mul_ps(fscal,dz13);
748 /* Update vectorial force */
749 fix1 = _mm256_add_ps(fix1,tx);
750 fiy1 = _mm256_add_ps(fiy1,ty);
751 fiz1 = _mm256_add_ps(fiz1,tz);
753 fjx3 = _mm256_add_ps(fjx3,tx);
754 fjy3 = _mm256_add_ps(fjy3,ty);
755 fjz3 = _mm256_add_ps(fjz3,tz);
757 /**************************
758 * CALCULATE INTERACTIONS *
759 **************************/
761 /* COULOMB ELECTROSTATICS */
762 velec = _mm256_mul_ps(qq21,rinv21);
763 felec = _mm256_mul_ps(velec,rinvsq21);
765 /* Update potential sum for this i atom from the interaction with this j atom. */
766 velec = _mm256_andnot_ps(dummy_mask,velec);
767 velecsum = _mm256_add_ps(velecsum,velec);
771 fscal = _mm256_andnot_ps(dummy_mask,fscal);
773 /* Calculate temporary vectorial force */
774 tx = _mm256_mul_ps(fscal,dx21);
775 ty = _mm256_mul_ps(fscal,dy21);
776 tz = _mm256_mul_ps(fscal,dz21);
778 /* Update vectorial force */
779 fix2 = _mm256_add_ps(fix2,tx);
780 fiy2 = _mm256_add_ps(fiy2,ty);
781 fiz2 = _mm256_add_ps(fiz2,tz);
783 fjx1 = _mm256_add_ps(fjx1,tx);
784 fjy1 = _mm256_add_ps(fjy1,ty);
785 fjz1 = _mm256_add_ps(fjz1,tz);
787 /**************************
788 * CALCULATE INTERACTIONS *
789 **************************/
791 /* COULOMB ELECTROSTATICS */
792 velec = _mm256_mul_ps(qq22,rinv22);
793 felec = _mm256_mul_ps(velec,rinvsq22);
795 /* Update potential sum for this i atom from the interaction with this j atom. */
796 velec = _mm256_andnot_ps(dummy_mask,velec);
797 velecsum = _mm256_add_ps(velecsum,velec);
801 fscal = _mm256_andnot_ps(dummy_mask,fscal);
803 /* Calculate temporary vectorial force */
804 tx = _mm256_mul_ps(fscal,dx22);
805 ty = _mm256_mul_ps(fscal,dy22);
806 tz = _mm256_mul_ps(fscal,dz22);
808 /* Update vectorial force */
809 fix2 = _mm256_add_ps(fix2,tx);
810 fiy2 = _mm256_add_ps(fiy2,ty);
811 fiz2 = _mm256_add_ps(fiz2,tz);
813 fjx2 = _mm256_add_ps(fjx2,tx);
814 fjy2 = _mm256_add_ps(fjy2,ty);
815 fjz2 = _mm256_add_ps(fjz2,tz);
817 /**************************
818 * CALCULATE INTERACTIONS *
819 **************************/
821 /* COULOMB ELECTROSTATICS */
822 velec = _mm256_mul_ps(qq23,rinv23);
823 felec = _mm256_mul_ps(velec,rinvsq23);
825 /* Update potential sum for this i atom from the interaction with this j atom. */
826 velec = _mm256_andnot_ps(dummy_mask,velec);
827 velecsum = _mm256_add_ps(velecsum,velec);
831 fscal = _mm256_andnot_ps(dummy_mask,fscal);
833 /* Calculate temporary vectorial force */
834 tx = _mm256_mul_ps(fscal,dx23);
835 ty = _mm256_mul_ps(fscal,dy23);
836 tz = _mm256_mul_ps(fscal,dz23);
838 /* Update vectorial force */
839 fix2 = _mm256_add_ps(fix2,tx);
840 fiy2 = _mm256_add_ps(fiy2,ty);
841 fiz2 = _mm256_add_ps(fiz2,tz);
843 fjx3 = _mm256_add_ps(fjx3,tx);
844 fjy3 = _mm256_add_ps(fjy3,ty);
845 fjz3 = _mm256_add_ps(fjz3,tz);
847 /**************************
848 * CALCULATE INTERACTIONS *
849 **************************/
851 /* COULOMB ELECTROSTATICS */
852 velec = _mm256_mul_ps(qq31,rinv31);
853 felec = _mm256_mul_ps(velec,rinvsq31);
855 /* Update potential sum for this i atom from the interaction with this j atom. */
856 velec = _mm256_andnot_ps(dummy_mask,velec);
857 velecsum = _mm256_add_ps(velecsum,velec);
861 fscal = _mm256_andnot_ps(dummy_mask,fscal);
863 /* Calculate temporary vectorial force */
864 tx = _mm256_mul_ps(fscal,dx31);
865 ty = _mm256_mul_ps(fscal,dy31);
866 tz = _mm256_mul_ps(fscal,dz31);
868 /* Update vectorial force */
869 fix3 = _mm256_add_ps(fix3,tx);
870 fiy3 = _mm256_add_ps(fiy3,ty);
871 fiz3 = _mm256_add_ps(fiz3,tz);
873 fjx1 = _mm256_add_ps(fjx1,tx);
874 fjy1 = _mm256_add_ps(fjy1,ty);
875 fjz1 = _mm256_add_ps(fjz1,tz);
877 /**************************
878 * CALCULATE INTERACTIONS *
879 **************************/
881 /* COULOMB ELECTROSTATICS */
882 velec = _mm256_mul_ps(qq32,rinv32);
883 felec = _mm256_mul_ps(velec,rinvsq32);
885 /* Update potential sum for this i atom from the interaction with this j atom. */
886 velec = _mm256_andnot_ps(dummy_mask,velec);
887 velecsum = _mm256_add_ps(velecsum,velec);
891 fscal = _mm256_andnot_ps(dummy_mask,fscal);
893 /* Calculate temporary vectorial force */
894 tx = _mm256_mul_ps(fscal,dx32);
895 ty = _mm256_mul_ps(fscal,dy32);
896 tz = _mm256_mul_ps(fscal,dz32);
898 /* Update vectorial force */
899 fix3 = _mm256_add_ps(fix3,tx);
900 fiy3 = _mm256_add_ps(fiy3,ty);
901 fiz3 = _mm256_add_ps(fiz3,tz);
903 fjx2 = _mm256_add_ps(fjx2,tx);
904 fjy2 = _mm256_add_ps(fjy2,ty);
905 fjz2 = _mm256_add_ps(fjz2,tz);
907 /**************************
908 * CALCULATE INTERACTIONS *
909 **************************/
911 /* COULOMB ELECTROSTATICS */
912 velec = _mm256_mul_ps(qq33,rinv33);
913 felec = _mm256_mul_ps(velec,rinvsq33);
915 /* Update potential sum for this i atom from the interaction with this j atom. */
916 velec = _mm256_andnot_ps(dummy_mask,velec);
917 velecsum = _mm256_add_ps(velecsum,velec);
921 fscal = _mm256_andnot_ps(dummy_mask,fscal);
923 /* Calculate temporary vectorial force */
924 tx = _mm256_mul_ps(fscal,dx33);
925 ty = _mm256_mul_ps(fscal,dy33);
926 tz = _mm256_mul_ps(fscal,dz33);
928 /* Update vectorial force */
929 fix3 = _mm256_add_ps(fix3,tx);
930 fiy3 = _mm256_add_ps(fiy3,ty);
931 fiz3 = _mm256_add_ps(fiz3,tz);
933 fjx3 = _mm256_add_ps(fjx3,tx);
934 fjy3 = _mm256_add_ps(fjy3,ty);
935 fjz3 = _mm256_add_ps(fjz3,tz);
937 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
938 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
939 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
940 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
941 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
942 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
943 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
944 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
946 gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
947 fjptrE+DIM,fjptrF+DIM,fjptrG+DIM,fjptrH+DIM,
948 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
950 /* Inner loop uses 243 flops */
953 /* End of innermost loop */
955 gmx_mm256_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
956 f+i_coord_offset+DIM,fshift+i_shift_offset);
959 /* Update potential energies */
960 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
962 /* Increment number of inner iterations */
963 inneriter += j_index_end - j_index_start;
965 /* Outer loop uses 19 flops */
968 /* Increment number of outer iterations */
971 /* Update outer/inner flops */
973 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_VF,outeriter*19 + inneriter*243);
976 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwNone_GeomW4W4_F_avx_256_single
977 * Electrostatics interaction: Coulomb
978 * VdW interaction: None
979 * Geometry: Water4-Water4
980 * Calculate force/pot: Force
983 nb_kernel_ElecCoul_VdwNone_GeomW4W4_F_avx_256_single
984 (t_nblist * gmx_restrict nlist,
985 rvec * gmx_restrict xx,
986 rvec * gmx_restrict ff,
987 t_forcerec * gmx_restrict fr,
988 t_mdatoms * gmx_restrict mdatoms,
989 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
990 t_nrnb * gmx_restrict nrnb)
992 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
993 * just 0 for non-waters.
994 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
995 * jnr indices corresponding to data put in the four positions in the SIMD register.
997 int i_shift_offset,i_coord_offset,outeriter,inneriter;
998 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
999 int jnrA,jnrB,jnrC,jnrD;
1000 int jnrE,jnrF,jnrG,jnrH;
1001 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1002 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
1003 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1004 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
1005 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1006 real rcutoff_scalar;
1007 real *shiftvec,*fshift,*x,*f;
1008 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
1009 real scratch[4*DIM];
1010 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1011 real * vdwioffsetptr1;
1012 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1013 real * vdwioffsetptr2;
1014 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1015 real * vdwioffsetptr3;
1016 __m256 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1017 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D,vdwjidx1E,vdwjidx1F,vdwjidx1G,vdwjidx1H;
1018 __m256 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1019 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D,vdwjidx2E,vdwjidx2F,vdwjidx2G,vdwjidx2H;
1020 __m256 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1021 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D,vdwjidx3E,vdwjidx3F,vdwjidx3G,vdwjidx3H;
1022 __m256 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1023 __m256 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1024 __m256 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1025 __m256 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1026 __m256 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1027 __m256 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1028 __m256 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1029 __m256 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1030 __m256 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1031 __m256 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1032 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
1034 __m256 dummy_mask,cutoff_mask;
1035 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
1036 __m256 one = _mm256_set1_ps(1.0);
1037 __m256 two = _mm256_set1_ps(2.0);
1043 jindex = nlist->jindex;
1045 shiftidx = nlist->shift;
1047 shiftvec = fr->shift_vec[0];
1048 fshift = fr->fshift[0];
1049 facel = _mm256_set1_ps(fr->epsfac);
1050 charge = mdatoms->chargeA;
1052 /* Setup water-specific parameters */
1053 inr = nlist->iinr[0];
1054 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
1055 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
1056 iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
1058 jq1 = _mm256_set1_ps(charge[inr+1]);
1059 jq2 = _mm256_set1_ps(charge[inr+2]);
1060 jq3 = _mm256_set1_ps(charge[inr+3]);
1061 qq11 = _mm256_mul_ps(iq1,jq1);
1062 qq12 = _mm256_mul_ps(iq1,jq2);
1063 qq13 = _mm256_mul_ps(iq1,jq3);
1064 qq21 = _mm256_mul_ps(iq2,jq1);
1065 qq22 = _mm256_mul_ps(iq2,jq2);
1066 qq23 = _mm256_mul_ps(iq2,jq3);
1067 qq31 = _mm256_mul_ps(iq3,jq1);
1068 qq32 = _mm256_mul_ps(iq3,jq2);
1069 qq33 = _mm256_mul_ps(iq3,jq3);
1071 /* Avoid stupid compiler warnings */
1072 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
1073 j_coord_offsetA = 0;
1074 j_coord_offsetB = 0;
1075 j_coord_offsetC = 0;
1076 j_coord_offsetD = 0;
1077 j_coord_offsetE = 0;
1078 j_coord_offsetF = 0;
1079 j_coord_offsetG = 0;
1080 j_coord_offsetH = 0;
1085 for(iidx=0;iidx<4*DIM;iidx++)
1087 scratch[iidx] = 0.0;
1090 /* Start outer loop over neighborlists */
1091 for(iidx=0; iidx<nri; iidx++)
1093 /* Load shift vector for this list */
1094 i_shift_offset = DIM*shiftidx[iidx];
1096 /* Load limits for loop over neighbors */
1097 j_index_start = jindex[iidx];
1098 j_index_end = jindex[iidx+1];
1100 /* Get outer coordinate index */
1102 i_coord_offset = DIM*inr;
1104 /* Load i particle coords and add shift vector */
1105 gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
1106 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1108 fix1 = _mm256_setzero_ps();
1109 fiy1 = _mm256_setzero_ps();
1110 fiz1 = _mm256_setzero_ps();
1111 fix2 = _mm256_setzero_ps();
1112 fiy2 = _mm256_setzero_ps();
1113 fiz2 = _mm256_setzero_ps();
1114 fix3 = _mm256_setzero_ps();
1115 fiy3 = _mm256_setzero_ps();
1116 fiz3 = _mm256_setzero_ps();
1118 /* Start inner kernel loop */
1119 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
1122 /* Get j neighbor index, and coordinate index */
1124 jnrB = jjnr[jidx+1];
1125 jnrC = jjnr[jidx+2];
1126 jnrD = jjnr[jidx+3];
1127 jnrE = jjnr[jidx+4];
1128 jnrF = jjnr[jidx+5];
1129 jnrG = jjnr[jidx+6];
1130 jnrH = jjnr[jidx+7];
1131 j_coord_offsetA = DIM*jnrA;
1132 j_coord_offsetB = DIM*jnrB;
1133 j_coord_offsetC = DIM*jnrC;
1134 j_coord_offsetD = DIM*jnrD;
1135 j_coord_offsetE = DIM*jnrE;
1136 j_coord_offsetF = DIM*jnrF;
1137 j_coord_offsetG = DIM*jnrG;
1138 j_coord_offsetH = DIM*jnrH;
1140 /* load j atom coordinates */
1141 gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
1142 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
1143 x+j_coord_offsetE+DIM,x+j_coord_offsetF+DIM,
1144 x+j_coord_offsetG+DIM,x+j_coord_offsetH+DIM,
1145 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1147 /* Calculate displacement vector */
1148 dx11 = _mm256_sub_ps(ix1,jx1);
1149 dy11 = _mm256_sub_ps(iy1,jy1);
1150 dz11 = _mm256_sub_ps(iz1,jz1);
1151 dx12 = _mm256_sub_ps(ix1,jx2);
1152 dy12 = _mm256_sub_ps(iy1,jy2);
1153 dz12 = _mm256_sub_ps(iz1,jz2);
1154 dx13 = _mm256_sub_ps(ix1,jx3);
1155 dy13 = _mm256_sub_ps(iy1,jy3);
1156 dz13 = _mm256_sub_ps(iz1,jz3);
1157 dx21 = _mm256_sub_ps(ix2,jx1);
1158 dy21 = _mm256_sub_ps(iy2,jy1);
1159 dz21 = _mm256_sub_ps(iz2,jz1);
1160 dx22 = _mm256_sub_ps(ix2,jx2);
1161 dy22 = _mm256_sub_ps(iy2,jy2);
1162 dz22 = _mm256_sub_ps(iz2,jz2);
1163 dx23 = _mm256_sub_ps(ix2,jx3);
1164 dy23 = _mm256_sub_ps(iy2,jy3);
1165 dz23 = _mm256_sub_ps(iz2,jz3);
1166 dx31 = _mm256_sub_ps(ix3,jx1);
1167 dy31 = _mm256_sub_ps(iy3,jy1);
1168 dz31 = _mm256_sub_ps(iz3,jz1);
1169 dx32 = _mm256_sub_ps(ix3,jx2);
1170 dy32 = _mm256_sub_ps(iy3,jy2);
1171 dz32 = _mm256_sub_ps(iz3,jz2);
1172 dx33 = _mm256_sub_ps(ix3,jx3);
1173 dy33 = _mm256_sub_ps(iy3,jy3);
1174 dz33 = _mm256_sub_ps(iz3,jz3);
1176 /* Calculate squared distance and things based on it */
1177 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
1178 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
1179 rsq13 = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
1180 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
1181 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
1182 rsq23 = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
1183 rsq31 = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
1184 rsq32 = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
1185 rsq33 = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
1187 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
1188 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
1189 rinv13 = gmx_mm256_invsqrt_ps(rsq13);
1190 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
1191 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
1192 rinv23 = gmx_mm256_invsqrt_ps(rsq23);
1193 rinv31 = gmx_mm256_invsqrt_ps(rsq31);
1194 rinv32 = gmx_mm256_invsqrt_ps(rsq32);
1195 rinv33 = gmx_mm256_invsqrt_ps(rsq33);
1197 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
1198 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
1199 rinvsq13 = _mm256_mul_ps(rinv13,rinv13);
1200 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
1201 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
1202 rinvsq23 = _mm256_mul_ps(rinv23,rinv23);
1203 rinvsq31 = _mm256_mul_ps(rinv31,rinv31);
1204 rinvsq32 = _mm256_mul_ps(rinv32,rinv32);
1205 rinvsq33 = _mm256_mul_ps(rinv33,rinv33);
1207 fjx1 = _mm256_setzero_ps();
1208 fjy1 = _mm256_setzero_ps();
1209 fjz1 = _mm256_setzero_ps();
1210 fjx2 = _mm256_setzero_ps();
1211 fjy2 = _mm256_setzero_ps();
1212 fjz2 = _mm256_setzero_ps();
1213 fjx3 = _mm256_setzero_ps();
1214 fjy3 = _mm256_setzero_ps();
1215 fjz3 = _mm256_setzero_ps();
1217 /**************************
1218 * CALCULATE INTERACTIONS *
1219 **************************/
1221 /* COULOMB ELECTROSTATICS */
1222 velec = _mm256_mul_ps(qq11,rinv11);
1223 felec = _mm256_mul_ps(velec,rinvsq11);
1227 /* Calculate temporary vectorial force */
1228 tx = _mm256_mul_ps(fscal,dx11);
1229 ty = _mm256_mul_ps(fscal,dy11);
1230 tz = _mm256_mul_ps(fscal,dz11);
1232 /* Update vectorial force */
1233 fix1 = _mm256_add_ps(fix1,tx);
1234 fiy1 = _mm256_add_ps(fiy1,ty);
1235 fiz1 = _mm256_add_ps(fiz1,tz);
1237 fjx1 = _mm256_add_ps(fjx1,tx);
1238 fjy1 = _mm256_add_ps(fjy1,ty);
1239 fjz1 = _mm256_add_ps(fjz1,tz);
1241 /**************************
1242 * CALCULATE INTERACTIONS *
1243 **************************/
1245 /* COULOMB ELECTROSTATICS */
1246 velec = _mm256_mul_ps(qq12,rinv12);
1247 felec = _mm256_mul_ps(velec,rinvsq12);
1251 /* Calculate temporary vectorial force */
1252 tx = _mm256_mul_ps(fscal,dx12);
1253 ty = _mm256_mul_ps(fscal,dy12);
1254 tz = _mm256_mul_ps(fscal,dz12);
1256 /* Update vectorial force */
1257 fix1 = _mm256_add_ps(fix1,tx);
1258 fiy1 = _mm256_add_ps(fiy1,ty);
1259 fiz1 = _mm256_add_ps(fiz1,tz);
1261 fjx2 = _mm256_add_ps(fjx2,tx);
1262 fjy2 = _mm256_add_ps(fjy2,ty);
1263 fjz2 = _mm256_add_ps(fjz2,tz);
1265 /**************************
1266 * CALCULATE INTERACTIONS *
1267 **************************/
1269 /* COULOMB ELECTROSTATICS */
1270 velec = _mm256_mul_ps(qq13,rinv13);
1271 felec = _mm256_mul_ps(velec,rinvsq13);
1275 /* Calculate temporary vectorial force */
1276 tx = _mm256_mul_ps(fscal,dx13);
1277 ty = _mm256_mul_ps(fscal,dy13);
1278 tz = _mm256_mul_ps(fscal,dz13);
1280 /* Update vectorial force */
1281 fix1 = _mm256_add_ps(fix1,tx);
1282 fiy1 = _mm256_add_ps(fiy1,ty);
1283 fiz1 = _mm256_add_ps(fiz1,tz);
1285 fjx3 = _mm256_add_ps(fjx3,tx);
1286 fjy3 = _mm256_add_ps(fjy3,ty);
1287 fjz3 = _mm256_add_ps(fjz3,tz);
1289 /**************************
1290 * CALCULATE INTERACTIONS *
1291 **************************/
1293 /* COULOMB ELECTROSTATICS */
1294 velec = _mm256_mul_ps(qq21,rinv21);
1295 felec = _mm256_mul_ps(velec,rinvsq21);
1299 /* Calculate temporary vectorial force */
1300 tx = _mm256_mul_ps(fscal,dx21);
1301 ty = _mm256_mul_ps(fscal,dy21);
1302 tz = _mm256_mul_ps(fscal,dz21);
1304 /* Update vectorial force */
1305 fix2 = _mm256_add_ps(fix2,tx);
1306 fiy2 = _mm256_add_ps(fiy2,ty);
1307 fiz2 = _mm256_add_ps(fiz2,tz);
1309 fjx1 = _mm256_add_ps(fjx1,tx);
1310 fjy1 = _mm256_add_ps(fjy1,ty);
1311 fjz1 = _mm256_add_ps(fjz1,tz);
1313 /**************************
1314 * CALCULATE INTERACTIONS *
1315 **************************/
1317 /* COULOMB ELECTROSTATICS */
1318 velec = _mm256_mul_ps(qq22,rinv22);
1319 felec = _mm256_mul_ps(velec,rinvsq22);
1323 /* Calculate temporary vectorial force */
1324 tx = _mm256_mul_ps(fscal,dx22);
1325 ty = _mm256_mul_ps(fscal,dy22);
1326 tz = _mm256_mul_ps(fscal,dz22);
1328 /* Update vectorial force */
1329 fix2 = _mm256_add_ps(fix2,tx);
1330 fiy2 = _mm256_add_ps(fiy2,ty);
1331 fiz2 = _mm256_add_ps(fiz2,tz);
1333 fjx2 = _mm256_add_ps(fjx2,tx);
1334 fjy2 = _mm256_add_ps(fjy2,ty);
1335 fjz2 = _mm256_add_ps(fjz2,tz);
1337 /**************************
1338 * CALCULATE INTERACTIONS *
1339 **************************/
1341 /* COULOMB ELECTROSTATICS */
1342 velec = _mm256_mul_ps(qq23,rinv23);
1343 felec = _mm256_mul_ps(velec,rinvsq23);
1347 /* Calculate temporary vectorial force */
1348 tx = _mm256_mul_ps(fscal,dx23);
1349 ty = _mm256_mul_ps(fscal,dy23);
1350 tz = _mm256_mul_ps(fscal,dz23);
1352 /* Update vectorial force */
1353 fix2 = _mm256_add_ps(fix2,tx);
1354 fiy2 = _mm256_add_ps(fiy2,ty);
1355 fiz2 = _mm256_add_ps(fiz2,tz);
1357 fjx3 = _mm256_add_ps(fjx3,tx);
1358 fjy3 = _mm256_add_ps(fjy3,ty);
1359 fjz3 = _mm256_add_ps(fjz3,tz);
1361 /**************************
1362 * CALCULATE INTERACTIONS *
1363 **************************/
1365 /* COULOMB ELECTROSTATICS */
1366 velec = _mm256_mul_ps(qq31,rinv31);
1367 felec = _mm256_mul_ps(velec,rinvsq31);
1371 /* Calculate temporary vectorial force */
1372 tx = _mm256_mul_ps(fscal,dx31);
1373 ty = _mm256_mul_ps(fscal,dy31);
1374 tz = _mm256_mul_ps(fscal,dz31);
1376 /* Update vectorial force */
1377 fix3 = _mm256_add_ps(fix3,tx);
1378 fiy3 = _mm256_add_ps(fiy3,ty);
1379 fiz3 = _mm256_add_ps(fiz3,tz);
1381 fjx1 = _mm256_add_ps(fjx1,tx);
1382 fjy1 = _mm256_add_ps(fjy1,ty);
1383 fjz1 = _mm256_add_ps(fjz1,tz);
1385 /**************************
1386 * CALCULATE INTERACTIONS *
1387 **************************/
1389 /* COULOMB ELECTROSTATICS */
1390 velec = _mm256_mul_ps(qq32,rinv32);
1391 felec = _mm256_mul_ps(velec,rinvsq32);
1395 /* Calculate temporary vectorial force */
1396 tx = _mm256_mul_ps(fscal,dx32);
1397 ty = _mm256_mul_ps(fscal,dy32);
1398 tz = _mm256_mul_ps(fscal,dz32);
1400 /* Update vectorial force */
1401 fix3 = _mm256_add_ps(fix3,tx);
1402 fiy3 = _mm256_add_ps(fiy3,ty);
1403 fiz3 = _mm256_add_ps(fiz3,tz);
1405 fjx2 = _mm256_add_ps(fjx2,tx);
1406 fjy2 = _mm256_add_ps(fjy2,ty);
1407 fjz2 = _mm256_add_ps(fjz2,tz);
1409 /**************************
1410 * CALCULATE INTERACTIONS *
1411 **************************/
1413 /* COULOMB ELECTROSTATICS */
1414 velec = _mm256_mul_ps(qq33,rinv33);
1415 felec = _mm256_mul_ps(velec,rinvsq33);
1419 /* Calculate temporary vectorial force */
1420 tx = _mm256_mul_ps(fscal,dx33);
1421 ty = _mm256_mul_ps(fscal,dy33);
1422 tz = _mm256_mul_ps(fscal,dz33);
1424 /* Update vectorial force */
1425 fix3 = _mm256_add_ps(fix3,tx);
1426 fiy3 = _mm256_add_ps(fiy3,ty);
1427 fiz3 = _mm256_add_ps(fiz3,tz);
1429 fjx3 = _mm256_add_ps(fjx3,tx);
1430 fjy3 = _mm256_add_ps(fjy3,ty);
1431 fjz3 = _mm256_add_ps(fjz3,tz);
1433 fjptrA = f+j_coord_offsetA;
1434 fjptrB = f+j_coord_offsetB;
1435 fjptrC = f+j_coord_offsetC;
1436 fjptrD = f+j_coord_offsetD;
1437 fjptrE = f+j_coord_offsetE;
1438 fjptrF = f+j_coord_offsetF;
1439 fjptrG = f+j_coord_offsetG;
1440 fjptrH = f+j_coord_offsetH;
1442 gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
1443 fjptrE+DIM,fjptrF+DIM,fjptrG+DIM,fjptrH+DIM,
1444 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1446 /* Inner loop uses 234 flops */
1449 if(jidx<j_index_end)
1452 /* Get j neighbor index, and coordinate index */
1453 jnrlistA = jjnr[jidx];
1454 jnrlistB = jjnr[jidx+1];
1455 jnrlistC = jjnr[jidx+2];
1456 jnrlistD = jjnr[jidx+3];
1457 jnrlistE = jjnr[jidx+4];
1458 jnrlistF = jjnr[jidx+5];
1459 jnrlistG = jjnr[jidx+6];
1460 jnrlistH = jjnr[jidx+7];
1461 /* Sign of each element will be negative for non-real atoms.
1462 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1463 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1465 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
1466 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
1468 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1469 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1470 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1471 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1472 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
1473 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
1474 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
1475 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
1476 j_coord_offsetA = DIM*jnrA;
1477 j_coord_offsetB = DIM*jnrB;
1478 j_coord_offsetC = DIM*jnrC;
1479 j_coord_offsetD = DIM*jnrD;
1480 j_coord_offsetE = DIM*jnrE;
1481 j_coord_offsetF = DIM*jnrF;
1482 j_coord_offsetG = DIM*jnrG;
1483 j_coord_offsetH = DIM*jnrH;
1485 /* load j atom coordinates */
1486 gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
1487 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
1488 x+j_coord_offsetE+DIM,x+j_coord_offsetF+DIM,
1489 x+j_coord_offsetG+DIM,x+j_coord_offsetH+DIM,
1490 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1492 /* Calculate displacement vector */
1493 dx11 = _mm256_sub_ps(ix1,jx1);
1494 dy11 = _mm256_sub_ps(iy1,jy1);
1495 dz11 = _mm256_sub_ps(iz1,jz1);
1496 dx12 = _mm256_sub_ps(ix1,jx2);
1497 dy12 = _mm256_sub_ps(iy1,jy2);
1498 dz12 = _mm256_sub_ps(iz1,jz2);
1499 dx13 = _mm256_sub_ps(ix1,jx3);
1500 dy13 = _mm256_sub_ps(iy1,jy3);
1501 dz13 = _mm256_sub_ps(iz1,jz3);
1502 dx21 = _mm256_sub_ps(ix2,jx1);
1503 dy21 = _mm256_sub_ps(iy2,jy1);
1504 dz21 = _mm256_sub_ps(iz2,jz1);
1505 dx22 = _mm256_sub_ps(ix2,jx2);
1506 dy22 = _mm256_sub_ps(iy2,jy2);
1507 dz22 = _mm256_sub_ps(iz2,jz2);
1508 dx23 = _mm256_sub_ps(ix2,jx3);
1509 dy23 = _mm256_sub_ps(iy2,jy3);
1510 dz23 = _mm256_sub_ps(iz2,jz3);
1511 dx31 = _mm256_sub_ps(ix3,jx1);
1512 dy31 = _mm256_sub_ps(iy3,jy1);
1513 dz31 = _mm256_sub_ps(iz3,jz1);
1514 dx32 = _mm256_sub_ps(ix3,jx2);
1515 dy32 = _mm256_sub_ps(iy3,jy2);
1516 dz32 = _mm256_sub_ps(iz3,jz2);
1517 dx33 = _mm256_sub_ps(ix3,jx3);
1518 dy33 = _mm256_sub_ps(iy3,jy3);
1519 dz33 = _mm256_sub_ps(iz3,jz3);
1521 /* Calculate squared distance and things based on it */
1522 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
1523 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
1524 rsq13 = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
1525 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
1526 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
1527 rsq23 = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
1528 rsq31 = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
1529 rsq32 = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
1530 rsq33 = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
1532 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
1533 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
1534 rinv13 = gmx_mm256_invsqrt_ps(rsq13);
1535 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
1536 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
1537 rinv23 = gmx_mm256_invsqrt_ps(rsq23);
1538 rinv31 = gmx_mm256_invsqrt_ps(rsq31);
1539 rinv32 = gmx_mm256_invsqrt_ps(rsq32);
1540 rinv33 = gmx_mm256_invsqrt_ps(rsq33);
1542 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
1543 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
1544 rinvsq13 = _mm256_mul_ps(rinv13,rinv13);
1545 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
1546 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
1547 rinvsq23 = _mm256_mul_ps(rinv23,rinv23);
1548 rinvsq31 = _mm256_mul_ps(rinv31,rinv31);
1549 rinvsq32 = _mm256_mul_ps(rinv32,rinv32);
1550 rinvsq33 = _mm256_mul_ps(rinv33,rinv33);
1552 fjx1 = _mm256_setzero_ps();
1553 fjy1 = _mm256_setzero_ps();
1554 fjz1 = _mm256_setzero_ps();
1555 fjx2 = _mm256_setzero_ps();
1556 fjy2 = _mm256_setzero_ps();
1557 fjz2 = _mm256_setzero_ps();
1558 fjx3 = _mm256_setzero_ps();
1559 fjy3 = _mm256_setzero_ps();
1560 fjz3 = _mm256_setzero_ps();
1562 /**************************
1563 * CALCULATE INTERACTIONS *
1564 **************************/
1566 /* COULOMB ELECTROSTATICS */
1567 velec = _mm256_mul_ps(qq11,rinv11);
1568 felec = _mm256_mul_ps(velec,rinvsq11);
1572 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1574 /* Calculate temporary vectorial force */
1575 tx = _mm256_mul_ps(fscal,dx11);
1576 ty = _mm256_mul_ps(fscal,dy11);
1577 tz = _mm256_mul_ps(fscal,dz11);
1579 /* Update vectorial force */
1580 fix1 = _mm256_add_ps(fix1,tx);
1581 fiy1 = _mm256_add_ps(fiy1,ty);
1582 fiz1 = _mm256_add_ps(fiz1,tz);
1584 fjx1 = _mm256_add_ps(fjx1,tx);
1585 fjy1 = _mm256_add_ps(fjy1,ty);
1586 fjz1 = _mm256_add_ps(fjz1,tz);
1588 /**************************
1589 * CALCULATE INTERACTIONS *
1590 **************************/
1592 /* COULOMB ELECTROSTATICS */
1593 velec = _mm256_mul_ps(qq12,rinv12);
1594 felec = _mm256_mul_ps(velec,rinvsq12);
1598 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1600 /* Calculate temporary vectorial force */
1601 tx = _mm256_mul_ps(fscal,dx12);
1602 ty = _mm256_mul_ps(fscal,dy12);
1603 tz = _mm256_mul_ps(fscal,dz12);
1605 /* Update vectorial force */
1606 fix1 = _mm256_add_ps(fix1,tx);
1607 fiy1 = _mm256_add_ps(fiy1,ty);
1608 fiz1 = _mm256_add_ps(fiz1,tz);
1610 fjx2 = _mm256_add_ps(fjx2,tx);
1611 fjy2 = _mm256_add_ps(fjy2,ty);
1612 fjz2 = _mm256_add_ps(fjz2,tz);
1614 /**************************
1615 * CALCULATE INTERACTIONS *
1616 **************************/
1618 /* COULOMB ELECTROSTATICS */
1619 velec = _mm256_mul_ps(qq13,rinv13);
1620 felec = _mm256_mul_ps(velec,rinvsq13);
1624 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1626 /* Calculate temporary vectorial force */
1627 tx = _mm256_mul_ps(fscal,dx13);
1628 ty = _mm256_mul_ps(fscal,dy13);
1629 tz = _mm256_mul_ps(fscal,dz13);
1631 /* Update vectorial force */
1632 fix1 = _mm256_add_ps(fix1,tx);
1633 fiy1 = _mm256_add_ps(fiy1,ty);
1634 fiz1 = _mm256_add_ps(fiz1,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 /* COULOMB ELECTROSTATICS */
1645 velec = _mm256_mul_ps(qq21,rinv21);
1646 felec = _mm256_mul_ps(velec,rinvsq21);
1650 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1652 /* Calculate temporary vectorial force */
1653 tx = _mm256_mul_ps(fscal,dx21);
1654 ty = _mm256_mul_ps(fscal,dy21);
1655 tz = _mm256_mul_ps(fscal,dz21);
1657 /* Update vectorial force */
1658 fix2 = _mm256_add_ps(fix2,tx);
1659 fiy2 = _mm256_add_ps(fiy2,ty);
1660 fiz2 = _mm256_add_ps(fiz2,tz);
1662 fjx1 = _mm256_add_ps(fjx1,tx);
1663 fjy1 = _mm256_add_ps(fjy1,ty);
1664 fjz1 = _mm256_add_ps(fjz1,tz);
1666 /**************************
1667 * CALCULATE INTERACTIONS *
1668 **************************/
1670 /* COULOMB ELECTROSTATICS */
1671 velec = _mm256_mul_ps(qq22,rinv22);
1672 felec = _mm256_mul_ps(velec,rinvsq22);
1676 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1678 /* Calculate temporary vectorial force */
1679 tx = _mm256_mul_ps(fscal,dx22);
1680 ty = _mm256_mul_ps(fscal,dy22);
1681 tz = _mm256_mul_ps(fscal,dz22);
1683 /* Update vectorial force */
1684 fix2 = _mm256_add_ps(fix2,tx);
1685 fiy2 = _mm256_add_ps(fiy2,ty);
1686 fiz2 = _mm256_add_ps(fiz2,tz);
1688 fjx2 = _mm256_add_ps(fjx2,tx);
1689 fjy2 = _mm256_add_ps(fjy2,ty);
1690 fjz2 = _mm256_add_ps(fjz2,tz);
1692 /**************************
1693 * CALCULATE INTERACTIONS *
1694 **************************/
1696 /* COULOMB ELECTROSTATICS */
1697 velec = _mm256_mul_ps(qq23,rinv23);
1698 felec = _mm256_mul_ps(velec,rinvsq23);
1702 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1704 /* Calculate temporary vectorial force */
1705 tx = _mm256_mul_ps(fscal,dx23);
1706 ty = _mm256_mul_ps(fscal,dy23);
1707 tz = _mm256_mul_ps(fscal,dz23);
1709 /* Update vectorial force */
1710 fix2 = _mm256_add_ps(fix2,tx);
1711 fiy2 = _mm256_add_ps(fiy2,ty);
1712 fiz2 = _mm256_add_ps(fiz2,tz);
1714 fjx3 = _mm256_add_ps(fjx3,tx);
1715 fjy3 = _mm256_add_ps(fjy3,ty);
1716 fjz3 = _mm256_add_ps(fjz3,tz);
1718 /**************************
1719 * CALCULATE INTERACTIONS *
1720 **************************/
1722 /* COULOMB ELECTROSTATICS */
1723 velec = _mm256_mul_ps(qq31,rinv31);
1724 felec = _mm256_mul_ps(velec,rinvsq31);
1728 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1730 /* Calculate temporary vectorial force */
1731 tx = _mm256_mul_ps(fscal,dx31);
1732 ty = _mm256_mul_ps(fscal,dy31);
1733 tz = _mm256_mul_ps(fscal,dz31);
1735 /* Update vectorial force */
1736 fix3 = _mm256_add_ps(fix3,tx);
1737 fiy3 = _mm256_add_ps(fiy3,ty);
1738 fiz3 = _mm256_add_ps(fiz3,tz);
1740 fjx1 = _mm256_add_ps(fjx1,tx);
1741 fjy1 = _mm256_add_ps(fjy1,ty);
1742 fjz1 = _mm256_add_ps(fjz1,tz);
1744 /**************************
1745 * CALCULATE INTERACTIONS *
1746 **************************/
1748 /* COULOMB ELECTROSTATICS */
1749 velec = _mm256_mul_ps(qq32,rinv32);
1750 felec = _mm256_mul_ps(velec,rinvsq32);
1754 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1756 /* Calculate temporary vectorial force */
1757 tx = _mm256_mul_ps(fscal,dx32);
1758 ty = _mm256_mul_ps(fscal,dy32);
1759 tz = _mm256_mul_ps(fscal,dz32);
1761 /* Update vectorial force */
1762 fix3 = _mm256_add_ps(fix3,tx);
1763 fiy3 = _mm256_add_ps(fiy3,ty);
1764 fiz3 = _mm256_add_ps(fiz3,tz);
1766 fjx2 = _mm256_add_ps(fjx2,tx);
1767 fjy2 = _mm256_add_ps(fjy2,ty);
1768 fjz2 = _mm256_add_ps(fjz2,tz);
1770 /**************************
1771 * CALCULATE INTERACTIONS *
1772 **************************/
1774 /* COULOMB ELECTROSTATICS */
1775 velec = _mm256_mul_ps(qq33,rinv33);
1776 felec = _mm256_mul_ps(velec,rinvsq33);
1780 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1782 /* Calculate temporary vectorial force */
1783 tx = _mm256_mul_ps(fscal,dx33);
1784 ty = _mm256_mul_ps(fscal,dy33);
1785 tz = _mm256_mul_ps(fscal,dz33);
1787 /* Update vectorial force */
1788 fix3 = _mm256_add_ps(fix3,tx);
1789 fiy3 = _mm256_add_ps(fiy3,ty);
1790 fiz3 = _mm256_add_ps(fiz3,tz);
1792 fjx3 = _mm256_add_ps(fjx3,tx);
1793 fjy3 = _mm256_add_ps(fjy3,ty);
1794 fjz3 = _mm256_add_ps(fjz3,tz);
1796 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1797 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1798 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1799 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1800 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1801 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1802 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1803 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1805 gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
1806 fjptrE+DIM,fjptrF+DIM,fjptrG+DIM,fjptrH+DIM,
1807 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1809 /* Inner loop uses 234 flops */
1812 /* End of innermost loop */
1814 gmx_mm256_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1815 f+i_coord_offset+DIM,fshift+i_shift_offset);
1817 /* Increment number of inner iterations */
1818 inneriter += j_index_end - j_index_start;
1820 /* Outer loop uses 18 flops */
1823 /* Increment number of outer iterations */
1826 /* Update outer/inner flops */
1828 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_F,outeriter*18 + inneriter*234);