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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_GeomP1P1_VF_avx_256_single
54 * Electrostatics interaction: Ewald
55 * VdW interaction: None
56 * Geometry: Particle-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecEw_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;
96 __m128i ewitab_lo,ewitab_hi;
97 __m256 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
98 __m256 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
100 __m256 dummy_mask,cutoff_mask;
101 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
102 __m256 one = _mm256_set1_ps(1.0);
103 __m256 two = _mm256_set1_ps(2.0);
109 jindex = nlist->jindex;
111 shiftidx = nlist->shift;
113 shiftvec = fr->shift_vec[0];
114 fshift = fr->fshift[0];
115 facel = _mm256_set1_ps(fr->epsfac);
116 charge = mdatoms->chargeA;
118 sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
119 beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
120 beta2 = _mm256_mul_ps(beta,beta);
121 beta3 = _mm256_mul_ps(beta,beta2);
123 ewtab = fr->ic->tabq_coul_FDV0;
124 ewtabscale = _mm256_set1_ps(fr->ic->tabq_scale);
125 ewtabhalfspace = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
127 /* Avoid stupid compiler warnings */
128 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
141 for(iidx=0;iidx<4*DIM;iidx++)
146 /* Start outer loop over neighborlists */
147 for(iidx=0; iidx<nri; iidx++)
149 /* Load shift vector for this list */
150 i_shift_offset = DIM*shiftidx[iidx];
152 /* Load limits for loop over neighbors */
153 j_index_start = jindex[iidx];
154 j_index_end = jindex[iidx+1];
156 /* Get outer coordinate index */
158 i_coord_offset = DIM*inr;
160 /* Load i particle coords and add shift vector */
161 gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
163 fix0 = _mm256_setzero_ps();
164 fiy0 = _mm256_setzero_ps();
165 fiz0 = _mm256_setzero_ps();
167 /* Load parameters for i particles */
168 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
170 /* Reset potential sums */
171 velecsum = _mm256_setzero_ps();
173 /* Start inner kernel loop */
174 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
177 /* Get j neighbor index, and coordinate index */
186 j_coord_offsetA = DIM*jnrA;
187 j_coord_offsetB = DIM*jnrB;
188 j_coord_offsetC = DIM*jnrC;
189 j_coord_offsetD = DIM*jnrD;
190 j_coord_offsetE = DIM*jnrE;
191 j_coord_offsetF = DIM*jnrF;
192 j_coord_offsetG = DIM*jnrG;
193 j_coord_offsetH = DIM*jnrH;
195 /* load j atom coordinates */
196 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
197 x+j_coord_offsetC,x+j_coord_offsetD,
198 x+j_coord_offsetE,x+j_coord_offsetF,
199 x+j_coord_offsetG,x+j_coord_offsetH,
202 /* Calculate displacement vector */
203 dx00 = _mm256_sub_ps(ix0,jx0);
204 dy00 = _mm256_sub_ps(iy0,jy0);
205 dz00 = _mm256_sub_ps(iz0,jz0);
207 /* Calculate squared distance and things based on it */
208 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
210 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
212 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
214 /* Load parameters for j particles */
215 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
216 charge+jnrC+0,charge+jnrD+0,
217 charge+jnrE+0,charge+jnrF+0,
218 charge+jnrG+0,charge+jnrH+0);
220 /**************************
221 * CALCULATE INTERACTIONS *
222 **************************/
224 r00 = _mm256_mul_ps(rsq00,rinv00);
226 /* Compute parameters for interactions between i and j atoms */
227 qq00 = _mm256_mul_ps(iq0,jq0);
229 /* EWALD ELECTROSTATICS */
231 /* Analytical PME correction */
232 zeta2 = _mm256_mul_ps(beta2,rsq00);
233 rinv3 = _mm256_mul_ps(rinvsq00,rinv00);
234 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
235 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
236 felec = _mm256_mul_ps(qq00,felec);
237 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
238 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
239 velec = _mm256_sub_ps(rinv00,pmecorrV);
240 velec = _mm256_mul_ps(qq00,velec);
242 /* Update potential sum for this i atom from the interaction with this j atom. */
243 velecsum = _mm256_add_ps(velecsum,velec);
247 /* Calculate temporary vectorial force */
248 tx = _mm256_mul_ps(fscal,dx00);
249 ty = _mm256_mul_ps(fscal,dy00);
250 tz = _mm256_mul_ps(fscal,dz00);
252 /* Update vectorial force */
253 fix0 = _mm256_add_ps(fix0,tx);
254 fiy0 = _mm256_add_ps(fiy0,ty);
255 fiz0 = _mm256_add_ps(fiz0,tz);
257 fjptrA = f+j_coord_offsetA;
258 fjptrB = f+j_coord_offsetB;
259 fjptrC = f+j_coord_offsetC;
260 fjptrD = f+j_coord_offsetD;
261 fjptrE = f+j_coord_offsetE;
262 fjptrF = f+j_coord_offsetF;
263 fjptrG = f+j_coord_offsetG;
264 fjptrH = f+j_coord_offsetH;
265 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
267 /* Inner loop uses 84 flops */
273 /* Get j neighbor index, and coordinate index */
274 jnrlistA = jjnr[jidx];
275 jnrlistB = jjnr[jidx+1];
276 jnrlistC = jjnr[jidx+2];
277 jnrlistD = jjnr[jidx+3];
278 jnrlistE = jjnr[jidx+4];
279 jnrlistF = jjnr[jidx+5];
280 jnrlistG = jjnr[jidx+6];
281 jnrlistH = jjnr[jidx+7];
282 /* Sign of each element will be negative for non-real atoms.
283 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
284 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
286 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
287 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
289 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
290 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
291 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
292 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
293 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
294 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
295 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
296 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
297 j_coord_offsetA = DIM*jnrA;
298 j_coord_offsetB = DIM*jnrB;
299 j_coord_offsetC = DIM*jnrC;
300 j_coord_offsetD = DIM*jnrD;
301 j_coord_offsetE = DIM*jnrE;
302 j_coord_offsetF = DIM*jnrF;
303 j_coord_offsetG = DIM*jnrG;
304 j_coord_offsetH = DIM*jnrH;
306 /* load j atom coordinates */
307 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
308 x+j_coord_offsetC,x+j_coord_offsetD,
309 x+j_coord_offsetE,x+j_coord_offsetF,
310 x+j_coord_offsetG,x+j_coord_offsetH,
313 /* Calculate displacement vector */
314 dx00 = _mm256_sub_ps(ix0,jx0);
315 dy00 = _mm256_sub_ps(iy0,jy0);
316 dz00 = _mm256_sub_ps(iz0,jz0);
318 /* Calculate squared distance and things based on it */
319 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
321 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
323 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
325 /* Load parameters for j particles */
326 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
327 charge+jnrC+0,charge+jnrD+0,
328 charge+jnrE+0,charge+jnrF+0,
329 charge+jnrG+0,charge+jnrH+0);
331 /**************************
332 * CALCULATE INTERACTIONS *
333 **************************/
335 r00 = _mm256_mul_ps(rsq00,rinv00);
336 r00 = _mm256_andnot_ps(dummy_mask,r00);
338 /* Compute parameters for interactions between i and j atoms */
339 qq00 = _mm256_mul_ps(iq0,jq0);
341 /* EWALD ELECTROSTATICS */
343 /* Analytical PME correction */
344 zeta2 = _mm256_mul_ps(beta2,rsq00);
345 rinv3 = _mm256_mul_ps(rinvsq00,rinv00);
346 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
347 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
348 felec = _mm256_mul_ps(qq00,felec);
349 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
350 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
351 velec = _mm256_sub_ps(rinv00,pmecorrV);
352 velec = _mm256_mul_ps(qq00,velec);
354 /* Update potential sum for this i atom from the interaction with this j atom. */
355 velec = _mm256_andnot_ps(dummy_mask,velec);
356 velecsum = _mm256_add_ps(velecsum,velec);
360 fscal = _mm256_andnot_ps(dummy_mask,fscal);
362 /* Calculate temporary vectorial force */
363 tx = _mm256_mul_ps(fscal,dx00);
364 ty = _mm256_mul_ps(fscal,dy00);
365 tz = _mm256_mul_ps(fscal,dz00);
367 /* Update vectorial force */
368 fix0 = _mm256_add_ps(fix0,tx);
369 fiy0 = _mm256_add_ps(fiy0,ty);
370 fiz0 = _mm256_add_ps(fiz0,tz);
372 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
373 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
374 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
375 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
376 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
377 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
378 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
379 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
380 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
382 /* Inner loop uses 85 flops */
385 /* End of innermost loop */
387 gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
388 f+i_coord_offset,fshift+i_shift_offset);
391 /* Update potential energies */
392 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
394 /* Increment number of inner iterations */
395 inneriter += j_index_end - j_index_start;
397 /* Outer loop uses 8 flops */
400 /* Increment number of outer iterations */
403 /* Update outer/inner flops */
405 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*8 + inneriter*85);
408 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwNone_GeomP1P1_F_avx_256_single
409 * Electrostatics interaction: Ewald
410 * VdW interaction: None
411 * Geometry: Particle-Particle
412 * Calculate force/pot: Force
415 nb_kernel_ElecEw_VdwNone_GeomP1P1_F_avx_256_single
416 (t_nblist * gmx_restrict nlist,
417 rvec * gmx_restrict xx,
418 rvec * gmx_restrict ff,
419 t_forcerec * gmx_restrict fr,
420 t_mdatoms * gmx_restrict mdatoms,
421 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
422 t_nrnb * gmx_restrict nrnb)
424 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
425 * just 0 for non-waters.
426 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
427 * jnr indices corresponding to data put in the four positions in the SIMD register.
429 int i_shift_offset,i_coord_offset,outeriter,inneriter;
430 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
431 int jnrA,jnrB,jnrC,jnrD;
432 int jnrE,jnrF,jnrG,jnrH;
433 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
434 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
435 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
436 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
437 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
439 real *shiftvec,*fshift,*x,*f;
440 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
442 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
443 real * vdwioffsetptr0;
444 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
445 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
446 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
447 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
448 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
451 __m128i ewitab_lo,ewitab_hi;
452 __m256 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
453 __m256 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
455 __m256 dummy_mask,cutoff_mask;
456 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
457 __m256 one = _mm256_set1_ps(1.0);
458 __m256 two = _mm256_set1_ps(2.0);
464 jindex = nlist->jindex;
466 shiftidx = nlist->shift;
468 shiftvec = fr->shift_vec[0];
469 fshift = fr->fshift[0];
470 facel = _mm256_set1_ps(fr->epsfac);
471 charge = mdatoms->chargeA;
473 sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
474 beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
475 beta2 = _mm256_mul_ps(beta,beta);
476 beta3 = _mm256_mul_ps(beta,beta2);
478 ewtab = fr->ic->tabq_coul_F;
479 ewtabscale = _mm256_set1_ps(fr->ic->tabq_scale);
480 ewtabhalfspace = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
482 /* Avoid stupid compiler warnings */
483 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
496 for(iidx=0;iidx<4*DIM;iidx++)
501 /* Start outer loop over neighborlists */
502 for(iidx=0; iidx<nri; iidx++)
504 /* Load shift vector for this list */
505 i_shift_offset = DIM*shiftidx[iidx];
507 /* Load limits for loop over neighbors */
508 j_index_start = jindex[iidx];
509 j_index_end = jindex[iidx+1];
511 /* Get outer coordinate index */
513 i_coord_offset = DIM*inr;
515 /* Load i particle coords and add shift vector */
516 gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
518 fix0 = _mm256_setzero_ps();
519 fiy0 = _mm256_setzero_ps();
520 fiz0 = _mm256_setzero_ps();
522 /* Load parameters for i particles */
523 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
525 /* Start inner kernel loop */
526 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
529 /* Get j neighbor index, and coordinate index */
538 j_coord_offsetA = DIM*jnrA;
539 j_coord_offsetB = DIM*jnrB;
540 j_coord_offsetC = DIM*jnrC;
541 j_coord_offsetD = DIM*jnrD;
542 j_coord_offsetE = DIM*jnrE;
543 j_coord_offsetF = DIM*jnrF;
544 j_coord_offsetG = DIM*jnrG;
545 j_coord_offsetH = DIM*jnrH;
547 /* load j atom coordinates */
548 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
549 x+j_coord_offsetC,x+j_coord_offsetD,
550 x+j_coord_offsetE,x+j_coord_offsetF,
551 x+j_coord_offsetG,x+j_coord_offsetH,
554 /* Calculate displacement vector */
555 dx00 = _mm256_sub_ps(ix0,jx0);
556 dy00 = _mm256_sub_ps(iy0,jy0);
557 dz00 = _mm256_sub_ps(iz0,jz0);
559 /* Calculate squared distance and things based on it */
560 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
562 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
564 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
566 /* Load parameters for j particles */
567 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
568 charge+jnrC+0,charge+jnrD+0,
569 charge+jnrE+0,charge+jnrF+0,
570 charge+jnrG+0,charge+jnrH+0);
572 /**************************
573 * CALCULATE INTERACTIONS *
574 **************************/
576 r00 = _mm256_mul_ps(rsq00,rinv00);
578 /* Compute parameters for interactions between i and j atoms */
579 qq00 = _mm256_mul_ps(iq0,jq0);
581 /* EWALD ELECTROSTATICS */
583 /* Analytical PME correction */
584 zeta2 = _mm256_mul_ps(beta2,rsq00);
585 rinv3 = _mm256_mul_ps(rinvsq00,rinv00);
586 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
587 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
588 felec = _mm256_mul_ps(qq00,felec);
592 /* Calculate temporary vectorial force */
593 tx = _mm256_mul_ps(fscal,dx00);
594 ty = _mm256_mul_ps(fscal,dy00);
595 tz = _mm256_mul_ps(fscal,dz00);
597 /* Update vectorial force */
598 fix0 = _mm256_add_ps(fix0,tx);
599 fiy0 = _mm256_add_ps(fiy0,ty);
600 fiz0 = _mm256_add_ps(fiz0,tz);
602 fjptrA = f+j_coord_offsetA;
603 fjptrB = f+j_coord_offsetB;
604 fjptrC = f+j_coord_offsetC;
605 fjptrD = f+j_coord_offsetD;
606 fjptrE = f+j_coord_offsetE;
607 fjptrF = f+j_coord_offsetF;
608 fjptrG = f+j_coord_offsetG;
609 fjptrH = f+j_coord_offsetH;
610 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
612 /* Inner loop uses 56 flops */
618 /* Get j neighbor index, and coordinate index */
619 jnrlistA = jjnr[jidx];
620 jnrlistB = jjnr[jidx+1];
621 jnrlistC = jjnr[jidx+2];
622 jnrlistD = jjnr[jidx+3];
623 jnrlistE = jjnr[jidx+4];
624 jnrlistF = jjnr[jidx+5];
625 jnrlistG = jjnr[jidx+6];
626 jnrlistH = jjnr[jidx+7];
627 /* Sign of each element will be negative for non-real atoms.
628 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
629 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
631 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
632 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
634 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
635 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
636 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
637 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
638 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
639 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
640 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
641 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
642 j_coord_offsetA = DIM*jnrA;
643 j_coord_offsetB = DIM*jnrB;
644 j_coord_offsetC = DIM*jnrC;
645 j_coord_offsetD = DIM*jnrD;
646 j_coord_offsetE = DIM*jnrE;
647 j_coord_offsetF = DIM*jnrF;
648 j_coord_offsetG = DIM*jnrG;
649 j_coord_offsetH = DIM*jnrH;
651 /* load j atom coordinates */
652 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
653 x+j_coord_offsetC,x+j_coord_offsetD,
654 x+j_coord_offsetE,x+j_coord_offsetF,
655 x+j_coord_offsetG,x+j_coord_offsetH,
658 /* Calculate displacement vector */
659 dx00 = _mm256_sub_ps(ix0,jx0);
660 dy00 = _mm256_sub_ps(iy0,jy0);
661 dz00 = _mm256_sub_ps(iz0,jz0);
663 /* Calculate squared distance and things based on it */
664 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
666 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
668 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
670 /* Load parameters for j particles */
671 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
672 charge+jnrC+0,charge+jnrD+0,
673 charge+jnrE+0,charge+jnrF+0,
674 charge+jnrG+0,charge+jnrH+0);
676 /**************************
677 * CALCULATE INTERACTIONS *
678 **************************/
680 r00 = _mm256_mul_ps(rsq00,rinv00);
681 r00 = _mm256_andnot_ps(dummy_mask,r00);
683 /* Compute parameters for interactions between i and j atoms */
684 qq00 = _mm256_mul_ps(iq0,jq0);
686 /* EWALD ELECTROSTATICS */
688 /* Analytical PME correction */
689 zeta2 = _mm256_mul_ps(beta2,rsq00);
690 rinv3 = _mm256_mul_ps(rinvsq00,rinv00);
691 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
692 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
693 felec = _mm256_mul_ps(qq00,felec);
697 fscal = _mm256_andnot_ps(dummy_mask,fscal);
699 /* Calculate temporary vectorial force */
700 tx = _mm256_mul_ps(fscal,dx00);
701 ty = _mm256_mul_ps(fscal,dy00);
702 tz = _mm256_mul_ps(fscal,dz00);
704 /* Update vectorial force */
705 fix0 = _mm256_add_ps(fix0,tx);
706 fiy0 = _mm256_add_ps(fiy0,ty);
707 fiz0 = _mm256_add_ps(fiz0,tz);
709 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
710 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
711 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
712 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
713 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
714 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
715 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
716 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
717 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
719 /* Inner loop uses 57 flops */
722 /* End of innermost loop */
724 gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
725 f+i_coord_offset,fshift+i_shift_offset);
727 /* Increment number of inner iterations */
728 inneriter += j_index_end - j_index_start;
730 /* Outer loop uses 7 flops */
733 /* Increment number of outer iterations */
736 /* Update outer/inner flops */
738 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*7 + inneriter*57);