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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_ElecCoul_VdwNone_GeomP1P1_VF_avx_256_single
54 * Electrostatics interaction: Coulomb
55 * VdW interaction: None
56 * Geometry: Particle-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecCoul_VdwNone_GeomP1P1_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 * vdwioffsetptr0;
89 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
90 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
91 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
92 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
93 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
95 __m256 dummy_mask,cutoff_mask;
96 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
97 __m256 one = _mm256_set1_ps(1.0);
98 __m256 two = _mm256_set1_ps(2.0);
104 jindex = nlist->jindex;
106 shiftidx = nlist->shift;
108 shiftvec = fr->shift_vec[0];
109 fshift = fr->fshift[0];
110 facel = _mm256_set1_ps(fr->epsfac);
111 charge = mdatoms->chargeA;
113 /* Avoid stupid compiler warnings */
114 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
127 for(iidx=0;iidx<4*DIM;iidx++)
132 /* Start outer loop over neighborlists */
133 for(iidx=0; iidx<nri; iidx++)
135 /* Load shift vector for this list */
136 i_shift_offset = DIM*shiftidx[iidx];
138 /* Load limits for loop over neighbors */
139 j_index_start = jindex[iidx];
140 j_index_end = jindex[iidx+1];
142 /* Get outer coordinate index */
144 i_coord_offset = DIM*inr;
146 /* Load i particle coords and add shift vector */
147 gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
149 fix0 = _mm256_setzero_ps();
150 fiy0 = _mm256_setzero_ps();
151 fiz0 = _mm256_setzero_ps();
153 /* Load parameters for i particles */
154 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
156 /* Reset potential sums */
157 velecsum = _mm256_setzero_ps();
159 /* Start inner kernel loop */
160 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
163 /* Get j neighbor index, and coordinate index */
172 j_coord_offsetA = DIM*jnrA;
173 j_coord_offsetB = DIM*jnrB;
174 j_coord_offsetC = DIM*jnrC;
175 j_coord_offsetD = DIM*jnrD;
176 j_coord_offsetE = DIM*jnrE;
177 j_coord_offsetF = DIM*jnrF;
178 j_coord_offsetG = DIM*jnrG;
179 j_coord_offsetH = DIM*jnrH;
181 /* load j atom coordinates */
182 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
183 x+j_coord_offsetC,x+j_coord_offsetD,
184 x+j_coord_offsetE,x+j_coord_offsetF,
185 x+j_coord_offsetG,x+j_coord_offsetH,
188 /* Calculate displacement vector */
189 dx00 = _mm256_sub_ps(ix0,jx0);
190 dy00 = _mm256_sub_ps(iy0,jy0);
191 dz00 = _mm256_sub_ps(iz0,jz0);
193 /* Calculate squared distance and things based on it */
194 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
196 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
198 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
200 /* Load parameters for j particles */
201 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
202 charge+jnrC+0,charge+jnrD+0,
203 charge+jnrE+0,charge+jnrF+0,
204 charge+jnrG+0,charge+jnrH+0);
206 /**************************
207 * CALCULATE INTERACTIONS *
208 **************************/
210 /* Compute parameters for interactions between i and j atoms */
211 qq00 = _mm256_mul_ps(iq0,jq0);
213 /* COULOMB ELECTROSTATICS */
214 velec = _mm256_mul_ps(qq00,rinv00);
215 felec = _mm256_mul_ps(velec,rinvsq00);
217 /* Update potential sum for this i atom from the interaction with this j atom. */
218 velecsum = _mm256_add_ps(velecsum,velec);
222 /* Calculate temporary vectorial force */
223 tx = _mm256_mul_ps(fscal,dx00);
224 ty = _mm256_mul_ps(fscal,dy00);
225 tz = _mm256_mul_ps(fscal,dz00);
227 /* Update vectorial force */
228 fix0 = _mm256_add_ps(fix0,tx);
229 fiy0 = _mm256_add_ps(fiy0,ty);
230 fiz0 = _mm256_add_ps(fiz0,tz);
232 fjptrA = f+j_coord_offsetA;
233 fjptrB = f+j_coord_offsetB;
234 fjptrC = f+j_coord_offsetC;
235 fjptrD = f+j_coord_offsetD;
236 fjptrE = f+j_coord_offsetE;
237 fjptrF = f+j_coord_offsetF;
238 fjptrG = f+j_coord_offsetG;
239 fjptrH = f+j_coord_offsetH;
240 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
242 /* Inner loop uses 27 flops */
248 /* Get j neighbor index, and coordinate index */
249 jnrlistA = jjnr[jidx];
250 jnrlistB = jjnr[jidx+1];
251 jnrlistC = jjnr[jidx+2];
252 jnrlistD = jjnr[jidx+3];
253 jnrlistE = jjnr[jidx+4];
254 jnrlistF = jjnr[jidx+5];
255 jnrlistG = jjnr[jidx+6];
256 jnrlistH = jjnr[jidx+7];
257 /* Sign of each element will be negative for non-real atoms.
258 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
259 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
261 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
262 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
264 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
265 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
266 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
267 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
268 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
269 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
270 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
271 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
272 j_coord_offsetA = DIM*jnrA;
273 j_coord_offsetB = DIM*jnrB;
274 j_coord_offsetC = DIM*jnrC;
275 j_coord_offsetD = DIM*jnrD;
276 j_coord_offsetE = DIM*jnrE;
277 j_coord_offsetF = DIM*jnrF;
278 j_coord_offsetG = DIM*jnrG;
279 j_coord_offsetH = DIM*jnrH;
281 /* load j atom coordinates */
282 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
283 x+j_coord_offsetC,x+j_coord_offsetD,
284 x+j_coord_offsetE,x+j_coord_offsetF,
285 x+j_coord_offsetG,x+j_coord_offsetH,
288 /* Calculate displacement vector */
289 dx00 = _mm256_sub_ps(ix0,jx0);
290 dy00 = _mm256_sub_ps(iy0,jy0);
291 dz00 = _mm256_sub_ps(iz0,jz0);
293 /* Calculate squared distance and things based on it */
294 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
296 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
298 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
300 /* Load parameters for j particles */
301 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
302 charge+jnrC+0,charge+jnrD+0,
303 charge+jnrE+0,charge+jnrF+0,
304 charge+jnrG+0,charge+jnrH+0);
306 /**************************
307 * CALCULATE INTERACTIONS *
308 **************************/
310 /* Compute parameters for interactions between i and j atoms */
311 qq00 = _mm256_mul_ps(iq0,jq0);
313 /* COULOMB ELECTROSTATICS */
314 velec = _mm256_mul_ps(qq00,rinv00);
315 felec = _mm256_mul_ps(velec,rinvsq00);
317 /* Update potential sum for this i atom from the interaction with this j atom. */
318 velec = _mm256_andnot_ps(dummy_mask,velec);
319 velecsum = _mm256_add_ps(velecsum,velec);
323 fscal = _mm256_andnot_ps(dummy_mask,fscal);
325 /* Calculate temporary vectorial force */
326 tx = _mm256_mul_ps(fscal,dx00);
327 ty = _mm256_mul_ps(fscal,dy00);
328 tz = _mm256_mul_ps(fscal,dz00);
330 /* Update vectorial force */
331 fix0 = _mm256_add_ps(fix0,tx);
332 fiy0 = _mm256_add_ps(fiy0,ty);
333 fiz0 = _mm256_add_ps(fiz0,tz);
335 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
336 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
337 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
338 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
339 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
340 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
341 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
342 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
343 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
345 /* Inner loop uses 27 flops */
348 /* End of innermost loop */
350 gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
351 f+i_coord_offset,fshift+i_shift_offset);
354 /* Update potential energies */
355 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
357 /* Increment number of inner iterations */
358 inneriter += j_index_end - j_index_start;
360 /* Outer loop uses 8 flops */
363 /* Increment number of outer iterations */
366 /* Update outer/inner flops */
368 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*8 + inneriter*27);
371 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwNone_GeomP1P1_F_avx_256_single
372 * Electrostatics interaction: Coulomb
373 * VdW interaction: None
374 * Geometry: Particle-Particle
375 * Calculate force/pot: Force
378 nb_kernel_ElecCoul_VdwNone_GeomP1P1_F_avx_256_single
379 (t_nblist * gmx_restrict nlist,
380 rvec * gmx_restrict xx,
381 rvec * gmx_restrict ff,
382 t_forcerec * gmx_restrict fr,
383 t_mdatoms * gmx_restrict mdatoms,
384 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
385 t_nrnb * gmx_restrict nrnb)
387 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
388 * just 0 for non-waters.
389 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
390 * jnr indices corresponding to data put in the four positions in the SIMD register.
392 int i_shift_offset,i_coord_offset,outeriter,inneriter;
393 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
394 int jnrA,jnrB,jnrC,jnrD;
395 int jnrE,jnrF,jnrG,jnrH;
396 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
397 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
398 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
399 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
400 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
402 real *shiftvec,*fshift,*x,*f;
403 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
405 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
406 real * vdwioffsetptr0;
407 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
408 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
409 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
410 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
411 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
413 __m256 dummy_mask,cutoff_mask;
414 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
415 __m256 one = _mm256_set1_ps(1.0);
416 __m256 two = _mm256_set1_ps(2.0);
422 jindex = nlist->jindex;
424 shiftidx = nlist->shift;
426 shiftvec = fr->shift_vec[0];
427 fshift = fr->fshift[0];
428 facel = _mm256_set1_ps(fr->epsfac);
429 charge = mdatoms->chargeA;
431 /* Avoid stupid compiler warnings */
432 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
445 for(iidx=0;iidx<4*DIM;iidx++)
450 /* Start outer loop over neighborlists */
451 for(iidx=0; iidx<nri; iidx++)
453 /* Load shift vector for this list */
454 i_shift_offset = DIM*shiftidx[iidx];
456 /* Load limits for loop over neighbors */
457 j_index_start = jindex[iidx];
458 j_index_end = jindex[iidx+1];
460 /* Get outer coordinate index */
462 i_coord_offset = DIM*inr;
464 /* Load i particle coords and add shift vector */
465 gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
467 fix0 = _mm256_setzero_ps();
468 fiy0 = _mm256_setzero_ps();
469 fiz0 = _mm256_setzero_ps();
471 /* Load parameters for i particles */
472 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
474 /* Start inner kernel loop */
475 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
478 /* Get j neighbor index, and coordinate index */
487 j_coord_offsetA = DIM*jnrA;
488 j_coord_offsetB = DIM*jnrB;
489 j_coord_offsetC = DIM*jnrC;
490 j_coord_offsetD = DIM*jnrD;
491 j_coord_offsetE = DIM*jnrE;
492 j_coord_offsetF = DIM*jnrF;
493 j_coord_offsetG = DIM*jnrG;
494 j_coord_offsetH = DIM*jnrH;
496 /* load j atom coordinates */
497 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
498 x+j_coord_offsetC,x+j_coord_offsetD,
499 x+j_coord_offsetE,x+j_coord_offsetF,
500 x+j_coord_offsetG,x+j_coord_offsetH,
503 /* Calculate displacement vector */
504 dx00 = _mm256_sub_ps(ix0,jx0);
505 dy00 = _mm256_sub_ps(iy0,jy0);
506 dz00 = _mm256_sub_ps(iz0,jz0);
508 /* Calculate squared distance and things based on it */
509 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
511 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
513 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
515 /* Load parameters for j particles */
516 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
517 charge+jnrC+0,charge+jnrD+0,
518 charge+jnrE+0,charge+jnrF+0,
519 charge+jnrG+0,charge+jnrH+0);
521 /**************************
522 * CALCULATE INTERACTIONS *
523 **************************/
525 /* Compute parameters for interactions between i and j atoms */
526 qq00 = _mm256_mul_ps(iq0,jq0);
528 /* COULOMB ELECTROSTATICS */
529 velec = _mm256_mul_ps(qq00,rinv00);
530 felec = _mm256_mul_ps(velec,rinvsq00);
534 /* Calculate temporary vectorial force */
535 tx = _mm256_mul_ps(fscal,dx00);
536 ty = _mm256_mul_ps(fscal,dy00);
537 tz = _mm256_mul_ps(fscal,dz00);
539 /* Update vectorial force */
540 fix0 = _mm256_add_ps(fix0,tx);
541 fiy0 = _mm256_add_ps(fiy0,ty);
542 fiz0 = _mm256_add_ps(fiz0,tz);
544 fjptrA = f+j_coord_offsetA;
545 fjptrB = f+j_coord_offsetB;
546 fjptrC = f+j_coord_offsetC;
547 fjptrD = f+j_coord_offsetD;
548 fjptrE = f+j_coord_offsetE;
549 fjptrF = f+j_coord_offsetF;
550 fjptrG = f+j_coord_offsetG;
551 fjptrH = f+j_coord_offsetH;
552 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
554 /* Inner loop uses 26 flops */
560 /* Get j neighbor index, and coordinate index */
561 jnrlistA = jjnr[jidx];
562 jnrlistB = jjnr[jidx+1];
563 jnrlistC = jjnr[jidx+2];
564 jnrlistD = jjnr[jidx+3];
565 jnrlistE = jjnr[jidx+4];
566 jnrlistF = jjnr[jidx+5];
567 jnrlistG = jjnr[jidx+6];
568 jnrlistH = jjnr[jidx+7];
569 /* Sign of each element will be negative for non-real atoms.
570 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
571 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
573 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
574 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
576 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
577 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
578 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
579 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
580 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
581 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
582 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
583 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
584 j_coord_offsetA = DIM*jnrA;
585 j_coord_offsetB = DIM*jnrB;
586 j_coord_offsetC = DIM*jnrC;
587 j_coord_offsetD = DIM*jnrD;
588 j_coord_offsetE = DIM*jnrE;
589 j_coord_offsetF = DIM*jnrF;
590 j_coord_offsetG = DIM*jnrG;
591 j_coord_offsetH = DIM*jnrH;
593 /* load j atom coordinates */
594 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
595 x+j_coord_offsetC,x+j_coord_offsetD,
596 x+j_coord_offsetE,x+j_coord_offsetF,
597 x+j_coord_offsetG,x+j_coord_offsetH,
600 /* Calculate displacement vector */
601 dx00 = _mm256_sub_ps(ix0,jx0);
602 dy00 = _mm256_sub_ps(iy0,jy0);
603 dz00 = _mm256_sub_ps(iz0,jz0);
605 /* Calculate squared distance and things based on it */
606 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
608 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
610 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
612 /* Load parameters for j particles */
613 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
614 charge+jnrC+0,charge+jnrD+0,
615 charge+jnrE+0,charge+jnrF+0,
616 charge+jnrG+0,charge+jnrH+0);
618 /**************************
619 * CALCULATE INTERACTIONS *
620 **************************/
622 /* Compute parameters for interactions between i and j atoms */
623 qq00 = _mm256_mul_ps(iq0,jq0);
625 /* COULOMB ELECTROSTATICS */
626 velec = _mm256_mul_ps(qq00,rinv00);
627 felec = _mm256_mul_ps(velec,rinvsq00);
631 fscal = _mm256_andnot_ps(dummy_mask,fscal);
633 /* Calculate temporary vectorial force */
634 tx = _mm256_mul_ps(fscal,dx00);
635 ty = _mm256_mul_ps(fscal,dy00);
636 tz = _mm256_mul_ps(fscal,dz00);
638 /* Update vectorial force */
639 fix0 = _mm256_add_ps(fix0,tx);
640 fiy0 = _mm256_add_ps(fiy0,ty);
641 fiz0 = _mm256_add_ps(fiz0,tz);
643 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
644 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
645 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
646 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
647 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
648 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
649 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
650 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
651 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
653 /* Inner loop uses 26 flops */
656 /* End of innermost loop */
658 gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
659 f+i_coord_offset,fshift+i_shift_offset);
661 /* Increment number of inner iterations */
662 inneriter += j_index_end - j_index_start;
664 /* Outer loop uses 7 flops */
667 /* Increment number of outer iterations */
670 /* Update outer/inner flops */
672 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*7 + inneriter*26);