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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_ElecEw_VdwNone_GeomW4W4_VF_avx_256_single
52 * Electrostatics interaction: Ewald
53 * VdW interaction: None
54 * Geometry: Water4-Water4
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecEw_VdwNone_GeomW4W4_VF_avx_256_single
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
74 int jnrA,jnrB,jnrC,jnrD;
75 int jnrE,jnrF,jnrG,jnrH;
76 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
77 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
78 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
79 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
80 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
82 real *shiftvec,*fshift,*x,*f;
83 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
85 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
86 real * vdwioffsetptr1;
87 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
88 real * vdwioffsetptr2;
89 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
90 real * vdwioffsetptr3;
91 __m256 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
92 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D,vdwjidx1E,vdwjidx1F,vdwjidx1G,vdwjidx1H;
93 __m256 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
94 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D,vdwjidx2E,vdwjidx2F,vdwjidx2G,vdwjidx2H;
95 __m256 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
96 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D,vdwjidx3E,vdwjidx3F,vdwjidx3G,vdwjidx3H;
97 __m256 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
98 __m256 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
99 __m256 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
100 __m256 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
101 __m256 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
102 __m256 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
103 __m256 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
104 __m256 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
105 __m256 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
106 __m256 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
107 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
110 __m128i ewitab_lo,ewitab_hi;
111 __m256 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
112 __m256 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
114 __m256 dummy_mask,cutoff_mask;
115 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
116 __m256 one = _mm256_set1_ps(1.0);
117 __m256 two = _mm256_set1_ps(2.0);
123 jindex = nlist->jindex;
125 shiftidx = nlist->shift;
127 shiftvec = fr->shift_vec[0];
128 fshift = fr->fshift[0];
129 facel = _mm256_set1_ps(fr->epsfac);
130 charge = mdatoms->chargeA;
132 sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
133 beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
134 beta2 = _mm256_mul_ps(beta,beta);
135 beta3 = _mm256_mul_ps(beta,beta2);
137 ewtab = fr->ic->tabq_coul_FDV0;
138 ewtabscale = _mm256_set1_ps(fr->ic->tabq_scale);
139 ewtabhalfspace = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
141 /* Setup water-specific parameters */
142 inr = nlist->iinr[0];
143 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
144 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
145 iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
147 jq1 = _mm256_set1_ps(charge[inr+1]);
148 jq2 = _mm256_set1_ps(charge[inr+2]);
149 jq3 = _mm256_set1_ps(charge[inr+3]);
150 qq11 = _mm256_mul_ps(iq1,jq1);
151 qq12 = _mm256_mul_ps(iq1,jq2);
152 qq13 = _mm256_mul_ps(iq1,jq3);
153 qq21 = _mm256_mul_ps(iq2,jq1);
154 qq22 = _mm256_mul_ps(iq2,jq2);
155 qq23 = _mm256_mul_ps(iq2,jq3);
156 qq31 = _mm256_mul_ps(iq3,jq1);
157 qq32 = _mm256_mul_ps(iq3,jq2);
158 qq33 = _mm256_mul_ps(iq3,jq3);
160 /* Avoid stupid compiler warnings */
161 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
174 for(iidx=0;iidx<4*DIM;iidx++)
179 /* Start outer loop over neighborlists */
180 for(iidx=0; iidx<nri; iidx++)
182 /* Load shift vector for this list */
183 i_shift_offset = DIM*shiftidx[iidx];
185 /* Load limits for loop over neighbors */
186 j_index_start = jindex[iidx];
187 j_index_end = jindex[iidx+1];
189 /* Get outer coordinate index */
191 i_coord_offset = DIM*inr;
193 /* Load i particle coords and add shift vector */
194 gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
195 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
197 fix1 = _mm256_setzero_ps();
198 fiy1 = _mm256_setzero_ps();
199 fiz1 = _mm256_setzero_ps();
200 fix2 = _mm256_setzero_ps();
201 fiy2 = _mm256_setzero_ps();
202 fiz2 = _mm256_setzero_ps();
203 fix3 = _mm256_setzero_ps();
204 fiy3 = _mm256_setzero_ps();
205 fiz3 = _mm256_setzero_ps();
207 /* Reset potential sums */
208 velecsum = _mm256_setzero_ps();
210 /* Start inner kernel loop */
211 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
214 /* Get j neighbor index, and coordinate index */
223 j_coord_offsetA = DIM*jnrA;
224 j_coord_offsetB = DIM*jnrB;
225 j_coord_offsetC = DIM*jnrC;
226 j_coord_offsetD = DIM*jnrD;
227 j_coord_offsetE = DIM*jnrE;
228 j_coord_offsetF = DIM*jnrF;
229 j_coord_offsetG = DIM*jnrG;
230 j_coord_offsetH = DIM*jnrH;
232 /* load j atom coordinates */
233 gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
234 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
235 x+j_coord_offsetE+DIM,x+j_coord_offsetF+DIM,
236 x+j_coord_offsetG+DIM,x+j_coord_offsetH+DIM,
237 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
239 /* Calculate displacement vector */
240 dx11 = _mm256_sub_ps(ix1,jx1);
241 dy11 = _mm256_sub_ps(iy1,jy1);
242 dz11 = _mm256_sub_ps(iz1,jz1);
243 dx12 = _mm256_sub_ps(ix1,jx2);
244 dy12 = _mm256_sub_ps(iy1,jy2);
245 dz12 = _mm256_sub_ps(iz1,jz2);
246 dx13 = _mm256_sub_ps(ix1,jx3);
247 dy13 = _mm256_sub_ps(iy1,jy3);
248 dz13 = _mm256_sub_ps(iz1,jz3);
249 dx21 = _mm256_sub_ps(ix2,jx1);
250 dy21 = _mm256_sub_ps(iy2,jy1);
251 dz21 = _mm256_sub_ps(iz2,jz1);
252 dx22 = _mm256_sub_ps(ix2,jx2);
253 dy22 = _mm256_sub_ps(iy2,jy2);
254 dz22 = _mm256_sub_ps(iz2,jz2);
255 dx23 = _mm256_sub_ps(ix2,jx3);
256 dy23 = _mm256_sub_ps(iy2,jy3);
257 dz23 = _mm256_sub_ps(iz2,jz3);
258 dx31 = _mm256_sub_ps(ix3,jx1);
259 dy31 = _mm256_sub_ps(iy3,jy1);
260 dz31 = _mm256_sub_ps(iz3,jz1);
261 dx32 = _mm256_sub_ps(ix3,jx2);
262 dy32 = _mm256_sub_ps(iy3,jy2);
263 dz32 = _mm256_sub_ps(iz3,jz2);
264 dx33 = _mm256_sub_ps(ix3,jx3);
265 dy33 = _mm256_sub_ps(iy3,jy3);
266 dz33 = _mm256_sub_ps(iz3,jz3);
268 /* Calculate squared distance and things based on it */
269 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
270 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
271 rsq13 = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
272 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
273 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
274 rsq23 = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
275 rsq31 = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
276 rsq32 = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
277 rsq33 = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
279 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
280 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
281 rinv13 = gmx_mm256_invsqrt_ps(rsq13);
282 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
283 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
284 rinv23 = gmx_mm256_invsqrt_ps(rsq23);
285 rinv31 = gmx_mm256_invsqrt_ps(rsq31);
286 rinv32 = gmx_mm256_invsqrt_ps(rsq32);
287 rinv33 = gmx_mm256_invsqrt_ps(rsq33);
289 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
290 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
291 rinvsq13 = _mm256_mul_ps(rinv13,rinv13);
292 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
293 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
294 rinvsq23 = _mm256_mul_ps(rinv23,rinv23);
295 rinvsq31 = _mm256_mul_ps(rinv31,rinv31);
296 rinvsq32 = _mm256_mul_ps(rinv32,rinv32);
297 rinvsq33 = _mm256_mul_ps(rinv33,rinv33);
299 fjx1 = _mm256_setzero_ps();
300 fjy1 = _mm256_setzero_ps();
301 fjz1 = _mm256_setzero_ps();
302 fjx2 = _mm256_setzero_ps();
303 fjy2 = _mm256_setzero_ps();
304 fjz2 = _mm256_setzero_ps();
305 fjx3 = _mm256_setzero_ps();
306 fjy3 = _mm256_setzero_ps();
307 fjz3 = _mm256_setzero_ps();
309 /**************************
310 * CALCULATE INTERACTIONS *
311 **************************/
313 r11 = _mm256_mul_ps(rsq11,rinv11);
315 /* EWALD ELECTROSTATICS */
317 /* Analytical PME correction */
318 zeta2 = _mm256_mul_ps(beta2,rsq11);
319 rinv3 = _mm256_mul_ps(rinvsq11,rinv11);
320 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
321 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
322 felec = _mm256_mul_ps(qq11,felec);
323 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
324 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
325 velec = _mm256_sub_ps(rinv11,pmecorrV);
326 velec = _mm256_mul_ps(qq11,velec);
328 /* Update potential sum for this i atom from the interaction with this j atom. */
329 velecsum = _mm256_add_ps(velecsum,velec);
333 /* Calculate temporary vectorial force */
334 tx = _mm256_mul_ps(fscal,dx11);
335 ty = _mm256_mul_ps(fscal,dy11);
336 tz = _mm256_mul_ps(fscal,dz11);
338 /* Update vectorial force */
339 fix1 = _mm256_add_ps(fix1,tx);
340 fiy1 = _mm256_add_ps(fiy1,ty);
341 fiz1 = _mm256_add_ps(fiz1,tz);
343 fjx1 = _mm256_add_ps(fjx1,tx);
344 fjy1 = _mm256_add_ps(fjy1,ty);
345 fjz1 = _mm256_add_ps(fjz1,tz);
347 /**************************
348 * CALCULATE INTERACTIONS *
349 **************************/
351 r12 = _mm256_mul_ps(rsq12,rinv12);
353 /* EWALD ELECTROSTATICS */
355 /* Analytical PME correction */
356 zeta2 = _mm256_mul_ps(beta2,rsq12);
357 rinv3 = _mm256_mul_ps(rinvsq12,rinv12);
358 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
359 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
360 felec = _mm256_mul_ps(qq12,felec);
361 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
362 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
363 velec = _mm256_sub_ps(rinv12,pmecorrV);
364 velec = _mm256_mul_ps(qq12,velec);
366 /* Update potential sum for this i atom from the interaction with this j atom. */
367 velecsum = _mm256_add_ps(velecsum,velec);
371 /* Calculate temporary vectorial force */
372 tx = _mm256_mul_ps(fscal,dx12);
373 ty = _mm256_mul_ps(fscal,dy12);
374 tz = _mm256_mul_ps(fscal,dz12);
376 /* Update vectorial force */
377 fix1 = _mm256_add_ps(fix1,tx);
378 fiy1 = _mm256_add_ps(fiy1,ty);
379 fiz1 = _mm256_add_ps(fiz1,tz);
381 fjx2 = _mm256_add_ps(fjx2,tx);
382 fjy2 = _mm256_add_ps(fjy2,ty);
383 fjz2 = _mm256_add_ps(fjz2,tz);
385 /**************************
386 * CALCULATE INTERACTIONS *
387 **************************/
389 r13 = _mm256_mul_ps(rsq13,rinv13);
391 /* EWALD ELECTROSTATICS */
393 /* Analytical PME correction */
394 zeta2 = _mm256_mul_ps(beta2,rsq13);
395 rinv3 = _mm256_mul_ps(rinvsq13,rinv13);
396 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
397 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
398 felec = _mm256_mul_ps(qq13,felec);
399 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
400 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
401 velec = _mm256_sub_ps(rinv13,pmecorrV);
402 velec = _mm256_mul_ps(qq13,velec);
404 /* Update potential sum for this i atom from the interaction with this j atom. */
405 velecsum = _mm256_add_ps(velecsum,velec);
409 /* Calculate temporary vectorial force */
410 tx = _mm256_mul_ps(fscal,dx13);
411 ty = _mm256_mul_ps(fscal,dy13);
412 tz = _mm256_mul_ps(fscal,dz13);
414 /* Update vectorial force */
415 fix1 = _mm256_add_ps(fix1,tx);
416 fiy1 = _mm256_add_ps(fiy1,ty);
417 fiz1 = _mm256_add_ps(fiz1,tz);
419 fjx3 = _mm256_add_ps(fjx3,tx);
420 fjy3 = _mm256_add_ps(fjy3,ty);
421 fjz3 = _mm256_add_ps(fjz3,tz);
423 /**************************
424 * CALCULATE INTERACTIONS *
425 **************************/
427 r21 = _mm256_mul_ps(rsq21,rinv21);
429 /* EWALD ELECTROSTATICS */
431 /* Analytical PME correction */
432 zeta2 = _mm256_mul_ps(beta2,rsq21);
433 rinv3 = _mm256_mul_ps(rinvsq21,rinv21);
434 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
435 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
436 felec = _mm256_mul_ps(qq21,felec);
437 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
438 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
439 velec = _mm256_sub_ps(rinv21,pmecorrV);
440 velec = _mm256_mul_ps(qq21,velec);
442 /* Update potential sum for this i atom from the interaction with this j atom. */
443 velecsum = _mm256_add_ps(velecsum,velec);
447 /* Calculate temporary vectorial force */
448 tx = _mm256_mul_ps(fscal,dx21);
449 ty = _mm256_mul_ps(fscal,dy21);
450 tz = _mm256_mul_ps(fscal,dz21);
452 /* Update vectorial force */
453 fix2 = _mm256_add_ps(fix2,tx);
454 fiy2 = _mm256_add_ps(fiy2,ty);
455 fiz2 = _mm256_add_ps(fiz2,tz);
457 fjx1 = _mm256_add_ps(fjx1,tx);
458 fjy1 = _mm256_add_ps(fjy1,ty);
459 fjz1 = _mm256_add_ps(fjz1,tz);
461 /**************************
462 * CALCULATE INTERACTIONS *
463 **************************/
465 r22 = _mm256_mul_ps(rsq22,rinv22);
467 /* EWALD ELECTROSTATICS */
469 /* Analytical PME correction */
470 zeta2 = _mm256_mul_ps(beta2,rsq22);
471 rinv3 = _mm256_mul_ps(rinvsq22,rinv22);
472 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
473 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
474 felec = _mm256_mul_ps(qq22,felec);
475 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
476 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
477 velec = _mm256_sub_ps(rinv22,pmecorrV);
478 velec = _mm256_mul_ps(qq22,velec);
480 /* Update potential sum for this i atom from the interaction with this j atom. */
481 velecsum = _mm256_add_ps(velecsum,velec);
485 /* Calculate temporary vectorial force */
486 tx = _mm256_mul_ps(fscal,dx22);
487 ty = _mm256_mul_ps(fscal,dy22);
488 tz = _mm256_mul_ps(fscal,dz22);
490 /* Update vectorial force */
491 fix2 = _mm256_add_ps(fix2,tx);
492 fiy2 = _mm256_add_ps(fiy2,ty);
493 fiz2 = _mm256_add_ps(fiz2,tz);
495 fjx2 = _mm256_add_ps(fjx2,tx);
496 fjy2 = _mm256_add_ps(fjy2,ty);
497 fjz2 = _mm256_add_ps(fjz2,tz);
499 /**************************
500 * CALCULATE INTERACTIONS *
501 **************************/
503 r23 = _mm256_mul_ps(rsq23,rinv23);
505 /* EWALD ELECTROSTATICS */
507 /* Analytical PME correction */
508 zeta2 = _mm256_mul_ps(beta2,rsq23);
509 rinv3 = _mm256_mul_ps(rinvsq23,rinv23);
510 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
511 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
512 felec = _mm256_mul_ps(qq23,felec);
513 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
514 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
515 velec = _mm256_sub_ps(rinv23,pmecorrV);
516 velec = _mm256_mul_ps(qq23,velec);
518 /* Update potential sum for this i atom from the interaction with this j atom. */
519 velecsum = _mm256_add_ps(velecsum,velec);
523 /* Calculate temporary vectorial force */
524 tx = _mm256_mul_ps(fscal,dx23);
525 ty = _mm256_mul_ps(fscal,dy23);
526 tz = _mm256_mul_ps(fscal,dz23);
528 /* Update vectorial force */
529 fix2 = _mm256_add_ps(fix2,tx);
530 fiy2 = _mm256_add_ps(fiy2,ty);
531 fiz2 = _mm256_add_ps(fiz2,tz);
533 fjx3 = _mm256_add_ps(fjx3,tx);
534 fjy3 = _mm256_add_ps(fjy3,ty);
535 fjz3 = _mm256_add_ps(fjz3,tz);
537 /**************************
538 * CALCULATE INTERACTIONS *
539 **************************/
541 r31 = _mm256_mul_ps(rsq31,rinv31);
543 /* EWALD ELECTROSTATICS */
545 /* Analytical PME correction */
546 zeta2 = _mm256_mul_ps(beta2,rsq31);
547 rinv3 = _mm256_mul_ps(rinvsq31,rinv31);
548 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
549 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
550 felec = _mm256_mul_ps(qq31,felec);
551 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
552 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
553 velec = _mm256_sub_ps(rinv31,pmecorrV);
554 velec = _mm256_mul_ps(qq31,velec);
556 /* Update potential sum for this i atom from the interaction with this j atom. */
557 velecsum = _mm256_add_ps(velecsum,velec);
561 /* Calculate temporary vectorial force */
562 tx = _mm256_mul_ps(fscal,dx31);
563 ty = _mm256_mul_ps(fscal,dy31);
564 tz = _mm256_mul_ps(fscal,dz31);
566 /* Update vectorial force */
567 fix3 = _mm256_add_ps(fix3,tx);
568 fiy3 = _mm256_add_ps(fiy3,ty);
569 fiz3 = _mm256_add_ps(fiz3,tz);
571 fjx1 = _mm256_add_ps(fjx1,tx);
572 fjy1 = _mm256_add_ps(fjy1,ty);
573 fjz1 = _mm256_add_ps(fjz1,tz);
575 /**************************
576 * CALCULATE INTERACTIONS *
577 **************************/
579 r32 = _mm256_mul_ps(rsq32,rinv32);
581 /* EWALD ELECTROSTATICS */
583 /* Analytical PME correction */
584 zeta2 = _mm256_mul_ps(beta2,rsq32);
585 rinv3 = _mm256_mul_ps(rinvsq32,rinv32);
586 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
587 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
588 felec = _mm256_mul_ps(qq32,felec);
589 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
590 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
591 velec = _mm256_sub_ps(rinv32,pmecorrV);
592 velec = _mm256_mul_ps(qq32,velec);
594 /* Update potential sum for this i atom from the interaction with this j atom. */
595 velecsum = _mm256_add_ps(velecsum,velec);
599 /* Calculate temporary vectorial force */
600 tx = _mm256_mul_ps(fscal,dx32);
601 ty = _mm256_mul_ps(fscal,dy32);
602 tz = _mm256_mul_ps(fscal,dz32);
604 /* Update vectorial force */
605 fix3 = _mm256_add_ps(fix3,tx);
606 fiy3 = _mm256_add_ps(fiy3,ty);
607 fiz3 = _mm256_add_ps(fiz3,tz);
609 fjx2 = _mm256_add_ps(fjx2,tx);
610 fjy2 = _mm256_add_ps(fjy2,ty);
611 fjz2 = _mm256_add_ps(fjz2,tz);
613 /**************************
614 * CALCULATE INTERACTIONS *
615 **************************/
617 r33 = _mm256_mul_ps(rsq33,rinv33);
619 /* EWALD ELECTROSTATICS */
621 /* Analytical PME correction */
622 zeta2 = _mm256_mul_ps(beta2,rsq33);
623 rinv3 = _mm256_mul_ps(rinvsq33,rinv33);
624 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
625 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
626 felec = _mm256_mul_ps(qq33,felec);
627 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
628 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
629 velec = _mm256_sub_ps(rinv33,pmecorrV);
630 velec = _mm256_mul_ps(qq33,velec);
632 /* Update potential sum for this i atom from the interaction with this j atom. */
633 velecsum = _mm256_add_ps(velecsum,velec);
637 /* Calculate temporary vectorial force */
638 tx = _mm256_mul_ps(fscal,dx33);
639 ty = _mm256_mul_ps(fscal,dy33);
640 tz = _mm256_mul_ps(fscal,dz33);
642 /* Update vectorial force */
643 fix3 = _mm256_add_ps(fix3,tx);
644 fiy3 = _mm256_add_ps(fiy3,ty);
645 fiz3 = _mm256_add_ps(fiz3,tz);
647 fjx3 = _mm256_add_ps(fjx3,tx);
648 fjy3 = _mm256_add_ps(fjy3,ty);
649 fjz3 = _mm256_add_ps(fjz3,tz);
651 fjptrA = f+j_coord_offsetA;
652 fjptrB = f+j_coord_offsetB;
653 fjptrC = f+j_coord_offsetC;
654 fjptrD = f+j_coord_offsetD;
655 fjptrE = f+j_coord_offsetE;
656 fjptrF = f+j_coord_offsetF;
657 fjptrG = f+j_coord_offsetG;
658 fjptrH = f+j_coord_offsetH;
660 gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
661 fjptrE+DIM,fjptrF+DIM,fjptrG+DIM,fjptrH+DIM,
662 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
664 /* Inner loop uses 756 flops */
670 /* Get j neighbor index, and coordinate index */
671 jnrlistA = jjnr[jidx];
672 jnrlistB = jjnr[jidx+1];
673 jnrlistC = jjnr[jidx+2];
674 jnrlistD = jjnr[jidx+3];
675 jnrlistE = jjnr[jidx+4];
676 jnrlistF = jjnr[jidx+5];
677 jnrlistG = jjnr[jidx+6];
678 jnrlistH = jjnr[jidx+7];
679 /* Sign of each element will be negative for non-real atoms.
680 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
681 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
683 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
684 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
686 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
687 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
688 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
689 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
690 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
691 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
692 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
693 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
694 j_coord_offsetA = DIM*jnrA;
695 j_coord_offsetB = DIM*jnrB;
696 j_coord_offsetC = DIM*jnrC;
697 j_coord_offsetD = DIM*jnrD;
698 j_coord_offsetE = DIM*jnrE;
699 j_coord_offsetF = DIM*jnrF;
700 j_coord_offsetG = DIM*jnrG;
701 j_coord_offsetH = DIM*jnrH;
703 /* load j atom coordinates */
704 gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
705 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
706 x+j_coord_offsetE+DIM,x+j_coord_offsetF+DIM,
707 x+j_coord_offsetG+DIM,x+j_coord_offsetH+DIM,
708 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
710 /* Calculate displacement vector */
711 dx11 = _mm256_sub_ps(ix1,jx1);
712 dy11 = _mm256_sub_ps(iy1,jy1);
713 dz11 = _mm256_sub_ps(iz1,jz1);
714 dx12 = _mm256_sub_ps(ix1,jx2);
715 dy12 = _mm256_sub_ps(iy1,jy2);
716 dz12 = _mm256_sub_ps(iz1,jz2);
717 dx13 = _mm256_sub_ps(ix1,jx3);
718 dy13 = _mm256_sub_ps(iy1,jy3);
719 dz13 = _mm256_sub_ps(iz1,jz3);
720 dx21 = _mm256_sub_ps(ix2,jx1);
721 dy21 = _mm256_sub_ps(iy2,jy1);
722 dz21 = _mm256_sub_ps(iz2,jz1);
723 dx22 = _mm256_sub_ps(ix2,jx2);
724 dy22 = _mm256_sub_ps(iy2,jy2);
725 dz22 = _mm256_sub_ps(iz2,jz2);
726 dx23 = _mm256_sub_ps(ix2,jx3);
727 dy23 = _mm256_sub_ps(iy2,jy3);
728 dz23 = _mm256_sub_ps(iz2,jz3);
729 dx31 = _mm256_sub_ps(ix3,jx1);
730 dy31 = _mm256_sub_ps(iy3,jy1);
731 dz31 = _mm256_sub_ps(iz3,jz1);
732 dx32 = _mm256_sub_ps(ix3,jx2);
733 dy32 = _mm256_sub_ps(iy3,jy2);
734 dz32 = _mm256_sub_ps(iz3,jz2);
735 dx33 = _mm256_sub_ps(ix3,jx3);
736 dy33 = _mm256_sub_ps(iy3,jy3);
737 dz33 = _mm256_sub_ps(iz3,jz3);
739 /* Calculate squared distance and things based on it */
740 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
741 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
742 rsq13 = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
743 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
744 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
745 rsq23 = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
746 rsq31 = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
747 rsq32 = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
748 rsq33 = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
750 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
751 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
752 rinv13 = gmx_mm256_invsqrt_ps(rsq13);
753 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
754 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
755 rinv23 = gmx_mm256_invsqrt_ps(rsq23);
756 rinv31 = gmx_mm256_invsqrt_ps(rsq31);
757 rinv32 = gmx_mm256_invsqrt_ps(rsq32);
758 rinv33 = gmx_mm256_invsqrt_ps(rsq33);
760 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
761 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
762 rinvsq13 = _mm256_mul_ps(rinv13,rinv13);
763 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
764 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
765 rinvsq23 = _mm256_mul_ps(rinv23,rinv23);
766 rinvsq31 = _mm256_mul_ps(rinv31,rinv31);
767 rinvsq32 = _mm256_mul_ps(rinv32,rinv32);
768 rinvsq33 = _mm256_mul_ps(rinv33,rinv33);
770 fjx1 = _mm256_setzero_ps();
771 fjy1 = _mm256_setzero_ps();
772 fjz1 = _mm256_setzero_ps();
773 fjx2 = _mm256_setzero_ps();
774 fjy2 = _mm256_setzero_ps();
775 fjz2 = _mm256_setzero_ps();
776 fjx3 = _mm256_setzero_ps();
777 fjy3 = _mm256_setzero_ps();
778 fjz3 = _mm256_setzero_ps();
780 /**************************
781 * CALCULATE INTERACTIONS *
782 **************************/
784 r11 = _mm256_mul_ps(rsq11,rinv11);
785 r11 = _mm256_andnot_ps(dummy_mask,r11);
787 /* EWALD ELECTROSTATICS */
789 /* Analytical PME correction */
790 zeta2 = _mm256_mul_ps(beta2,rsq11);
791 rinv3 = _mm256_mul_ps(rinvsq11,rinv11);
792 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
793 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
794 felec = _mm256_mul_ps(qq11,felec);
795 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
796 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
797 velec = _mm256_sub_ps(rinv11,pmecorrV);
798 velec = _mm256_mul_ps(qq11,velec);
800 /* Update potential sum for this i atom from the interaction with this j atom. */
801 velec = _mm256_andnot_ps(dummy_mask,velec);
802 velecsum = _mm256_add_ps(velecsum,velec);
806 fscal = _mm256_andnot_ps(dummy_mask,fscal);
808 /* Calculate temporary vectorial force */
809 tx = _mm256_mul_ps(fscal,dx11);
810 ty = _mm256_mul_ps(fscal,dy11);
811 tz = _mm256_mul_ps(fscal,dz11);
813 /* Update vectorial force */
814 fix1 = _mm256_add_ps(fix1,tx);
815 fiy1 = _mm256_add_ps(fiy1,ty);
816 fiz1 = _mm256_add_ps(fiz1,tz);
818 fjx1 = _mm256_add_ps(fjx1,tx);
819 fjy1 = _mm256_add_ps(fjy1,ty);
820 fjz1 = _mm256_add_ps(fjz1,tz);
822 /**************************
823 * CALCULATE INTERACTIONS *
824 **************************/
826 r12 = _mm256_mul_ps(rsq12,rinv12);
827 r12 = _mm256_andnot_ps(dummy_mask,r12);
829 /* EWALD ELECTROSTATICS */
831 /* Analytical PME correction */
832 zeta2 = _mm256_mul_ps(beta2,rsq12);
833 rinv3 = _mm256_mul_ps(rinvsq12,rinv12);
834 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
835 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
836 felec = _mm256_mul_ps(qq12,felec);
837 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
838 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
839 velec = _mm256_sub_ps(rinv12,pmecorrV);
840 velec = _mm256_mul_ps(qq12,velec);
842 /* Update potential sum for this i atom from the interaction with this j atom. */
843 velec = _mm256_andnot_ps(dummy_mask,velec);
844 velecsum = _mm256_add_ps(velecsum,velec);
848 fscal = _mm256_andnot_ps(dummy_mask,fscal);
850 /* Calculate temporary vectorial force */
851 tx = _mm256_mul_ps(fscal,dx12);
852 ty = _mm256_mul_ps(fscal,dy12);
853 tz = _mm256_mul_ps(fscal,dz12);
855 /* Update vectorial force */
856 fix1 = _mm256_add_ps(fix1,tx);
857 fiy1 = _mm256_add_ps(fiy1,ty);
858 fiz1 = _mm256_add_ps(fiz1,tz);
860 fjx2 = _mm256_add_ps(fjx2,tx);
861 fjy2 = _mm256_add_ps(fjy2,ty);
862 fjz2 = _mm256_add_ps(fjz2,tz);
864 /**************************
865 * CALCULATE INTERACTIONS *
866 **************************/
868 r13 = _mm256_mul_ps(rsq13,rinv13);
869 r13 = _mm256_andnot_ps(dummy_mask,r13);
871 /* EWALD ELECTROSTATICS */
873 /* Analytical PME correction */
874 zeta2 = _mm256_mul_ps(beta2,rsq13);
875 rinv3 = _mm256_mul_ps(rinvsq13,rinv13);
876 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
877 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
878 felec = _mm256_mul_ps(qq13,felec);
879 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
880 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
881 velec = _mm256_sub_ps(rinv13,pmecorrV);
882 velec = _mm256_mul_ps(qq13,velec);
884 /* Update potential sum for this i atom from the interaction with this j atom. */
885 velec = _mm256_andnot_ps(dummy_mask,velec);
886 velecsum = _mm256_add_ps(velecsum,velec);
890 fscal = _mm256_andnot_ps(dummy_mask,fscal);
892 /* Calculate temporary vectorial force */
893 tx = _mm256_mul_ps(fscal,dx13);
894 ty = _mm256_mul_ps(fscal,dy13);
895 tz = _mm256_mul_ps(fscal,dz13);
897 /* Update vectorial force */
898 fix1 = _mm256_add_ps(fix1,tx);
899 fiy1 = _mm256_add_ps(fiy1,ty);
900 fiz1 = _mm256_add_ps(fiz1,tz);
902 fjx3 = _mm256_add_ps(fjx3,tx);
903 fjy3 = _mm256_add_ps(fjy3,ty);
904 fjz3 = _mm256_add_ps(fjz3,tz);
906 /**************************
907 * CALCULATE INTERACTIONS *
908 **************************/
910 r21 = _mm256_mul_ps(rsq21,rinv21);
911 r21 = _mm256_andnot_ps(dummy_mask,r21);
913 /* EWALD ELECTROSTATICS */
915 /* Analytical PME correction */
916 zeta2 = _mm256_mul_ps(beta2,rsq21);
917 rinv3 = _mm256_mul_ps(rinvsq21,rinv21);
918 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
919 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
920 felec = _mm256_mul_ps(qq21,felec);
921 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
922 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
923 velec = _mm256_sub_ps(rinv21,pmecorrV);
924 velec = _mm256_mul_ps(qq21,velec);
926 /* Update potential sum for this i atom from the interaction with this j atom. */
927 velec = _mm256_andnot_ps(dummy_mask,velec);
928 velecsum = _mm256_add_ps(velecsum,velec);
932 fscal = _mm256_andnot_ps(dummy_mask,fscal);
934 /* Calculate temporary vectorial force */
935 tx = _mm256_mul_ps(fscal,dx21);
936 ty = _mm256_mul_ps(fscal,dy21);
937 tz = _mm256_mul_ps(fscal,dz21);
939 /* Update vectorial force */
940 fix2 = _mm256_add_ps(fix2,tx);
941 fiy2 = _mm256_add_ps(fiy2,ty);
942 fiz2 = _mm256_add_ps(fiz2,tz);
944 fjx1 = _mm256_add_ps(fjx1,tx);
945 fjy1 = _mm256_add_ps(fjy1,ty);
946 fjz1 = _mm256_add_ps(fjz1,tz);
948 /**************************
949 * CALCULATE INTERACTIONS *
950 **************************/
952 r22 = _mm256_mul_ps(rsq22,rinv22);
953 r22 = _mm256_andnot_ps(dummy_mask,r22);
955 /* EWALD ELECTROSTATICS */
957 /* Analytical PME correction */
958 zeta2 = _mm256_mul_ps(beta2,rsq22);
959 rinv3 = _mm256_mul_ps(rinvsq22,rinv22);
960 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
961 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
962 felec = _mm256_mul_ps(qq22,felec);
963 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
964 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
965 velec = _mm256_sub_ps(rinv22,pmecorrV);
966 velec = _mm256_mul_ps(qq22,velec);
968 /* Update potential sum for this i atom from the interaction with this j atom. */
969 velec = _mm256_andnot_ps(dummy_mask,velec);
970 velecsum = _mm256_add_ps(velecsum,velec);
974 fscal = _mm256_andnot_ps(dummy_mask,fscal);
976 /* Calculate temporary vectorial force */
977 tx = _mm256_mul_ps(fscal,dx22);
978 ty = _mm256_mul_ps(fscal,dy22);
979 tz = _mm256_mul_ps(fscal,dz22);
981 /* Update vectorial force */
982 fix2 = _mm256_add_ps(fix2,tx);
983 fiy2 = _mm256_add_ps(fiy2,ty);
984 fiz2 = _mm256_add_ps(fiz2,tz);
986 fjx2 = _mm256_add_ps(fjx2,tx);
987 fjy2 = _mm256_add_ps(fjy2,ty);
988 fjz2 = _mm256_add_ps(fjz2,tz);
990 /**************************
991 * CALCULATE INTERACTIONS *
992 **************************/
994 r23 = _mm256_mul_ps(rsq23,rinv23);
995 r23 = _mm256_andnot_ps(dummy_mask,r23);
997 /* EWALD ELECTROSTATICS */
999 /* Analytical PME correction */
1000 zeta2 = _mm256_mul_ps(beta2,rsq23);
1001 rinv3 = _mm256_mul_ps(rinvsq23,rinv23);
1002 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1003 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1004 felec = _mm256_mul_ps(qq23,felec);
1005 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
1006 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
1007 velec = _mm256_sub_ps(rinv23,pmecorrV);
1008 velec = _mm256_mul_ps(qq23,velec);
1010 /* Update potential sum for this i atom from the interaction with this j atom. */
1011 velec = _mm256_andnot_ps(dummy_mask,velec);
1012 velecsum = _mm256_add_ps(velecsum,velec);
1016 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1018 /* Calculate temporary vectorial force */
1019 tx = _mm256_mul_ps(fscal,dx23);
1020 ty = _mm256_mul_ps(fscal,dy23);
1021 tz = _mm256_mul_ps(fscal,dz23);
1023 /* Update vectorial force */
1024 fix2 = _mm256_add_ps(fix2,tx);
1025 fiy2 = _mm256_add_ps(fiy2,ty);
1026 fiz2 = _mm256_add_ps(fiz2,tz);
1028 fjx3 = _mm256_add_ps(fjx3,tx);
1029 fjy3 = _mm256_add_ps(fjy3,ty);
1030 fjz3 = _mm256_add_ps(fjz3,tz);
1032 /**************************
1033 * CALCULATE INTERACTIONS *
1034 **************************/
1036 r31 = _mm256_mul_ps(rsq31,rinv31);
1037 r31 = _mm256_andnot_ps(dummy_mask,r31);
1039 /* EWALD ELECTROSTATICS */
1041 /* Analytical PME correction */
1042 zeta2 = _mm256_mul_ps(beta2,rsq31);
1043 rinv3 = _mm256_mul_ps(rinvsq31,rinv31);
1044 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1045 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1046 felec = _mm256_mul_ps(qq31,felec);
1047 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
1048 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
1049 velec = _mm256_sub_ps(rinv31,pmecorrV);
1050 velec = _mm256_mul_ps(qq31,velec);
1052 /* Update potential sum for this i atom from the interaction with this j atom. */
1053 velec = _mm256_andnot_ps(dummy_mask,velec);
1054 velecsum = _mm256_add_ps(velecsum,velec);
1058 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1060 /* Calculate temporary vectorial force */
1061 tx = _mm256_mul_ps(fscal,dx31);
1062 ty = _mm256_mul_ps(fscal,dy31);
1063 tz = _mm256_mul_ps(fscal,dz31);
1065 /* Update vectorial force */
1066 fix3 = _mm256_add_ps(fix3,tx);
1067 fiy3 = _mm256_add_ps(fiy3,ty);
1068 fiz3 = _mm256_add_ps(fiz3,tz);
1070 fjx1 = _mm256_add_ps(fjx1,tx);
1071 fjy1 = _mm256_add_ps(fjy1,ty);
1072 fjz1 = _mm256_add_ps(fjz1,tz);
1074 /**************************
1075 * CALCULATE INTERACTIONS *
1076 **************************/
1078 r32 = _mm256_mul_ps(rsq32,rinv32);
1079 r32 = _mm256_andnot_ps(dummy_mask,r32);
1081 /* EWALD ELECTROSTATICS */
1083 /* Analytical PME correction */
1084 zeta2 = _mm256_mul_ps(beta2,rsq32);
1085 rinv3 = _mm256_mul_ps(rinvsq32,rinv32);
1086 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1087 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1088 felec = _mm256_mul_ps(qq32,felec);
1089 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
1090 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
1091 velec = _mm256_sub_ps(rinv32,pmecorrV);
1092 velec = _mm256_mul_ps(qq32,velec);
1094 /* Update potential sum for this i atom from the interaction with this j atom. */
1095 velec = _mm256_andnot_ps(dummy_mask,velec);
1096 velecsum = _mm256_add_ps(velecsum,velec);
1100 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1102 /* Calculate temporary vectorial force */
1103 tx = _mm256_mul_ps(fscal,dx32);
1104 ty = _mm256_mul_ps(fscal,dy32);
1105 tz = _mm256_mul_ps(fscal,dz32);
1107 /* Update vectorial force */
1108 fix3 = _mm256_add_ps(fix3,tx);
1109 fiy3 = _mm256_add_ps(fiy3,ty);
1110 fiz3 = _mm256_add_ps(fiz3,tz);
1112 fjx2 = _mm256_add_ps(fjx2,tx);
1113 fjy2 = _mm256_add_ps(fjy2,ty);
1114 fjz2 = _mm256_add_ps(fjz2,tz);
1116 /**************************
1117 * CALCULATE INTERACTIONS *
1118 **************************/
1120 r33 = _mm256_mul_ps(rsq33,rinv33);
1121 r33 = _mm256_andnot_ps(dummy_mask,r33);
1123 /* EWALD ELECTROSTATICS */
1125 /* Analytical PME correction */
1126 zeta2 = _mm256_mul_ps(beta2,rsq33);
1127 rinv3 = _mm256_mul_ps(rinvsq33,rinv33);
1128 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1129 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1130 felec = _mm256_mul_ps(qq33,felec);
1131 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
1132 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
1133 velec = _mm256_sub_ps(rinv33,pmecorrV);
1134 velec = _mm256_mul_ps(qq33,velec);
1136 /* Update potential sum for this i atom from the interaction with this j atom. */
1137 velec = _mm256_andnot_ps(dummy_mask,velec);
1138 velecsum = _mm256_add_ps(velecsum,velec);
1142 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1144 /* Calculate temporary vectorial force */
1145 tx = _mm256_mul_ps(fscal,dx33);
1146 ty = _mm256_mul_ps(fscal,dy33);
1147 tz = _mm256_mul_ps(fscal,dz33);
1149 /* Update vectorial force */
1150 fix3 = _mm256_add_ps(fix3,tx);
1151 fiy3 = _mm256_add_ps(fiy3,ty);
1152 fiz3 = _mm256_add_ps(fiz3,tz);
1154 fjx3 = _mm256_add_ps(fjx3,tx);
1155 fjy3 = _mm256_add_ps(fjy3,ty);
1156 fjz3 = _mm256_add_ps(fjz3,tz);
1158 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1159 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1160 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1161 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1162 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1163 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1164 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1165 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1167 gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
1168 fjptrE+DIM,fjptrF+DIM,fjptrG+DIM,fjptrH+DIM,
1169 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1171 /* Inner loop uses 765 flops */
1174 /* End of innermost loop */
1176 gmx_mm256_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1177 f+i_coord_offset+DIM,fshift+i_shift_offset);
1180 /* Update potential energies */
1181 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1183 /* Increment number of inner iterations */
1184 inneriter += j_index_end - j_index_start;
1186 /* Outer loop uses 19 flops */
1189 /* Increment number of outer iterations */
1192 /* Update outer/inner flops */
1194 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_VF,outeriter*19 + inneriter*765);
1197 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwNone_GeomW4W4_F_avx_256_single
1198 * Electrostatics interaction: Ewald
1199 * VdW interaction: None
1200 * Geometry: Water4-Water4
1201 * Calculate force/pot: Force
1204 nb_kernel_ElecEw_VdwNone_GeomW4W4_F_avx_256_single
1205 (t_nblist * gmx_restrict nlist,
1206 rvec * gmx_restrict xx,
1207 rvec * gmx_restrict ff,
1208 t_forcerec * gmx_restrict fr,
1209 t_mdatoms * gmx_restrict mdatoms,
1210 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1211 t_nrnb * gmx_restrict nrnb)
1213 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1214 * just 0 for non-waters.
1215 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
1216 * jnr indices corresponding to data put in the four positions in the SIMD register.
1218 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1219 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1220 int jnrA,jnrB,jnrC,jnrD;
1221 int jnrE,jnrF,jnrG,jnrH;
1222 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1223 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
1224 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1225 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
1226 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1227 real rcutoff_scalar;
1228 real *shiftvec,*fshift,*x,*f;
1229 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
1230 real scratch[4*DIM];
1231 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1232 real * vdwioffsetptr1;
1233 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1234 real * vdwioffsetptr2;
1235 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1236 real * vdwioffsetptr3;
1237 __m256 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1238 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D,vdwjidx1E,vdwjidx1F,vdwjidx1G,vdwjidx1H;
1239 __m256 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1240 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D,vdwjidx2E,vdwjidx2F,vdwjidx2G,vdwjidx2H;
1241 __m256 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1242 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D,vdwjidx3E,vdwjidx3F,vdwjidx3G,vdwjidx3H;
1243 __m256 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1244 __m256 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1245 __m256 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1246 __m256 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1247 __m256 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1248 __m256 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1249 __m256 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1250 __m256 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1251 __m256 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1252 __m256 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1253 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
1256 __m128i ewitab_lo,ewitab_hi;
1257 __m256 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1258 __m256 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
1260 __m256 dummy_mask,cutoff_mask;
1261 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
1262 __m256 one = _mm256_set1_ps(1.0);
1263 __m256 two = _mm256_set1_ps(2.0);
1269 jindex = nlist->jindex;
1271 shiftidx = nlist->shift;
1273 shiftvec = fr->shift_vec[0];
1274 fshift = fr->fshift[0];
1275 facel = _mm256_set1_ps(fr->epsfac);
1276 charge = mdatoms->chargeA;
1278 sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
1279 beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
1280 beta2 = _mm256_mul_ps(beta,beta);
1281 beta3 = _mm256_mul_ps(beta,beta2);
1283 ewtab = fr->ic->tabq_coul_F;
1284 ewtabscale = _mm256_set1_ps(fr->ic->tabq_scale);
1285 ewtabhalfspace = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
1287 /* Setup water-specific parameters */
1288 inr = nlist->iinr[0];
1289 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
1290 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
1291 iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
1293 jq1 = _mm256_set1_ps(charge[inr+1]);
1294 jq2 = _mm256_set1_ps(charge[inr+2]);
1295 jq3 = _mm256_set1_ps(charge[inr+3]);
1296 qq11 = _mm256_mul_ps(iq1,jq1);
1297 qq12 = _mm256_mul_ps(iq1,jq2);
1298 qq13 = _mm256_mul_ps(iq1,jq3);
1299 qq21 = _mm256_mul_ps(iq2,jq1);
1300 qq22 = _mm256_mul_ps(iq2,jq2);
1301 qq23 = _mm256_mul_ps(iq2,jq3);
1302 qq31 = _mm256_mul_ps(iq3,jq1);
1303 qq32 = _mm256_mul_ps(iq3,jq2);
1304 qq33 = _mm256_mul_ps(iq3,jq3);
1306 /* Avoid stupid compiler warnings */
1307 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
1308 j_coord_offsetA = 0;
1309 j_coord_offsetB = 0;
1310 j_coord_offsetC = 0;
1311 j_coord_offsetD = 0;
1312 j_coord_offsetE = 0;
1313 j_coord_offsetF = 0;
1314 j_coord_offsetG = 0;
1315 j_coord_offsetH = 0;
1320 for(iidx=0;iidx<4*DIM;iidx++)
1322 scratch[iidx] = 0.0;
1325 /* Start outer loop over neighborlists */
1326 for(iidx=0; iidx<nri; iidx++)
1328 /* Load shift vector for this list */
1329 i_shift_offset = DIM*shiftidx[iidx];
1331 /* Load limits for loop over neighbors */
1332 j_index_start = jindex[iidx];
1333 j_index_end = jindex[iidx+1];
1335 /* Get outer coordinate index */
1337 i_coord_offset = DIM*inr;
1339 /* Load i particle coords and add shift vector */
1340 gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
1341 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1343 fix1 = _mm256_setzero_ps();
1344 fiy1 = _mm256_setzero_ps();
1345 fiz1 = _mm256_setzero_ps();
1346 fix2 = _mm256_setzero_ps();
1347 fiy2 = _mm256_setzero_ps();
1348 fiz2 = _mm256_setzero_ps();
1349 fix3 = _mm256_setzero_ps();
1350 fiy3 = _mm256_setzero_ps();
1351 fiz3 = _mm256_setzero_ps();
1353 /* Start inner kernel loop */
1354 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
1357 /* Get j neighbor index, and coordinate index */
1359 jnrB = jjnr[jidx+1];
1360 jnrC = jjnr[jidx+2];
1361 jnrD = jjnr[jidx+3];
1362 jnrE = jjnr[jidx+4];
1363 jnrF = jjnr[jidx+5];
1364 jnrG = jjnr[jidx+6];
1365 jnrH = jjnr[jidx+7];
1366 j_coord_offsetA = DIM*jnrA;
1367 j_coord_offsetB = DIM*jnrB;
1368 j_coord_offsetC = DIM*jnrC;
1369 j_coord_offsetD = DIM*jnrD;
1370 j_coord_offsetE = DIM*jnrE;
1371 j_coord_offsetF = DIM*jnrF;
1372 j_coord_offsetG = DIM*jnrG;
1373 j_coord_offsetH = DIM*jnrH;
1375 /* load j atom coordinates */
1376 gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
1377 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
1378 x+j_coord_offsetE+DIM,x+j_coord_offsetF+DIM,
1379 x+j_coord_offsetG+DIM,x+j_coord_offsetH+DIM,
1380 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1382 /* Calculate displacement vector */
1383 dx11 = _mm256_sub_ps(ix1,jx1);
1384 dy11 = _mm256_sub_ps(iy1,jy1);
1385 dz11 = _mm256_sub_ps(iz1,jz1);
1386 dx12 = _mm256_sub_ps(ix1,jx2);
1387 dy12 = _mm256_sub_ps(iy1,jy2);
1388 dz12 = _mm256_sub_ps(iz1,jz2);
1389 dx13 = _mm256_sub_ps(ix1,jx3);
1390 dy13 = _mm256_sub_ps(iy1,jy3);
1391 dz13 = _mm256_sub_ps(iz1,jz3);
1392 dx21 = _mm256_sub_ps(ix2,jx1);
1393 dy21 = _mm256_sub_ps(iy2,jy1);
1394 dz21 = _mm256_sub_ps(iz2,jz1);
1395 dx22 = _mm256_sub_ps(ix2,jx2);
1396 dy22 = _mm256_sub_ps(iy2,jy2);
1397 dz22 = _mm256_sub_ps(iz2,jz2);
1398 dx23 = _mm256_sub_ps(ix2,jx3);
1399 dy23 = _mm256_sub_ps(iy2,jy3);
1400 dz23 = _mm256_sub_ps(iz2,jz3);
1401 dx31 = _mm256_sub_ps(ix3,jx1);
1402 dy31 = _mm256_sub_ps(iy3,jy1);
1403 dz31 = _mm256_sub_ps(iz3,jz1);
1404 dx32 = _mm256_sub_ps(ix3,jx2);
1405 dy32 = _mm256_sub_ps(iy3,jy2);
1406 dz32 = _mm256_sub_ps(iz3,jz2);
1407 dx33 = _mm256_sub_ps(ix3,jx3);
1408 dy33 = _mm256_sub_ps(iy3,jy3);
1409 dz33 = _mm256_sub_ps(iz3,jz3);
1411 /* Calculate squared distance and things based on it */
1412 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
1413 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
1414 rsq13 = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
1415 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
1416 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
1417 rsq23 = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
1418 rsq31 = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
1419 rsq32 = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
1420 rsq33 = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
1422 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
1423 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
1424 rinv13 = gmx_mm256_invsqrt_ps(rsq13);
1425 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
1426 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
1427 rinv23 = gmx_mm256_invsqrt_ps(rsq23);
1428 rinv31 = gmx_mm256_invsqrt_ps(rsq31);
1429 rinv32 = gmx_mm256_invsqrt_ps(rsq32);
1430 rinv33 = gmx_mm256_invsqrt_ps(rsq33);
1432 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
1433 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
1434 rinvsq13 = _mm256_mul_ps(rinv13,rinv13);
1435 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
1436 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
1437 rinvsq23 = _mm256_mul_ps(rinv23,rinv23);
1438 rinvsq31 = _mm256_mul_ps(rinv31,rinv31);
1439 rinvsq32 = _mm256_mul_ps(rinv32,rinv32);
1440 rinvsq33 = _mm256_mul_ps(rinv33,rinv33);
1442 fjx1 = _mm256_setzero_ps();
1443 fjy1 = _mm256_setzero_ps();
1444 fjz1 = _mm256_setzero_ps();
1445 fjx2 = _mm256_setzero_ps();
1446 fjy2 = _mm256_setzero_ps();
1447 fjz2 = _mm256_setzero_ps();
1448 fjx3 = _mm256_setzero_ps();
1449 fjy3 = _mm256_setzero_ps();
1450 fjz3 = _mm256_setzero_ps();
1452 /**************************
1453 * CALCULATE INTERACTIONS *
1454 **************************/
1456 r11 = _mm256_mul_ps(rsq11,rinv11);
1458 /* EWALD ELECTROSTATICS */
1460 /* Analytical PME correction */
1461 zeta2 = _mm256_mul_ps(beta2,rsq11);
1462 rinv3 = _mm256_mul_ps(rinvsq11,rinv11);
1463 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1464 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1465 felec = _mm256_mul_ps(qq11,felec);
1469 /* Calculate temporary vectorial force */
1470 tx = _mm256_mul_ps(fscal,dx11);
1471 ty = _mm256_mul_ps(fscal,dy11);
1472 tz = _mm256_mul_ps(fscal,dz11);
1474 /* Update vectorial force */
1475 fix1 = _mm256_add_ps(fix1,tx);
1476 fiy1 = _mm256_add_ps(fiy1,ty);
1477 fiz1 = _mm256_add_ps(fiz1,tz);
1479 fjx1 = _mm256_add_ps(fjx1,tx);
1480 fjy1 = _mm256_add_ps(fjy1,ty);
1481 fjz1 = _mm256_add_ps(fjz1,tz);
1483 /**************************
1484 * CALCULATE INTERACTIONS *
1485 **************************/
1487 r12 = _mm256_mul_ps(rsq12,rinv12);
1489 /* EWALD ELECTROSTATICS */
1491 /* Analytical PME correction */
1492 zeta2 = _mm256_mul_ps(beta2,rsq12);
1493 rinv3 = _mm256_mul_ps(rinvsq12,rinv12);
1494 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1495 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1496 felec = _mm256_mul_ps(qq12,felec);
1500 /* Calculate temporary vectorial force */
1501 tx = _mm256_mul_ps(fscal,dx12);
1502 ty = _mm256_mul_ps(fscal,dy12);
1503 tz = _mm256_mul_ps(fscal,dz12);
1505 /* Update vectorial force */
1506 fix1 = _mm256_add_ps(fix1,tx);
1507 fiy1 = _mm256_add_ps(fiy1,ty);
1508 fiz1 = _mm256_add_ps(fiz1,tz);
1510 fjx2 = _mm256_add_ps(fjx2,tx);
1511 fjy2 = _mm256_add_ps(fjy2,ty);
1512 fjz2 = _mm256_add_ps(fjz2,tz);
1514 /**************************
1515 * CALCULATE INTERACTIONS *
1516 **************************/
1518 r13 = _mm256_mul_ps(rsq13,rinv13);
1520 /* EWALD ELECTROSTATICS */
1522 /* Analytical PME correction */
1523 zeta2 = _mm256_mul_ps(beta2,rsq13);
1524 rinv3 = _mm256_mul_ps(rinvsq13,rinv13);
1525 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1526 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1527 felec = _mm256_mul_ps(qq13,felec);
1531 /* Calculate temporary vectorial force */
1532 tx = _mm256_mul_ps(fscal,dx13);
1533 ty = _mm256_mul_ps(fscal,dy13);
1534 tz = _mm256_mul_ps(fscal,dz13);
1536 /* Update vectorial force */
1537 fix1 = _mm256_add_ps(fix1,tx);
1538 fiy1 = _mm256_add_ps(fiy1,ty);
1539 fiz1 = _mm256_add_ps(fiz1,tz);
1541 fjx3 = _mm256_add_ps(fjx3,tx);
1542 fjy3 = _mm256_add_ps(fjy3,ty);
1543 fjz3 = _mm256_add_ps(fjz3,tz);
1545 /**************************
1546 * CALCULATE INTERACTIONS *
1547 **************************/
1549 r21 = _mm256_mul_ps(rsq21,rinv21);
1551 /* EWALD ELECTROSTATICS */
1553 /* Analytical PME correction */
1554 zeta2 = _mm256_mul_ps(beta2,rsq21);
1555 rinv3 = _mm256_mul_ps(rinvsq21,rinv21);
1556 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1557 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1558 felec = _mm256_mul_ps(qq21,felec);
1562 /* Calculate temporary vectorial force */
1563 tx = _mm256_mul_ps(fscal,dx21);
1564 ty = _mm256_mul_ps(fscal,dy21);
1565 tz = _mm256_mul_ps(fscal,dz21);
1567 /* Update vectorial force */
1568 fix2 = _mm256_add_ps(fix2,tx);
1569 fiy2 = _mm256_add_ps(fiy2,ty);
1570 fiz2 = _mm256_add_ps(fiz2,tz);
1572 fjx1 = _mm256_add_ps(fjx1,tx);
1573 fjy1 = _mm256_add_ps(fjy1,ty);
1574 fjz1 = _mm256_add_ps(fjz1,tz);
1576 /**************************
1577 * CALCULATE INTERACTIONS *
1578 **************************/
1580 r22 = _mm256_mul_ps(rsq22,rinv22);
1582 /* EWALD ELECTROSTATICS */
1584 /* Analytical PME correction */
1585 zeta2 = _mm256_mul_ps(beta2,rsq22);
1586 rinv3 = _mm256_mul_ps(rinvsq22,rinv22);
1587 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1588 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1589 felec = _mm256_mul_ps(qq22,felec);
1593 /* Calculate temporary vectorial force */
1594 tx = _mm256_mul_ps(fscal,dx22);
1595 ty = _mm256_mul_ps(fscal,dy22);
1596 tz = _mm256_mul_ps(fscal,dz22);
1598 /* Update vectorial force */
1599 fix2 = _mm256_add_ps(fix2,tx);
1600 fiy2 = _mm256_add_ps(fiy2,ty);
1601 fiz2 = _mm256_add_ps(fiz2,tz);
1603 fjx2 = _mm256_add_ps(fjx2,tx);
1604 fjy2 = _mm256_add_ps(fjy2,ty);
1605 fjz2 = _mm256_add_ps(fjz2,tz);
1607 /**************************
1608 * CALCULATE INTERACTIONS *
1609 **************************/
1611 r23 = _mm256_mul_ps(rsq23,rinv23);
1613 /* EWALD ELECTROSTATICS */
1615 /* Analytical PME correction */
1616 zeta2 = _mm256_mul_ps(beta2,rsq23);
1617 rinv3 = _mm256_mul_ps(rinvsq23,rinv23);
1618 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1619 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1620 felec = _mm256_mul_ps(qq23,felec);
1624 /* Calculate temporary vectorial force */
1625 tx = _mm256_mul_ps(fscal,dx23);
1626 ty = _mm256_mul_ps(fscal,dy23);
1627 tz = _mm256_mul_ps(fscal,dz23);
1629 /* Update vectorial force */
1630 fix2 = _mm256_add_ps(fix2,tx);
1631 fiy2 = _mm256_add_ps(fiy2,ty);
1632 fiz2 = _mm256_add_ps(fiz2,tz);
1634 fjx3 = _mm256_add_ps(fjx3,tx);
1635 fjy3 = _mm256_add_ps(fjy3,ty);
1636 fjz3 = _mm256_add_ps(fjz3,tz);
1638 /**************************
1639 * CALCULATE INTERACTIONS *
1640 **************************/
1642 r31 = _mm256_mul_ps(rsq31,rinv31);
1644 /* EWALD ELECTROSTATICS */
1646 /* Analytical PME correction */
1647 zeta2 = _mm256_mul_ps(beta2,rsq31);
1648 rinv3 = _mm256_mul_ps(rinvsq31,rinv31);
1649 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1650 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1651 felec = _mm256_mul_ps(qq31,felec);
1655 /* Calculate temporary vectorial force */
1656 tx = _mm256_mul_ps(fscal,dx31);
1657 ty = _mm256_mul_ps(fscal,dy31);
1658 tz = _mm256_mul_ps(fscal,dz31);
1660 /* Update vectorial force */
1661 fix3 = _mm256_add_ps(fix3,tx);
1662 fiy3 = _mm256_add_ps(fiy3,ty);
1663 fiz3 = _mm256_add_ps(fiz3,tz);
1665 fjx1 = _mm256_add_ps(fjx1,tx);
1666 fjy1 = _mm256_add_ps(fjy1,ty);
1667 fjz1 = _mm256_add_ps(fjz1,tz);
1669 /**************************
1670 * CALCULATE INTERACTIONS *
1671 **************************/
1673 r32 = _mm256_mul_ps(rsq32,rinv32);
1675 /* EWALD ELECTROSTATICS */
1677 /* Analytical PME correction */
1678 zeta2 = _mm256_mul_ps(beta2,rsq32);
1679 rinv3 = _mm256_mul_ps(rinvsq32,rinv32);
1680 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1681 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1682 felec = _mm256_mul_ps(qq32,felec);
1686 /* Calculate temporary vectorial force */
1687 tx = _mm256_mul_ps(fscal,dx32);
1688 ty = _mm256_mul_ps(fscal,dy32);
1689 tz = _mm256_mul_ps(fscal,dz32);
1691 /* Update vectorial force */
1692 fix3 = _mm256_add_ps(fix3,tx);
1693 fiy3 = _mm256_add_ps(fiy3,ty);
1694 fiz3 = _mm256_add_ps(fiz3,tz);
1696 fjx2 = _mm256_add_ps(fjx2,tx);
1697 fjy2 = _mm256_add_ps(fjy2,ty);
1698 fjz2 = _mm256_add_ps(fjz2,tz);
1700 /**************************
1701 * CALCULATE INTERACTIONS *
1702 **************************/
1704 r33 = _mm256_mul_ps(rsq33,rinv33);
1706 /* EWALD ELECTROSTATICS */
1708 /* Analytical PME correction */
1709 zeta2 = _mm256_mul_ps(beta2,rsq33);
1710 rinv3 = _mm256_mul_ps(rinvsq33,rinv33);
1711 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1712 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1713 felec = _mm256_mul_ps(qq33,felec);
1717 /* Calculate temporary vectorial force */
1718 tx = _mm256_mul_ps(fscal,dx33);
1719 ty = _mm256_mul_ps(fscal,dy33);
1720 tz = _mm256_mul_ps(fscal,dz33);
1722 /* Update vectorial force */
1723 fix3 = _mm256_add_ps(fix3,tx);
1724 fiy3 = _mm256_add_ps(fiy3,ty);
1725 fiz3 = _mm256_add_ps(fiz3,tz);
1727 fjx3 = _mm256_add_ps(fjx3,tx);
1728 fjy3 = _mm256_add_ps(fjy3,ty);
1729 fjz3 = _mm256_add_ps(fjz3,tz);
1731 fjptrA = f+j_coord_offsetA;
1732 fjptrB = f+j_coord_offsetB;
1733 fjptrC = f+j_coord_offsetC;
1734 fjptrD = f+j_coord_offsetD;
1735 fjptrE = f+j_coord_offsetE;
1736 fjptrF = f+j_coord_offsetF;
1737 fjptrG = f+j_coord_offsetG;
1738 fjptrH = f+j_coord_offsetH;
1740 gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
1741 fjptrE+DIM,fjptrF+DIM,fjptrG+DIM,fjptrH+DIM,
1742 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1744 /* Inner loop uses 504 flops */
1747 if(jidx<j_index_end)
1750 /* Get j neighbor index, and coordinate index */
1751 jnrlistA = jjnr[jidx];
1752 jnrlistB = jjnr[jidx+1];
1753 jnrlistC = jjnr[jidx+2];
1754 jnrlistD = jjnr[jidx+3];
1755 jnrlistE = jjnr[jidx+4];
1756 jnrlistF = jjnr[jidx+5];
1757 jnrlistG = jjnr[jidx+6];
1758 jnrlistH = jjnr[jidx+7];
1759 /* Sign of each element will be negative for non-real atoms.
1760 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1761 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1763 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
1764 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
1766 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1767 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1768 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1769 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1770 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
1771 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
1772 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
1773 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
1774 j_coord_offsetA = DIM*jnrA;
1775 j_coord_offsetB = DIM*jnrB;
1776 j_coord_offsetC = DIM*jnrC;
1777 j_coord_offsetD = DIM*jnrD;
1778 j_coord_offsetE = DIM*jnrE;
1779 j_coord_offsetF = DIM*jnrF;
1780 j_coord_offsetG = DIM*jnrG;
1781 j_coord_offsetH = DIM*jnrH;
1783 /* load j atom coordinates */
1784 gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
1785 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
1786 x+j_coord_offsetE+DIM,x+j_coord_offsetF+DIM,
1787 x+j_coord_offsetG+DIM,x+j_coord_offsetH+DIM,
1788 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1790 /* Calculate displacement vector */
1791 dx11 = _mm256_sub_ps(ix1,jx1);
1792 dy11 = _mm256_sub_ps(iy1,jy1);
1793 dz11 = _mm256_sub_ps(iz1,jz1);
1794 dx12 = _mm256_sub_ps(ix1,jx2);
1795 dy12 = _mm256_sub_ps(iy1,jy2);
1796 dz12 = _mm256_sub_ps(iz1,jz2);
1797 dx13 = _mm256_sub_ps(ix1,jx3);
1798 dy13 = _mm256_sub_ps(iy1,jy3);
1799 dz13 = _mm256_sub_ps(iz1,jz3);
1800 dx21 = _mm256_sub_ps(ix2,jx1);
1801 dy21 = _mm256_sub_ps(iy2,jy1);
1802 dz21 = _mm256_sub_ps(iz2,jz1);
1803 dx22 = _mm256_sub_ps(ix2,jx2);
1804 dy22 = _mm256_sub_ps(iy2,jy2);
1805 dz22 = _mm256_sub_ps(iz2,jz2);
1806 dx23 = _mm256_sub_ps(ix2,jx3);
1807 dy23 = _mm256_sub_ps(iy2,jy3);
1808 dz23 = _mm256_sub_ps(iz2,jz3);
1809 dx31 = _mm256_sub_ps(ix3,jx1);
1810 dy31 = _mm256_sub_ps(iy3,jy1);
1811 dz31 = _mm256_sub_ps(iz3,jz1);
1812 dx32 = _mm256_sub_ps(ix3,jx2);
1813 dy32 = _mm256_sub_ps(iy3,jy2);
1814 dz32 = _mm256_sub_ps(iz3,jz2);
1815 dx33 = _mm256_sub_ps(ix3,jx3);
1816 dy33 = _mm256_sub_ps(iy3,jy3);
1817 dz33 = _mm256_sub_ps(iz3,jz3);
1819 /* Calculate squared distance and things based on it */
1820 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
1821 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
1822 rsq13 = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
1823 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
1824 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
1825 rsq23 = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
1826 rsq31 = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
1827 rsq32 = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
1828 rsq33 = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
1830 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
1831 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
1832 rinv13 = gmx_mm256_invsqrt_ps(rsq13);
1833 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
1834 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
1835 rinv23 = gmx_mm256_invsqrt_ps(rsq23);
1836 rinv31 = gmx_mm256_invsqrt_ps(rsq31);
1837 rinv32 = gmx_mm256_invsqrt_ps(rsq32);
1838 rinv33 = gmx_mm256_invsqrt_ps(rsq33);
1840 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
1841 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
1842 rinvsq13 = _mm256_mul_ps(rinv13,rinv13);
1843 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
1844 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
1845 rinvsq23 = _mm256_mul_ps(rinv23,rinv23);
1846 rinvsq31 = _mm256_mul_ps(rinv31,rinv31);
1847 rinvsq32 = _mm256_mul_ps(rinv32,rinv32);
1848 rinvsq33 = _mm256_mul_ps(rinv33,rinv33);
1850 fjx1 = _mm256_setzero_ps();
1851 fjy1 = _mm256_setzero_ps();
1852 fjz1 = _mm256_setzero_ps();
1853 fjx2 = _mm256_setzero_ps();
1854 fjy2 = _mm256_setzero_ps();
1855 fjz2 = _mm256_setzero_ps();
1856 fjx3 = _mm256_setzero_ps();
1857 fjy3 = _mm256_setzero_ps();
1858 fjz3 = _mm256_setzero_ps();
1860 /**************************
1861 * CALCULATE INTERACTIONS *
1862 **************************/
1864 r11 = _mm256_mul_ps(rsq11,rinv11);
1865 r11 = _mm256_andnot_ps(dummy_mask,r11);
1867 /* EWALD ELECTROSTATICS */
1869 /* Analytical PME correction */
1870 zeta2 = _mm256_mul_ps(beta2,rsq11);
1871 rinv3 = _mm256_mul_ps(rinvsq11,rinv11);
1872 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1873 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1874 felec = _mm256_mul_ps(qq11,felec);
1878 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1880 /* Calculate temporary vectorial force */
1881 tx = _mm256_mul_ps(fscal,dx11);
1882 ty = _mm256_mul_ps(fscal,dy11);
1883 tz = _mm256_mul_ps(fscal,dz11);
1885 /* Update vectorial force */
1886 fix1 = _mm256_add_ps(fix1,tx);
1887 fiy1 = _mm256_add_ps(fiy1,ty);
1888 fiz1 = _mm256_add_ps(fiz1,tz);
1890 fjx1 = _mm256_add_ps(fjx1,tx);
1891 fjy1 = _mm256_add_ps(fjy1,ty);
1892 fjz1 = _mm256_add_ps(fjz1,tz);
1894 /**************************
1895 * CALCULATE INTERACTIONS *
1896 **************************/
1898 r12 = _mm256_mul_ps(rsq12,rinv12);
1899 r12 = _mm256_andnot_ps(dummy_mask,r12);
1901 /* EWALD ELECTROSTATICS */
1903 /* Analytical PME correction */
1904 zeta2 = _mm256_mul_ps(beta2,rsq12);
1905 rinv3 = _mm256_mul_ps(rinvsq12,rinv12);
1906 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1907 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1908 felec = _mm256_mul_ps(qq12,felec);
1912 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1914 /* Calculate temporary vectorial force */
1915 tx = _mm256_mul_ps(fscal,dx12);
1916 ty = _mm256_mul_ps(fscal,dy12);
1917 tz = _mm256_mul_ps(fscal,dz12);
1919 /* Update vectorial force */
1920 fix1 = _mm256_add_ps(fix1,tx);
1921 fiy1 = _mm256_add_ps(fiy1,ty);
1922 fiz1 = _mm256_add_ps(fiz1,tz);
1924 fjx2 = _mm256_add_ps(fjx2,tx);
1925 fjy2 = _mm256_add_ps(fjy2,ty);
1926 fjz2 = _mm256_add_ps(fjz2,tz);
1928 /**************************
1929 * CALCULATE INTERACTIONS *
1930 **************************/
1932 r13 = _mm256_mul_ps(rsq13,rinv13);
1933 r13 = _mm256_andnot_ps(dummy_mask,r13);
1935 /* EWALD ELECTROSTATICS */
1937 /* Analytical PME correction */
1938 zeta2 = _mm256_mul_ps(beta2,rsq13);
1939 rinv3 = _mm256_mul_ps(rinvsq13,rinv13);
1940 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1941 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1942 felec = _mm256_mul_ps(qq13,felec);
1946 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1948 /* Calculate temporary vectorial force */
1949 tx = _mm256_mul_ps(fscal,dx13);
1950 ty = _mm256_mul_ps(fscal,dy13);
1951 tz = _mm256_mul_ps(fscal,dz13);
1953 /* Update vectorial force */
1954 fix1 = _mm256_add_ps(fix1,tx);
1955 fiy1 = _mm256_add_ps(fiy1,ty);
1956 fiz1 = _mm256_add_ps(fiz1,tz);
1958 fjx3 = _mm256_add_ps(fjx3,tx);
1959 fjy3 = _mm256_add_ps(fjy3,ty);
1960 fjz3 = _mm256_add_ps(fjz3,tz);
1962 /**************************
1963 * CALCULATE INTERACTIONS *
1964 **************************/
1966 r21 = _mm256_mul_ps(rsq21,rinv21);
1967 r21 = _mm256_andnot_ps(dummy_mask,r21);
1969 /* EWALD ELECTROSTATICS */
1971 /* Analytical PME correction */
1972 zeta2 = _mm256_mul_ps(beta2,rsq21);
1973 rinv3 = _mm256_mul_ps(rinvsq21,rinv21);
1974 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1975 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1976 felec = _mm256_mul_ps(qq21,felec);
1980 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1982 /* Calculate temporary vectorial force */
1983 tx = _mm256_mul_ps(fscal,dx21);
1984 ty = _mm256_mul_ps(fscal,dy21);
1985 tz = _mm256_mul_ps(fscal,dz21);
1987 /* Update vectorial force */
1988 fix2 = _mm256_add_ps(fix2,tx);
1989 fiy2 = _mm256_add_ps(fiy2,ty);
1990 fiz2 = _mm256_add_ps(fiz2,tz);
1992 fjx1 = _mm256_add_ps(fjx1,tx);
1993 fjy1 = _mm256_add_ps(fjy1,ty);
1994 fjz1 = _mm256_add_ps(fjz1,tz);
1996 /**************************
1997 * CALCULATE INTERACTIONS *
1998 **************************/
2000 r22 = _mm256_mul_ps(rsq22,rinv22);
2001 r22 = _mm256_andnot_ps(dummy_mask,r22);
2003 /* EWALD ELECTROSTATICS */
2005 /* Analytical PME correction */
2006 zeta2 = _mm256_mul_ps(beta2,rsq22);
2007 rinv3 = _mm256_mul_ps(rinvsq22,rinv22);
2008 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
2009 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2010 felec = _mm256_mul_ps(qq22,felec);
2014 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2016 /* Calculate temporary vectorial force */
2017 tx = _mm256_mul_ps(fscal,dx22);
2018 ty = _mm256_mul_ps(fscal,dy22);
2019 tz = _mm256_mul_ps(fscal,dz22);
2021 /* Update vectorial force */
2022 fix2 = _mm256_add_ps(fix2,tx);
2023 fiy2 = _mm256_add_ps(fiy2,ty);
2024 fiz2 = _mm256_add_ps(fiz2,tz);
2026 fjx2 = _mm256_add_ps(fjx2,tx);
2027 fjy2 = _mm256_add_ps(fjy2,ty);
2028 fjz2 = _mm256_add_ps(fjz2,tz);
2030 /**************************
2031 * CALCULATE INTERACTIONS *
2032 **************************/
2034 r23 = _mm256_mul_ps(rsq23,rinv23);
2035 r23 = _mm256_andnot_ps(dummy_mask,r23);
2037 /* EWALD ELECTROSTATICS */
2039 /* Analytical PME correction */
2040 zeta2 = _mm256_mul_ps(beta2,rsq23);
2041 rinv3 = _mm256_mul_ps(rinvsq23,rinv23);
2042 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
2043 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2044 felec = _mm256_mul_ps(qq23,felec);
2048 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2050 /* Calculate temporary vectorial force */
2051 tx = _mm256_mul_ps(fscal,dx23);
2052 ty = _mm256_mul_ps(fscal,dy23);
2053 tz = _mm256_mul_ps(fscal,dz23);
2055 /* Update vectorial force */
2056 fix2 = _mm256_add_ps(fix2,tx);
2057 fiy2 = _mm256_add_ps(fiy2,ty);
2058 fiz2 = _mm256_add_ps(fiz2,tz);
2060 fjx3 = _mm256_add_ps(fjx3,tx);
2061 fjy3 = _mm256_add_ps(fjy3,ty);
2062 fjz3 = _mm256_add_ps(fjz3,tz);
2064 /**************************
2065 * CALCULATE INTERACTIONS *
2066 **************************/
2068 r31 = _mm256_mul_ps(rsq31,rinv31);
2069 r31 = _mm256_andnot_ps(dummy_mask,r31);
2071 /* EWALD ELECTROSTATICS */
2073 /* Analytical PME correction */
2074 zeta2 = _mm256_mul_ps(beta2,rsq31);
2075 rinv3 = _mm256_mul_ps(rinvsq31,rinv31);
2076 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
2077 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2078 felec = _mm256_mul_ps(qq31,felec);
2082 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2084 /* Calculate temporary vectorial force */
2085 tx = _mm256_mul_ps(fscal,dx31);
2086 ty = _mm256_mul_ps(fscal,dy31);
2087 tz = _mm256_mul_ps(fscal,dz31);
2089 /* Update vectorial force */
2090 fix3 = _mm256_add_ps(fix3,tx);
2091 fiy3 = _mm256_add_ps(fiy3,ty);
2092 fiz3 = _mm256_add_ps(fiz3,tz);
2094 fjx1 = _mm256_add_ps(fjx1,tx);
2095 fjy1 = _mm256_add_ps(fjy1,ty);
2096 fjz1 = _mm256_add_ps(fjz1,tz);
2098 /**************************
2099 * CALCULATE INTERACTIONS *
2100 **************************/
2102 r32 = _mm256_mul_ps(rsq32,rinv32);
2103 r32 = _mm256_andnot_ps(dummy_mask,r32);
2105 /* EWALD ELECTROSTATICS */
2107 /* Analytical PME correction */
2108 zeta2 = _mm256_mul_ps(beta2,rsq32);
2109 rinv3 = _mm256_mul_ps(rinvsq32,rinv32);
2110 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
2111 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2112 felec = _mm256_mul_ps(qq32,felec);
2116 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2118 /* Calculate temporary vectorial force */
2119 tx = _mm256_mul_ps(fscal,dx32);
2120 ty = _mm256_mul_ps(fscal,dy32);
2121 tz = _mm256_mul_ps(fscal,dz32);
2123 /* Update vectorial force */
2124 fix3 = _mm256_add_ps(fix3,tx);
2125 fiy3 = _mm256_add_ps(fiy3,ty);
2126 fiz3 = _mm256_add_ps(fiz3,tz);
2128 fjx2 = _mm256_add_ps(fjx2,tx);
2129 fjy2 = _mm256_add_ps(fjy2,ty);
2130 fjz2 = _mm256_add_ps(fjz2,tz);
2132 /**************************
2133 * CALCULATE INTERACTIONS *
2134 **************************/
2136 r33 = _mm256_mul_ps(rsq33,rinv33);
2137 r33 = _mm256_andnot_ps(dummy_mask,r33);
2139 /* EWALD ELECTROSTATICS */
2141 /* Analytical PME correction */
2142 zeta2 = _mm256_mul_ps(beta2,rsq33);
2143 rinv3 = _mm256_mul_ps(rinvsq33,rinv33);
2144 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
2145 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2146 felec = _mm256_mul_ps(qq33,felec);
2150 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2152 /* Calculate temporary vectorial force */
2153 tx = _mm256_mul_ps(fscal,dx33);
2154 ty = _mm256_mul_ps(fscal,dy33);
2155 tz = _mm256_mul_ps(fscal,dz33);
2157 /* Update vectorial force */
2158 fix3 = _mm256_add_ps(fix3,tx);
2159 fiy3 = _mm256_add_ps(fiy3,ty);
2160 fiz3 = _mm256_add_ps(fiz3,tz);
2162 fjx3 = _mm256_add_ps(fjx3,tx);
2163 fjy3 = _mm256_add_ps(fjy3,ty);
2164 fjz3 = _mm256_add_ps(fjz3,tz);
2166 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2167 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2168 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2169 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2170 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
2171 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
2172 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
2173 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
2175 gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
2176 fjptrE+DIM,fjptrF+DIM,fjptrG+DIM,fjptrH+DIM,
2177 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2179 /* Inner loop uses 513 flops */
2182 /* End of innermost loop */
2184 gmx_mm256_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2185 f+i_coord_offset+DIM,fshift+i_shift_offset);
2187 /* Increment number of inner iterations */
2188 inneriter += j_index_end - j_index_start;
2190 /* Outer loop uses 18 flops */
2193 /* Increment number of outer iterations */
2196 /* Update outer/inner flops */
2198 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_F,outeriter*18 + inneriter*513);