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36 * Note: this file was generated by the GROMACS avx_128_fma_single kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
49 #include "gromacs/simd/math_x86_avx_128_fma_single.h"
50 #include "kernelutil_x86_avx_128_fma_single.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwNone_GeomW4W4_VF_avx_128_fma_single
54 * Electrostatics interaction: Ewald
55 * VdW interaction: None
56 * Geometry: Water4-Water4
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecEwSh_VdwNone_GeomW4W4_VF_avx_128_fma_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 refer to j loop unrolling done with AVX_128, e.g. for the four 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 jnrlistA,jnrlistB,jnrlistC,jnrlistD;
78 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
79 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
81 real *shiftvec,*fshift,*x,*f;
82 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
84 __m128 fscal,rcutoff,rcutoff2,jidxall;
86 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
88 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
90 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
91 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
92 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
93 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
94 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
95 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
96 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
97 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
98 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
99 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
100 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
101 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
102 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
103 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
104 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
105 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
106 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
109 __m128 ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
110 __m128 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
112 __m128 dummy_mask,cutoff_mask;
113 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
114 __m128 one = _mm_set1_ps(1.0);
115 __m128 two = _mm_set1_ps(2.0);
121 jindex = nlist->jindex;
123 shiftidx = nlist->shift;
125 shiftvec = fr->shift_vec[0];
126 fshift = fr->fshift[0];
127 facel = _mm_set1_ps(fr->epsfac);
128 charge = mdatoms->chargeA;
130 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
131 beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
132 beta2 = _mm_mul_ps(beta,beta);
133 beta3 = _mm_mul_ps(beta,beta2);
134 ewtab = fr->ic->tabq_coul_FDV0;
135 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
136 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
138 /* Setup water-specific parameters */
139 inr = nlist->iinr[0];
140 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
141 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
142 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
144 jq1 = _mm_set1_ps(charge[inr+1]);
145 jq2 = _mm_set1_ps(charge[inr+2]);
146 jq3 = _mm_set1_ps(charge[inr+3]);
147 qq11 = _mm_mul_ps(iq1,jq1);
148 qq12 = _mm_mul_ps(iq1,jq2);
149 qq13 = _mm_mul_ps(iq1,jq3);
150 qq21 = _mm_mul_ps(iq2,jq1);
151 qq22 = _mm_mul_ps(iq2,jq2);
152 qq23 = _mm_mul_ps(iq2,jq3);
153 qq31 = _mm_mul_ps(iq3,jq1);
154 qq32 = _mm_mul_ps(iq3,jq2);
155 qq33 = _mm_mul_ps(iq3,jq3);
157 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
158 rcutoff_scalar = fr->rcoulomb;
159 rcutoff = _mm_set1_ps(rcutoff_scalar);
160 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
162 /* Avoid stupid compiler warnings */
163 jnrA = jnrB = jnrC = jnrD = 0;
172 for(iidx=0;iidx<4*DIM;iidx++)
177 /* Start outer loop over neighborlists */
178 for(iidx=0; iidx<nri; iidx++)
180 /* Load shift vector for this list */
181 i_shift_offset = DIM*shiftidx[iidx];
183 /* Load limits for loop over neighbors */
184 j_index_start = jindex[iidx];
185 j_index_end = jindex[iidx+1];
187 /* Get outer coordinate index */
189 i_coord_offset = DIM*inr;
191 /* Load i particle coords and add shift vector */
192 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
193 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
195 fix1 = _mm_setzero_ps();
196 fiy1 = _mm_setzero_ps();
197 fiz1 = _mm_setzero_ps();
198 fix2 = _mm_setzero_ps();
199 fiy2 = _mm_setzero_ps();
200 fiz2 = _mm_setzero_ps();
201 fix3 = _mm_setzero_ps();
202 fiy3 = _mm_setzero_ps();
203 fiz3 = _mm_setzero_ps();
205 /* Reset potential sums */
206 velecsum = _mm_setzero_ps();
208 /* Start inner kernel loop */
209 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
212 /* Get j neighbor index, and coordinate index */
217 j_coord_offsetA = DIM*jnrA;
218 j_coord_offsetB = DIM*jnrB;
219 j_coord_offsetC = DIM*jnrC;
220 j_coord_offsetD = DIM*jnrD;
222 /* load j atom coordinates */
223 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
224 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
225 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
227 /* Calculate displacement vector */
228 dx11 = _mm_sub_ps(ix1,jx1);
229 dy11 = _mm_sub_ps(iy1,jy1);
230 dz11 = _mm_sub_ps(iz1,jz1);
231 dx12 = _mm_sub_ps(ix1,jx2);
232 dy12 = _mm_sub_ps(iy1,jy2);
233 dz12 = _mm_sub_ps(iz1,jz2);
234 dx13 = _mm_sub_ps(ix1,jx3);
235 dy13 = _mm_sub_ps(iy1,jy3);
236 dz13 = _mm_sub_ps(iz1,jz3);
237 dx21 = _mm_sub_ps(ix2,jx1);
238 dy21 = _mm_sub_ps(iy2,jy1);
239 dz21 = _mm_sub_ps(iz2,jz1);
240 dx22 = _mm_sub_ps(ix2,jx2);
241 dy22 = _mm_sub_ps(iy2,jy2);
242 dz22 = _mm_sub_ps(iz2,jz2);
243 dx23 = _mm_sub_ps(ix2,jx3);
244 dy23 = _mm_sub_ps(iy2,jy3);
245 dz23 = _mm_sub_ps(iz2,jz3);
246 dx31 = _mm_sub_ps(ix3,jx1);
247 dy31 = _mm_sub_ps(iy3,jy1);
248 dz31 = _mm_sub_ps(iz3,jz1);
249 dx32 = _mm_sub_ps(ix3,jx2);
250 dy32 = _mm_sub_ps(iy3,jy2);
251 dz32 = _mm_sub_ps(iz3,jz2);
252 dx33 = _mm_sub_ps(ix3,jx3);
253 dy33 = _mm_sub_ps(iy3,jy3);
254 dz33 = _mm_sub_ps(iz3,jz3);
256 /* Calculate squared distance and things based on it */
257 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
258 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
259 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
260 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
261 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
262 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
263 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
264 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
265 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
267 rinv11 = gmx_mm_invsqrt_ps(rsq11);
268 rinv12 = gmx_mm_invsqrt_ps(rsq12);
269 rinv13 = gmx_mm_invsqrt_ps(rsq13);
270 rinv21 = gmx_mm_invsqrt_ps(rsq21);
271 rinv22 = gmx_mm_invsqrt_ps(rsq22);
272 rinv23 = gmx_mm_invsqrt_ps(rsq23);
273 rinv31 = gmx_mm_invsqrt_ps(rsq31);
274 rinv32 = gmx_mm_invsqrt_ps(rsq32);
275 rinv33 = gmx_mm_invsqrt_ps(rsq33);
277 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
278 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
279 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
280 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
281 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
282 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
283 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
284 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
285 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
287 fjx1 = _mm_setzero_ps();
288 fjy1 = _mm_setzero_ps();
289 fjz1 = _mm_setzero_ps();
290 fjx2 = _mm_setzero_ps();
291 fjy2 = _mm_setzero_ps();
292 fjz2 = _mm_setzero_ps();
293 fjx3 = _mm_setzero_ps();
294 fjy3 = _mm_setzero_ps();
295 fjz3 = _mm_setzero_ps();
297 /**************************
298 * CALCULATE INTERACTIONS *
299 **************************/
301 if (gmx_mm_any_lt(rsq11,rcutoff2))
304 r11 = _mm_mul_ps(rsq11,rinv11);
306 /* EWALD ELECTROSTATICS */
308 /* Analytical PME correction */
309 zeta2 = _mm_mul_ps(beta2,rsq11);
310 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
311 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
312 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
313 felec = _mm_mul_ps(qq11,felec);
314 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
315 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv11,sh_ewald));
316 velec = _mm_mul_ps(qq11,velec);
318 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
320 /* Update potential sum for this i atom from the interaction with this j atom. */
321 velec = _mm_and_ps(velec,cutoff_mask);
322 velecsum = _mm_add_ps(velecsum,velec);
326 fscal = _mm_and_ps(fscal,cutoff_mask);
328 /* Update vectorial force */
329 fix1 = _mm_macc_ps(dx11,fscal,fix1);
330 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
331 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
333 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
334 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
335 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
339 /**************************
340 * CALCULATE INTERACTIONS *
341 **************************/
343 if (gmx_mm_any_lt(rsq12,rcutoff2))
346 r12 = _mm_mul_ps(rsq12,rinv12);
348 /* EWALD ELECTROSTATICS */
350 /* Analytical PME correction */
351 zeta2 = _mm_mul_ps(beta2,rsq12);
352 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
353 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
354 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
355 felec = _mm_mul_ps(qq12,felec);
356 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
357 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv12,sh_ewald));
358 velec = _mm_mul_ps(qq12,velec);
360 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
362 /* Update potential sum for this i atom from the interaction with this j atom. */
363 velec = _mm_and_ps(velec,cutoff_mask);
364 velecsum = _mm_add_ps(velecsum,velec);
368 fscal = _mm_and_ps(fscal,cutoff_mask);
370 /* Update vectorial force */
371 fix1 = _mm_macc_ps(dx12,fscal,fix1);
372 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
373 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
375 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
376 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
377 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
381 /**************************
382 * CALCULATE INTERACTIONS *
383 **************************/
385 if (gmx_mm_any_lt(rsq13,rcutoff2))
388 r13 = _mm_mul_ps(rsq13,rinv13);
390 /* EWALD ELECTROSTATICS */
392 /* Analytical PME correction */
393 zeta2 = _mm_mul_ps(beta2,rsq13);
394 rinv3 = _mm_mul_ps(rinvsq13,rinv13);
395 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
396 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
397 felec = _mm_mul_ps(qq13,felec);
398 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
399 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv13,sh_ewald));
400 velec = _mm_mul_ps(qq13,velec);
402 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
404 /* Update potential sum for this i atom from the interaction with this j atom. */
405 velec = _mm_and_ps(velec,cutoff_mask);
406 velecsum = _mm_add_ps(velecsum,velec);
410 fscal = _mm_and_ps(fscal,cutoff_mask);
412 /* Update vectorial force */
413 fix1 = _mm_macc_ps(dx13,fscal,fix1);
414 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
415 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
417 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
418 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
419 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
423 /**************************
424 * CALCULATE INTERACTIONS *
425 **************************/
427 if (gmx_mm_any_lt(rsq21,rcutoff2))
430 r21 = _mm_mul_ps(rsq21,rinv21);
432 /* EWALD ELECTROSTATICS */
434 /* Analytical PME correction */
435 zeta2 = _mm_mul_ps(beta2,rsq21);
436 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
437 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
438 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
439 felec = _mm_mul_ps(qq21,felec);
440 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
441 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv21,sh_ewald));
442 velec = _mm_mul_ps(qq21,velec);
444 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
446 /* Update potential sum for this i atom from the interaction with this j atom. */
447 velec = _mm_and_ps(velec,cutoff_mask);
448 velecsum = _mm_add_ps(velecsum,velec);
452 fscal = _mm_and_ps(fscal,cutoff_mask);
454 /* Update vectorial force */
455 fix2 = _mm_macc_ps(dx21,fscal,fix2);
456 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
457 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
459 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
460 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
461 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
465 /**************************
466 * CALCULATE INTERACTIONS *
467 **************************/
469 if (gmx_mm_any_lt(rsq22,rcutoff2))
472 r22 = _mm_mul_ps(rsq22,rinv22);
474 /* EWALD ELECTROSTATICS */
476 /* Analytical PME correction */
477 zeta2 = _mm_mul_ps(beta2,rsq22);
478 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
479 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
480 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
481 felec = _mm_mul_ps(qq22,felec);
482 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
483 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv22,sh_ewald));
484 velec = _mm_mul_ps(qq22,velec);
486 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
488 /* Update potential sum for this i atom from the interaction with this j atom. */
489 velec = _mm_and_ps(velec,cutoff_mask);
490 velecsum = _mm_add_ps(velecsum,velec);
494 fscal = _mm_and_ps(fscal,cutoff_mask);
496 /* Update vectorial force */
497 fix2 = _mm_macc_ps(dx22,fscal,fix2);
498 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
499 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
501 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
502 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
503 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
507 /**************************
508 * CALCULATE INTERACTIONS *
509 **************************/
511 if (gmx_mm_any_lt(rsq23,rcutoff2))
514 r23 = _mm_mul_ps(rsq23,rinv23);
516 /* EWALD ELECTROSTATICS */
518 /* Analytical PME correction */
519 zeta2 = _mm_mul_ps(beta2,rsq23);
520 rinv3 = _mm_mul_ps(rinvsq23,rinv23);
521 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
522 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
523 felec = _mm_mul_ps(qq23,felec);
524 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
525 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv23,sh_ewald));
526 velec = _mm_mul_ps(qq23,velec);
528 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
530 /* Update potential sum for this i atom from the interaction with this j atom. */
531 velec = _mm_and_ps(velec,cutoff_mask);
532 velecsum = _mm_add_ps(velecsum,velec);
536 fscal = _mm_and_ps(fscal,cutoff_mask);
538 /* Update vectorial force */
539 fix2 = _mm_macc_ps(dx23,fscal,fix2);
540 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
541 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
543 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
544 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
545 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
549 /**************************
550 * CALCULATE INTERACTIONS *
551 **************************/
553 if (gmx_mm_any_lt(rsq31,rcutoff2))
556 r31 = _mm_mul_ps(rsq31,rinv31);
558 /* EWALD ELECTROSTATICS */
560 /* Analytical PME correction */
561 zeta2 = _mm_mul_ps(beta2,rsq31);
562 rinv3 = _mm_mul_ps(rinvsq31,rinv31);
563 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
564 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
565 felec = _mm_mul_ps(qq31,felec);
566 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
567 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv31,sh_ewald));
568 velec = _mm_mul_ps(qq31,velec);
570 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
572 /* Update potential sum for this i atom from the interaction with this j atom. */
573 velec = _mm_and_ps(velec,cutoff_mask);
574 velecsum = _mm_add_ps(velecsum,velec);
578 fscal = _mm_and_ps(fscal,cutoff_mask);
580 /* Update vectorial force */
581 fix3 = _mm_macc_ps(dx31,fscal,fix3);
582 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
583 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
585 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
586 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
587 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
591 /**************************
592 * CALCULATE INTERACTIONS *
593 **************************/
595 if (gmx_mm_any_lt(rsq32,rcutoff2))
598 r32 = _mm_mul_ps(rsq32,rinv32);
600 /* EWALD ELECTROSTATICS */
602 /* Analytical PME correction */
603 zeta2 = _mm_mul_ps(beta2,rsq32);
604 rinv3 = _mm_mul_ps(rinvsq32,rinv32);
605 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
606 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
607 felec = _mm_mul_ps(qq32,felec);
608 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
609 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv32,sh_ewald));
610 velec = _mm_mul_ps(qq32,velec);
612 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
614 /* Update potential sum for this i atom from the interaction with this j atom. */
615 velec = _mm_and_ps(velec,cutoff_mask);
616 velecsum = _mm_add_ps(velecsum,velec);
620 fscal = _mm_and_ps(fscal,cutoff_mask);
622 /* Update vectorial force */
623 fix3 = _mm_macc_ps(dx32,fscal,fix3);
624 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
625 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
627 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
628 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
629 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
633 /**************************
634 * CALCULATE INTERACTIONS *
635 **************************/
637 if (gmx_mm_any_lt(rsq33,rcutoff2))
640 r33 = _mm_mul_ps(rsq33,rinv33);
642 /* EWALD ELECTROSTATICS */
644 /* Analytical PME correction */
645 zeta2 = _mm_mul_ps(beta2,rsq33);
646 rinv3 = _mm_mul_ps(rinvsq33,rinv33);
647 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
648 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
649 felec = _mm_mul_ps(qq33,felec);
650 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
651 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv33,sh_ewald));
652 velec = _mm_mul_ps(qq33,velec);
654 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
656 /* Update potential sum for this i atom from the interaction with this j atom. */
657 velec = _mm_and_ps(velec,cutoff_mask);
658 velecsum = _mm_add_ps(velecsum,velec);
662 fscal = _mm_and_ps(fscal,cutoff_mask);
664 /* Update vectorial force */
665 fix3 = _mm_macc_ps(dx33,fscal,fix3);
666 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
667 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
669 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
670 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
671 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
675 fjptrA = f+j_coord_offsetA;
676 fjptrB = f+j_coord_offsetB;
677 fjptrC = f+j_coord_offsetC;
678 fjptrD = f+j_coord_offsetD;
680 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
681 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
683 /* Inner loop uses 297 flops */
689 /* Get j neighbor index, and coordinate index */
690 jnrlistA = jjnr[jidx];
691 jnrlistB = jjnr[jidx+1];
692 jnrlistC = jjnr[jidx+2];
693 jnrlistD = jjnr[jidx+3];
694 /* Sign of each element will be negative for non-real atoms.
695 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
696 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
698 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
699 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
700 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
701 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
702 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
703 j_coord_offsetA = DIM*jnrA;
704 j_coord_offsetB = DIM*jnrB;
705 j_coord_offsetC = DIM*jnrC;
706 j_coord_offsetD = DIM*jnrD;
708 /* load j atom coordinates */
709 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
710 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
711 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
713 /* Calculate displacement vector */
714 dx11 = _mm_sub_ps(ix1,jx1);
715 dy11 = _mm_sub_ps(iy1,jy1);
716 dz11 = _mm_sub_ps(iz1,jz1);
717 dx12 = _mm_sub_ps(ix1,jx2);
718 dy12 = _mm_sub_ps(iy1,jy2);
719 dz12 = _mm_sub_ps(iz1,jz2);
720 dx13 = _mm_sub_ps(ix1,jx3);
721 dy13 = _mm_sub_ps(iy1,jy3);
722 dz13 = _mm_sub_ps(iz1,jz3);
723 dx21 = _mm_sub_ps(ix2,jx1);
724 dy21 = _mm_sub_ps(iy2,jy1);
725 dz21 = _mm_sub_ps(iz2,jz1);
726 dx22 = _mm_sub_ps(ix2,jx2);
727 dy22 = _mm_sub_ps(iy2,jy2);
728 dz22 = _mm_sub_ps(iz2,jz2);
729 dx23 = _mm_sub_ps(ix2,jx3);
730 dy23 = _mm_sub_ps(iy2,jy3);
731 dz23 = _mm_sub_ps(iz2,jz3);
732 dx31 = _mm_sub_ps(ix3,jx1);
733 dy31 = _mm_sub_ps(iy3,jy1);
734 dz31 = _mm_sub_ps(iz3,jz1);
735 dx32 = _mm_sub_ps(ix3,jx2);
736 dy32 = _mm_sub_ps(iy3,jy2);
737 dz32 = _mm_sub_ps(iz3,jz2);
738 dx33 = _mm_sub_ps(ix3,jx3);
739 dy33 = _mm_sub_ps(iy3,jy3);
740 dz33 = _mm_sub_ps(iz3,jz3);
742 /* Calculate squared distance and things based on it */
743 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
744 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
745 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
746 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
747 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
748 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
749 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
750 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
751 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
753 rinv11 = gmx_mm_invsqrt_ps(rsq11);
754 rinv12 = gmx_mm_invsqrt_ps(rsq12);
755 rinv13 = gmx_mm_invsqrt_ps(rsq13);
756 rinv21 = gmx_mm_invsqrt_ps(rsq21);
757 rinv22 = gmx_mm_invsqrt_ps(rsq22);
758 rinv23 = gmx_mm_invsqrt_ps(rsq23);
759 rinv31 = gmx_mm_invsqrt_ps(rsq31);
760 rinv32 = gmx_mm_invsqrt_ps(rsq32);
761 rinv33 = gmx_mm_invsqrt_ps(rsq33);
763 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
764 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
765 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
766 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
767 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
768 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
769 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
770 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
771 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
773 fjx1 = _mm_setzero_ps();
774 fjy1 = _mm_setzero_ps();
775 fjz1 = _mm_setzero_ps();
776 fjx2 = _mm_setzero_ps();
777 fjy2 = _mm_setzero_ps();
778 fjz2 = _mm_setzero_ps();
779 fjx3 = _mm_setzero_ps();
780 fjy3 = _mm_setzero_ps();
781 fjz3 = _mm_setzero_ps();
783 /**************************
784 * CALCULATE INTERACTIONS *
785 **************************/
787 if (gmx_mm_any_lt(rsq11,rcutoff2))
790 r11 = _mm_mul_ps(rsq11,rinv11);
791 r11 = _mm_andnot_ps(dummy_mask,r11);
793 /* EWALD ELECTROSTATICS */
795 /* Analytical PME correction */
796 zeta2 = _mm_mul_ps(beta2,rsq11);
797 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
798 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
799 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
800 felec = _mm_mul_ps(qq11,felec);
801 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
802 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv11,sh_ewald));
803 velec = _mm_mul_ps(qq11,velec);
805 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
807 /* Update potential sum for this i atom from the interaction with this j atom. */
808 velec = _mm_and_ps(velec,cutoff_mask);
809 velec = _mm_andnot_ps(dummy_mask,velec);
810 velecsum = _mm_add_ps(velecsum,velec);
814 fscal = _mm_and_ps(fscal,cutoff_mask);
816 fscal = _mm_andnot_ps(dummy_mask,fscal);
818 /* Update vectorial force */
819 fix1 = _mm_macc_ps(dx11,fscal,fix1);
820 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
821 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
823 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
824 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
825 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
829 /**************************
830 * CALCULATE INTERACTIONS *
831 **************************/
833 if (gmx_mm_any_lt(rsq12,rcutoff2))
836 r12 = _mm_mul_ps(rsq12,rinv12);
837 r12 = _mm_andnot_ps(dummy_mask,r12);
839 /* EWALD ELECTROSTATICS */
841 /* Analytical PME correction */
842 zeta2 = _mm_mul_ps(beta2,rsq12);
843 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
844 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
845 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
846 felec = _mm_mul_ps(qq12,felec);
847 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
848 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv12,sh_ewald));
849 velec = _mm_mul_ps(qq12,velec);
851 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
853 /* Update potential sum for this i atom from the interaction with this j atom. */
854 velec = _mm_and_ps(velec,cutoff_mask);
855 velec = _mm_andnot_ps(dummy_mask,velec);
856 velecsum = _mm_add_ps(velecsum,velec);
860 fscal = _mm_and_ps(fscal,cutoff_mask);
862 fscal = _mm_andnot_ps(dummy_mask,fscal);
864 /* Update vectorial force */
865 fix1 = _mm_macc_ps(dx12,fscal,fix1);
866 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
867 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
869 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
870 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
871 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
875 /**************************
876 * CALCULATE INTERACTIONS *
877 **************************/
879 if (gmx_mm_any_lt(rsq13,rcutoff2))
882 r13 = _mm_mul_ps(rsq13,rinv13);
883 r13 = _mm_andnot_ps(dummy_mask,r13);
885 /* EWALD ELECTROSTATICS */
887 /* Analytical PME correction */
888 zeta2 = _mm_mul_ps(beta2,rsq13);
889 rinv3 = _mm_mul_ps(rinvsq13,rinv13);
890 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
891 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
892 felec = _mm_mul_ps(qq13,felec);
893 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
894 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv13,sh_ewald));
895 velec = _mm_mul_ps(qq13,velec);
897 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
899 /* Update potential sum for this i atom from the interaction with this j atom. */
900 velec = _mm_and_ps(velec,cutoff_mask);
901 velec = _mm_andnot_ps(dummy_mask,velec);
902 velecsum = _mm_add_ps(velecsum,velec);
906 fscal = _mm_and_ps(fscal,cutoff_mask);
908 fscal = _mm_andnot_ps(dummy_mask,fscal);
910 /* Update vectorial force */
911 fix1 = _mm_macc_ps(dx13,fscal,fix1);
912 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
913 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
915 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
916 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
917 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
921 /**************************
922 * CALCULATE INTERACTIONS *
923 **************************/
925 if (gmx_mm_any_lt(rsq21,rcutoff2))
928 r21 = _mm_mul_ps(rsq21,rinv21);
929 r21 = _mm_andnot_ps(dummy_mask,r21);
931 /* EWALD ELECTROSTATICS */
933 /* Analytical PME correction */
934 zeta2 = _mm_mul_ps(beta2,rsq21);
935 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
936 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
937 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
938 felec = _mm_mul_ps(qq21,felec);
939 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
940 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv21,sh_ewald));
941 velec = _mm_mul_ps(qq21,velec);
943 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
945 /* Update potential sum for this i atom from the interaction with this j atom. */
946 velec = _mm_and_ps(velec,cutoff_mask);
947 velec = _mm_andnot_ps(dummy_mask,velec);
948 velecsum = _mm_add_ps(velecsum,velec);
952 fscal = _mm_and_ps(fscal,cutoff_mask);
954 fscal = _mm_andnot_ps(dummy_mask,fscal);
956 /* Update vectorial force */
957 fix2 = _mm_macc_ps(dx21,fscal,fix2);
958 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
959 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
961 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
962 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
963 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
967 /**************************
968 * CALCULATE INTERACTIONS *
969 **************************/
971 if (gmx_mm_any_lt(rsq22,rcutoff2))
974 r22 = _mm_mul_ps(rsq22,rinv22);
975 r22 = _mm_andnot_ps(dummy_mask,r22);
977 /* EWALD ELECTROSTATICS */
979 /* Analytical PME correction */
980 zeta2 = _mm_mul_ps(beta2,rsq22);
981 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
982 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
983 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
984 felec = _mm_mul_ps(qq22,felec);
985 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
986 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv22,sh_ewald));
987 velec = _mm_mul_ps(qq22,velec);
989 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
991 /* Update potential sum for this i atom from the interaction with this j atom. */
992 velec = _mm_and_ps(velec,cutoff_mask);
993 velec = _mm_andnot_ps(dummy_mask,velec);
994 velecsum = _mm_add_ps(velecsum,velec);
998 fscal = _mm_and_ps(fscal,cutoff_mask);
1000 fscal = _mm_andnot_ps(dummy_mask,fscal);
1002 /* Update vectorial force */
1003 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1004 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1005 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1007 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1008 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1009 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1013 /**************************
1014 * CALCULATE INTERACTIONS *
1015 **************************/
1017 if (gmx_mm_any_lt(rsq23,rcutoff2))
1020 r23 = _mm_mul_ps(rsq23,rinv23);
1021 r23 = _mm_andnot_ps(dummy_mask,r23);
1023 /* EWALD ELECTROSTATICS */
1025 /* Analytical PME correction */
1026 zeta2 = _mm_mul_ps(beta2,rsq23);
1027 rinv3 = _mm_mul_ps(rinvsq23,rinv23);
1028 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1029 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1030 felec = _mm_mul_ps(qq23,felec);
1031 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1032 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv23,sh_ewald));
1033 velec = _mm_mul_ps(qq23,velec);
1035 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
1037 /* Update potential sum for this i atom from the interaction with this j atom. */
1038 velec = _mm_and_ps(velec,cutoff_mask);
1039 velec = _mm_andnot_ps(dummy_mask,velec);
1040 velecsum = _mm_add_ps(velecsum,velec);
1044 fscal = _mm_and_ps(fscal,cutoff_mask);
1046 fscal = _mm_andnot_ps(dummy_mask,fscal);
1048 /* Update vectorial force */
1049 fix2 = _mm_macc_ps(dx23,fscal,fix2);
1050 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
1051 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
1053 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
1054 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
1055 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
1059 /**************************
1060 * CALCULATE INTERACTIONS *
1061 **************************/
1063 if (gmx_mm_any_lt(rsq31,rcutoff2))
1066 r31 = _mm_mul_ps(rsq31,rinv31);
1067 r31 = _mm_andnot_ps(dummy_mask,r31);
1069 /* EWALD ELECTROSTATICS */
1071 /* Analytical PME correction */
1072 zeta2 = _mm_mul_ps(beta2,rsq31);
1073 rinv3 = _mm_mul_ps(rinvsq31,rinv31);
1074 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1075 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1076 felec = _mm_mul_ps(qq31,felec);
1077 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1078 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv31,sh_ewald));
1079 velec = _mm_mul_ps(qq31,velec);
1081 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
1083 /* Update potential sum for this i atom from the interaction with this j atom. */
1084 velec = _mm_and_ps(velec,cutoff_mask);
1085 velec = _mm_andnot_ps(dummy_mask,velec);
1086 velecsum = _mm_add_ps(velecsum,velec);
1090 fscal = _mm_and_ps(fscal,cutoff_mask);
1092 fscal = _mm_andnot_ps(dummy_mask,fscal);
1094 /* Update vectorial force */
1095 fix3 = _mm_macc_ps(dx31,fscal,fix3);
1096 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
1097 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
1099 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
1100 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
1101 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
1105 /**************************
1106 * CALCULATE INTERACTIONS *
1107 **************************/
1109 if (gmx_mm_any_lt(rsq32,rcutoff2))
1112 r32 = _mm_mul_ps(rsq32,rinv32);
1113 r32 = _mm_andnot_ps(dummy_mask,r32);
1115 /* EWALD ELECTROSTATICS */
1117 /* Analytical PME correction */
1118 zeta2 = _mm_mul_ps(beta2,rsq32);
1119 rinv3 = _mm_mul_ps(rinvsq32,rinv32);
1120 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1121 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1122 felec = _mm_mul_ps(qq32,felec);
1123 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1124 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv32,sh_ewald));
1125 velec = _mm_mul_ps(qq32,velec);
1127 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
1129 /* Update potential sum for this i atom from the interaction with this j atom. */
1130 velec = _mm_and_ps(velec,cutoff_mask);
1131 velec = _mm_andnot_ps(dummy_mask,velec);
1132 velecsum = _mm_add_ps(velecsum,velec);
1136 fscal = _mm_and_ps(fscal,cutoff_mask);
1138 fscal = _mm_andnot_ps(dummy_mask,fscal);
1140 /* Update vectorial force */
1141 fix3 = _mm_macc_ps(dx32,fscal,fix3);
1142 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
1143 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
1145 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
1146 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
1147 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
1151 /**************************
1152 * CALCULATE INTERACTIONS *
1153 **************************/
1155 if (gmx_mm_any_lt(rsq33,rcutoff2))
1158 r33 = _mm_mul_ps(rsq33,rinv33);
1159 r33 = _mm_andnot_ps(dummy_mask,r33);
1161 /* EWALD ELECTROSTATICS */
1163 /* Analytical PME correction */
1164 zeta2 = _mm_mul_ps(beta2,rsq33);
1165 rinv3 = _mm_mul_ps(rinvsq33,rinv33);
1166 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1167 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1168 felec = _mm_mul_ps(qq33,felec);
1169 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1170 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv33,sh_ewald));
1171 velec = _mm_mul_ps(qq33,velec);
1173 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
1175 /* Update potential sum for this i atom from the interaction with this j atom. */
1176 velec = _mm_and_ps(velec,cutoff_mask);
1177 velec = _mm_andnot_ps(dummy_mask,velec);
1178 velecsum = _mm_add_ps(velecsum,velec);
1182 fscal = _mm_and_ps(fscal,cutoff_mask);
1184 fscal = _mm_andnot_ps(dummy_mask,fscal);
1186 /* Update vectorial force */
1187 fix3 = _mm_macc_ps(dx33,fscal,fix3);
1188 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
1189 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
1191 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
1192 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
1193 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
1197 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1198 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1199 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1200 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1202 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
1203 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1205 /* Inner loop uses 306 flops */
1208 /* End of innermost loop */
1210 gmx_mm_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1211 f+i_coord_offset+DIM,fshift+i_shift_offset);
1214 /* Update potential energies */
1215 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1217 /* Increment number of inner iterations */
1218 inneriter += j_index_end - j_index_start;
1220 /* Outer loop uses 19 flops */
1223 /* Increment number of outer iterations */
1226 /* Update outer/inner flops */
1228 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_VF,outeriter*19 + inneriter*306);
1231 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwNone_GeomW4W4_F_avx_128_fma_single
1232 * Electrostatics interaction: Ewald
1233 * VdW interaction: None
1234 * Geometry: Water4-Water4
1235 * Calculate force/pot: Force
1238 nb_kernel_ElecEwSh_VdwNone_GeomW4W4_F_avx_128_fma_single
1239 (t_nblist * gmx_restrict nlist,
1240 rvec * gmx_restrict xx,
1241 rvec * gmx_restrict ff,
1242 t_forcerec * gmx_restrict fr,
1243 t_mdatoms * gmx_restrict mdatoms,
1244 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1245 t_nrnb * gmx_restrict nrnb)
1247 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1248 * just 0 for non-waters.
1249 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
1250 * jnr indices corresponding to data put in the four positions in the SIMD register.
1252 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1253 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1254 int jnrA,jnrB,jnrC,jnrD;
1255 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1256 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1257 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1258 real rcutoff_scalar;
1259 real *shiftvec,*fshift,*x,*f;
1260 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1261 real scratch[4*DIM];
1262 __m128 fscal,rcutoff,rcutoff2,jidxall;
1264 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1266 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1268 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1269 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1270 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1271 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1272 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1273 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1274 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1275 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1276 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1277 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1278 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1279 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1280 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1281 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1282 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1283 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1284 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1287 __m128 ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1288 __m128 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
1290 __m128 dummy_mask,cutoff_mask;
1291 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1292 __m128 one = _mm_set1_ps(1.0);
1293 __m128 two = _mm_set1_ps(2.0);
1299 jindex = nlist->jindex;
1301 shiftidx = nlist->shift;
1303 shiftvec = fr->shift_vec[0];
1304 fshift = fr->fshift[0];
1305 facel = _mm_set1_ps(fr->epsfac);
1306 charge = mdatoms->chargeA;
1308 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
1309 beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
1310 beta2 = _mm_mul_ps(beta,beta);
1311 beta3 = _mm_mul_ps(beta,beta2);
1312 ewtab = fr->ic->tabq_coul_F;
1313 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
1314 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
1316 /* Setup water-specific parameters */
1317 inr = nlist->iinr[0];
1318 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1319 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1320 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1322 jq1 = _mm_set1_ps(charge[inr+1]);
1323 jq2 = _mm_set1_ps(charge[inr+2]);
1324 jq3 = _mm_set1_ps(charge[inr+3]);
1325 qq11 = _mm_mul_ps(iq1,jq1);
1326 qq12 = _mm_mul_ps(iq1,jq2);
1327 qq13 = _mm_mul_ps(iq1,jq3);
1328 qq21 = _mm_mul_ps(iq2,jq1);
1329 qq22 = _mm_mul_ps(iq2,jq2);
1330 qq23 = _mm_mul_ps(iq2,jq3);
1331 qq31 = _mm_mul_ps(iq3,jq1);
1332 qq32 = _mm_mul_ps(iq3,jq2);
1333 qq33 = _mm_mul_ps(iq3,jq3);
1335 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1336 rcutoff_scalar = fr->rcoulomb;
1337 rcutoff = _mm_set1_ps(rcutoff_scalar);
1338 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
1340 /* Avoid stupid compiler warnings */
1341 jnrA = jnrB = jnrC = jnrD = 0;
1342 j_coord_offsetA = 0;
1343 j_coord_offsetB = 0;
1344 j_coord_offsetC = 0;
1345 j_coord_offsetD = 0;
1350 for(iidx=0;iidx<4*DIM;iidx++)
1352 scratch[iidx] = 0.0;
1355 /* Start outer loop over neighborlists */
1356 for(iidx=0; iidx<nri; iidx++)
1358 /* Load shift vector for this list */
1359 i_shift_offset = DIM*shiftidx[iidx];
1361 /* Load limits for loop over neighbors */
1362 j_index_start = jindex[iidx];
1363 j_index_end = jindex[iidx+1];
1365 /* Get outer coordinate index */
1367 i_coord_offset = DIM*inr;
1369 /* Load i particle coords and add shift vector */
1370 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
1371 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1373 fix1 = _mm_setzero_ps();
1374 fiy1 = _mm_setzero_ps();
1375 fiz1 = _mm_setzero_ps();
1376 fix2 = _mm_setzero_ps();
1377 fiy2 = _mm_setzero_ps();
1378 fiz2 = _mm_setzero_ps();
1379 fix3 = _mm_setzero_ps();
1380 fiy3 = _mm_setzero_ps();
1381 fiz3 = _mm_setzero_ps();
1383 /* Start inner kernel loop */
1384 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1387 /* Get j neighbor index, and coordinate index */
1389 jnrB = jjnr[jidx+1];
1390 jnrC = jjnr[jidx+2];
1391 jnrD = jjnr[jidx+3];
1392 j_coord_offsetA = DIM*jnrA;
1393 j_coord_offsetB = DIM*jnrB;
1394 j_coord_offsetC = DIM*jnrC;
1395 j_coord_offsetD = DIM*jnrD;
1397 /* load j atom coordinates */
1398 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
1399 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
1400 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1402 /* Calculate displacement vector */
1403 dx11 = _mm_sub_ps(ix1,jx1);
1404 dy11 = _mm_sub_ps(iy1,jy1);
1405 dz11 = _mm_sub_ps(iz1,jz1);
1406 dx12 = _mm_sub_ps(ix1,jx2);
1407 dy12 = _mm_sub_ps(iy1,jy2);
1408 dz12 = _mm_sub_ps(iz1,jz2);
1409 dx13 = _mm_sub_ps(ix1,jx3);
1410 dy13 = _mm_sub_ps(iy1,jy3);
1411 dz13 = _mm_sub_ps(iz1,jz3);
1412 dx21 = _mm_sub_ps(ix2,jx1);
1413 dy21 = _mm_sub_ps(iy2,jy1);
1414 dz21 = _mm_sub_ps(iz2,jz1);
1415 dx22 = _mm_sub_ps(ix2,jx2);
1416 dy22 = _mm_sub_ps(iy2,jy2);
1417 dz22 = _mm_sub_ps(iz2,jz2);
1418 dx23 = _mm_sub_ps(ix2,jx3);
1419 dy23 = _mm_sub_ps(iy2,jy3);
1420 dz23 = _mm_sub_ps(iz2,jz3);
1421 dx31 = _mm_sub_ps(ix3,jx1);
1422 dy31 = _mm_sub_ps(iy3,jy1);
1423 dz31 = _mm_sub_ps(iz3,jz1);
1424 dx32 = _mm_sub_ps(ix3,jx2);
1425 dy32 = _mm_sub_ps(iy3,jy2);
1426 dz32 = _mm_sub_ps(iz3,jz2);
1427 dx33 = _mm_sub_ps(ix3,jx3);
1428 dy33 = _mm_sub_ps(iy3,jy3);
1429 dz33 = _mm_sub_ps(iz3,jz3);
1431 /* Calculate squared distance and things based on it */
1432 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1433 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1434 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1435 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1436 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1437 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1438 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1439 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1440 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1442 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1443 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1444 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1445 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1446 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1447 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1448 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1449 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1450 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1452 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1453 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1454 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1455 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1456 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1457 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1458 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1459 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1460 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1462 fjx1 = _mm_setzero_ps();
1463 fjy1 = _mm_setzero_ps();
1464 fjz1 = _mm_setzero_ps();
1465 fjx2 = _mm_setzero_ps();
1466 fjy2 = _mm_setzero_ps();
1467 fjz2 = _mm_setzero_ps();
1468 fjx3 = _mm_setzero_ps();
1469 fjy3 = _mm_setzero_ps();
1470 fjz3 = _mm_setzero_ps();
1472 /**************************
1473 * CALCULATE INTERACTIONS *
1474 **************************/
1476 if (gmx_mm_any_lt(rsq11,rcutoff2))
1479 r11 = _mm_mul_ps(rsq11,rinv11);
1481 /* EWALD ELECTROSTATICS */
1483 /* Analytical PME correction */
1484 zeta2 = _mm_mul_ps(beta2,rsq11);
1485 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
1486 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1487 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1488 felec = _mm_mul_ps(qq11,felec);
1490 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
1494 fscal = _mm_and_ps(fscal,cutoff_mask);
1496 /* Update vectorial force */
1497 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1498 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1499 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1501 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1502 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1503 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1507 /**************************
1508 * CALCULATE INTERACTIONS *
1509 **************************/
1511 if (gmx_mm_any_lt(rsq12,rcutoff2))
1514 r12 = _mm_mul_ps(rsq12,rinv12);
1516 /* EWALD ELECTROSTATICS */
1518 /* Analytical PME correction */
1519 zeta2 = _mm_mul_ps(beta2,rsq12);
1520 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
1521 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1522 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1523 felec = _mm_mul_ps(qq12,felec);
1525 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
1529 fscal = _mm_and_ps(fscal,cutoff_mask);
1531 /* Update vectorial force */
1532 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1533 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1534 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1536 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1537 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1538 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1542 /**************************
1543 * CALCULATE INTERACTIONS *
1544 **************************/
1546 if (gmx_mm_any_lt(rsq13,rcutoff2))
1549 r13 = _mm_mul_ps(rsq13,rinv13);
1551 /* EWALD ELECTROSTATICS */
1553 /* Analytical PME correction */
1554 zeta2 = _mm_mul_ps(beta2,rsq13);
1555 rinv3 = _mm_mul_ps(rinvsq13,rinv13);
1556 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1557 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1558 felec = _mm_mul_ps(qq13,felec);
1560 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
1564 fscal = _mm_and_ps(fscal,cutoff_mask);
1566 /* Update vectorial force */
1567 fix1 = _mm_macc_ps(dx13,fscal,fix1);
1568 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
1569 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
1571 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
1572 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
1573 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
1577 /**************************
1578 * CALCULATE INTERACTIONS *
1579 **************************/
1581 if (gmx_mm_any_lt(rsq21,rcutoff2))
1584 r21 = _mm_mul_ps(rsq21,rinv21);
1586 /* EWALD ELECTROSTATICS */
1588 /* Analytical PME correction */
1589 zeta2 = _mm_mul_ps(beta2,rsq21);
1590 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
1591 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1592 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1593 felec = _mm_mul_ps(qq21,felec);
1595 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
1599 fscal = _mm_and_ps(fscal,cutoff_mask);
1601 /* Update vectorial force */
1602 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1603 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1604 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1606 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1607 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1608 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1612 /**************************
1613 * CALCULATE INTERACTIONS *
1614 **************************/
1616 if (gmx_mm_any_lt(rsq22,rcutoff2))
1619 r22 = _mm_mul_ps(rsq22,rinv22);
1621 /* EWALD ELECTROSTATICS */
1623 /* Analytical PME correction */
1624 zeta2 = _mm_mul_ps(beta2,rsq22);
1625 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
1626 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1627 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1628 felec = _mm_mul_ps(qq22,felec);
1630 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
1634 fscal = _mm_and_ps(fscal,cutoff_mask);
1636 /* Update vectorial force */
1637 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1638 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1639 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1641 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1642 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1643 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1647 /**************************
1648 * CALCULATE INTERACTIONS *
1649 **************************/
1651 if (gmx_mm_any_lt(rsq23,rcutoff2))
1654 r23 = _mm_mul_ps(rsq23,rinv23);
1656 /* EWALD ELECTROSTATICS */
1658 /* Analytical PME correction */
1659 zeta2 = _mm_mul_ps(beta2,rsq23);
1660 rinv3 = _mm_mul_ps(rinvsq23,rinv23);
1661 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1662 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1663 felec = _mm_mul_ps(qq23,felec);
1665 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
1669 fscal = _mm_and_ps(fscal,cutoff_mask);
1671 /* Update vectorial force */
1672 fix2 = _mm_macc_ps(dx23,fscal,fix2);
1673 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
1674 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
1676 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
1677 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
1678 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
1682 /**************************
1683 * CALCULATE INTERACTIONS *
1684 **************************/
1686 if (gmx_mm_any_lt(rsq31,rcutoff2))
1689 r31 = _mm_mul_ps(rsq31,rinv31);
1691 /* EWALD ELECTROSTATICS */
1693 /* Analytical PME correction */
1694 zeta2 = _mm_mul_ps(beta2,rsq31);
1695 rinv3 = _mm_mul_ps(rinvsq31,rinv31);
1696 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1697 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1698 felec = _mm_mul_ps(qq31,felec);
1700 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
1704 fscal = _mm_and_ps(fscal,cutoff_mask);
1706 /* Update vectorial force */
1707 fix3 = _mm_macc_ps(dx31,fscal,fix3);
1708 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
1709 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
1711 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
1712 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
1713 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
1717 /**************************
1718 * CALCULATE INTERACTIONS *
1719 **************************/
1721 if (gmx_mm_any_lt(rsq32,rcutoff2))
1724 r32 = _mm_mul_ps(rsq32,rinv32);
1726 /* EWALD ELECTROSTATICS */
1728 /* Analytical PME correction */
1729 zeta2 = _mm_mul_ps(beta2,rsq32);
1730 rinv3 = _mm_mul_ps(rinvsq32,rinv32);
1731 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1732 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1733 felec = _mm_mul_ps(qq32,felec);
1735 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
1739 fscal = _mm_and_ps(fscal,cutoff_mask);
1741 /* Update vectorial force */
1742 fix3 = _mm_macc_ps(dx32,fscal,fix3);
1743 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
1744 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
1746 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
1747 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
1748 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
1752 /**************************
1753 * CALCULATE INTERACTIONS *
1754 **************************/
1756 if (gmx_mm_any_lt(rsq33,rcutoff2))
1759 r33 = _mm_mul_ps(rsq33,rinv33);
1761 /* EWALD ELECTROSTATICS */
1763 /* Analytical PME correction */
1764 zeta2 = _mm_mul_ps(beta2,rsq33);
1765 rinv3 = _mm_mul_ps(rinvsq33,rinv33);
1766 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1767 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1768 felec = _mm_mul_ps(qq33,felec);
1770 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
1774 fscal = _mm_and_ps(fscal,cutoff_mask);
1776 /* Update vectorial force */
1777 fix3 = _mm_macc_ps(dx33,fscal,fix3);
1778 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
1779 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
1781 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
1782 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
1783 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
1787 fjptrA = f+j_coord_offsetA;
1788 fjptrB = f+j_coord_offsetB;
1789 fjptrC = f+j_coord_offsetC;
1790 fjptrD = f+j_coord_offsetD;
1792 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
1793 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1795 /* Inner loop uses 279 flops */
1798 if(jidx<j_index_end)
1801 /* Get j neighbor index, and coordinate index */
1802 jnrlistA = jjnr[jidx];
1803 jnrlistB = jjnr[jidx+1];
1804 jnrlistC = jjnr[jidx+2];
1805 jnrlistD = jjnr[jidx+3];
1806 /* Sign of each element will be negative for non-real atoms.
1807 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1808 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1810 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1811 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1812 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1813 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1814 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1815 j_coord_offsetA = DIM*jnrA;
1816 j_coord_offsetB = DIM*jnrB;
1817 j_coord_offsetC = DIM*jnrC;
1818 j_coord_offsetD = DIM*jnrD;
1820 /* load j atom coordinates */
1821 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
1822 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
1823 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1825 /* Calculate displacement vector */
1826 dx11 = _mm_sub_ps(ix1,jx1);
1827 dy11 = _mm_sub_ps(iy1,jy1);
1828 dz11 = _mm_sub_ps(iz1,jz1);
1829 dx12 = _mm_sub_ps(ix1,jx2);
1830 dy12 = _mm_sub_ps(iy1,jy2);
1831 dz12 = _mm_sub_ps(iz1,jz2);
1832 dx13 = _mm_sub_ps(ix1,jx3);
1833 dy13 = _mm_sub_ps(iy1,jy3);
1834 dz13 = _mm_sub_ps(iz1,jz3);
1835 dx21 = _mm_sub_ps(ix2,jx1);
1836 dy21 = _mm_sub_ps(iy2,jy1);
1837 dz21 = _mm_sub_ps(iz2,jz1);
1838 dx22 = _mm_sub_ps(ix2,jx2);
1839 dy22 = _mm_sub_ps(iy2,jy2);
1840 dz22 = _mm_sub_ps(iz2,jz2);
1841 dx23 = _mm_sub_ps(ix2,jx3);
1842 dy23 = _mm_sub_ps(iy2,jy3);
1843 dz23 = _mm_sub_ps(iz2,jz3);
1844 dx31 = _mm_sub_ps(ix3,jx1);
1845 dy31 = _mm_sub_ps(iy3,jy1);
1846 dz31 = _mm_sub_ps(iz3,jz1);
1847 dx32 = _mm_sub_ps(ix3,jx2);
1848 dy32 = _mm_sub_ps(iy3,jy2);
1849 dz32 = _mm_sub_ps(iz3,jz2);
1850 dx33 = _mm_sub_ps(ix3,jx3);
1851 dy33 = _mm_sub_ps(iy3,jy3);
1852 dz33 = _mm_sub_ps(iz3,jz3);
1854 /* Calculate squared distance and things based on it */
1855 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1856 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1857 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1858 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1859 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1860 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1861 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1862 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1863 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1865 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1866 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1867 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1868 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1869 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1870 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1871 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1872 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1873 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1875 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1876 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1877 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1878 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1879 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1880 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1881 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1882 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1883 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1885 fjx1 = _mm_setzero_ps();
1886 fjy1 = _mm_setzero_ps();
1887 fjz1 = _mm_setzero_ps();
1888 fjx2 = _mm_setzero_ps();
1889 fjy2 = _mm_setzero_ps();
1890 fjz2 = _mm_setzero_ps();
1891 fjx3 = _mm_setzero_ps();
1892 fjy3 = _mm_setzero_ps();
1893 fjz3 = _mm_setzero_ps();
1895 /**************************
1896 * CALCULATE INTERACTIONS *
1897 **************************/
1899 if (gmx_mm_any_lt(rsq11,rcutoff2))
1902 r11 = _mm_mul_ps(rsq11,rinv11);
1903 r11 = _mm_andnot_ps(dummy_mask,r11);
1905 /* EWALD ELECTROSTATICS */
1907 /* Analytical PME correction */
1908 zeta2 = _mm_mul_ps(beta2,rsq11);
1909 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
1910 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1911 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1912 felec = _mm_mul_ps(qq11,felec);
1914 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
1918 fscal = _mm_and_ps(fscal,cutoff_mask);
1920 fscal = _mm_andnot_ps(dummy_mask,fscal);
1922 /* Update vectorial force */
1923 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1924 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1925 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1927 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1928 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1929 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1933 /**************************
1934 * CALCULATE INTERACTIONS *
1935 **************************/
1937 if (gmx_mm_any_lt(rsq12,rcutoff2))
1940 r12 = _mm_mul_ps(rsq12,rinv12);
1941 r12 = _mm_andnot_ps(dummy_mask,r12);
1943 /* EWALD ELECTROSTATICS */
1945 /* Analytical PME correction */
1946 zeta2 = _mm_mul_ps(beta2,rsq12);
1947 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
1948 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1949 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1950 felec = _mm_mul_ps(qq12,felec);
1952 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
1956 fscal = _mm_and_ps(fscal,cutoff_mask);
1958 fscal = _mm_andnot_ps(dummy_mask,fscal);
1960 /* Update vectorial force */
1961 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1962 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1963 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1965 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1966 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1967 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1971 /**************************
1972 * CALCULATE INTERACTIONS *
1973 **************************/
1975 if (gmx_mm_any_lt(rsq13,rcutoff2))
1978 r13 = _mm_mul_ps(rsq13,rinv13);
1979 r13 = _mm_andnot_ps(dummy_mask,r13);
1981 /* EWALD ELECTROSTATICS */
1983 /* Analytical PME correction */
1984 zeta2 = _mm_mul_ps(beta2,rsq13);
1985 rinv3 = _mm_mul_ps(rinvsq13,rinv13);
1986 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1987 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1988 felec = _mm_mul_ps(qq13,felec);
1990 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
1994 fscal = _mm_and_ps(fscal,cutoff_mask);
1996 fscal = _mm_andnot_ps(dummy_mask,fscal);
1998 /* Update vectorial force */
1999 fix1 = _mm_macc_ps(dx13,fscal,fix1);
2000 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
2001 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
2003 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
2004 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
2005 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
2009 /**************************
2010 * CALCULATE INTERACTIONS *
2011 **************************/
2013 if (gmx_mm_any_lt(rsq21,rcutoff2))
2016 r21 = _mm_mul_ps(rsq21,rinv21);
2017 r21 = _mm_andnot_ps(dummy_mask,r21);
2019 /* EWALD ELECTROSTATICS */
2021 /* Analytical PME correction */
2022 zeta2 = _mm_mul_ps(beta2,rsq21);
2023 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
2024 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2025 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2026 felec = _mm_mul_ps(qq21,felec);
2028 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
2032 fscal = _mm_and_ps(fscal,cutoff_mask);
2034 fscal = _mm_andnot_ps(dummy_mask,fscal);
2036 /* Update vectorial force */
2037 fix2 = _mm_macc_ps(dx21,fscal,fix2);
2038 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
2039 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
2041 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
2042 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
2043 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
2047 /**************************
2048 * CALCULATE INTERACTIONS *
2049 **************************/
2051 if (gmx_mm_any_lt(rsq22,rcutoff2))
2054 r22 = _mm_mul_ps(rsq22,rinv22);
2055 r22 = _mm_andnot_ps(dummy_mask,r22);
2057 /* EWALD ELECTROSTATICS */
2059 /* Analytical PME correction */
2060 zeta2 = _mm_mul_ps(beta2,rsq22);
2061 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
2062 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2063 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2064 felec = _mm_mul_ps(qq22,felec);
2066 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
2070 fscal = _mm_and_ps(fscal,cutoff_mask);
2072 fscal = _mm_andnot_ps(dummy_mask,fscal);
2074 /* Update vectorial force */
2075 fix2 = _mm_macc_ps(dx22,fscal,fix2);
2076 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
2077 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
2079 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
2080 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
2081 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
2085 /**************************
2086 * CALCULATE INTERACTIONS *
2087 **************************/
2089 if (gmx_mm_any_lt(rsq23,rcutoff2))
2092 r23 = _mm_mul_ps(rsq23,rinv23);
2093 r23 = _mm_andnot_ps(dummy_mask,r23);
2095 /* EWALD ELECTROSTATICS */
2097 /* Analytical PME correction */
2098 zeta2 = _mm_mul_ps(beta2,rsq23);
2099 rinv3 = _mm_mul_ps(rinvsq23,rinv23);
2100 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2101 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2102 felec = _mm_mul_ps(qq23,felec);
2104 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
2108 fscal = _mm_and_ps(fscal,cutoff_mask);
2110 fscal = _mm_andnot_ps(dummy_mask,fscal);
2112 /* Update vectorial force */
2113 fix2 = _mm_macc_ps(dx23,fscal,fix2);
2114 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
2115 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
2117 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
2118 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
2119 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
2123 /**************************
2124 * CALCULATE INTERACTIONS *
2125 **************************/
2127 if (gmx_mm_any_lt(rsq31,rcutoff2))
2130 r31 = _mm_mul_ps(rsq31,rinv31);
2131 r31 = _mm_andnot_ps(dummy_mask,r31);
2133 /* EWALD ELECTROSTATICS */
2135 /* Analytical PME correction */
2136 zeta2 = _mm_mul_ps(beta2,rsq31);
2137 rinv3 = _mm_mul_ps(rinvsq31,rinv31);
2138 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2139 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2140 felec = _mm_mul_ps(qq31,felec);
2142 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
2146 fscal = _mm_and_ps(fscal,cutoff_mask);
2148 fscal = _mm_andnot_ps(dummy_mask,fscal);
2150 /* Update vectorial force */
2151 fix3 = _mm_macc_ps(dx31,fscal,fix3);
2152 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
2153 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
2155 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
2156 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
2157 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
2161 /**************************
2162 * CALCULATE INTERACTIONS *
2163 **************************/
2165 if (gmx_mm_any_lt(rsq32,rcutoff2))
2168 r32 = _mm_mul_ps(rsq32,rinv32);
2169 r32 = _mm_andnot_ps(dummy_mask,r32);
2171 /* EWALD ELECTROSTATICS */
2173 /* Analytical PME correction */
2174 zeta2 = _mm_mul_ps(beta2,rsq32);
2175 rinv3 = _mm_mul_ps(rinvsq32,rinv32);
2176 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2177 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2178 felec = _mm_mul_ps(qq32,felec);
2180 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
2184 fscal = _mm_and_ps(fscal,cutoff_mask);
2186 fscal = _mm_andnot_ps(dummy_mask,fscal);
2188 /* Update vectorial force */
2189 fix3 = _mm_macc_ps(dx32,fscal,fix3);
2190 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
2191 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
2193 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
2194 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
2195 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
2199 /**************************
2200 * CALCULATE INTERACTIONS *
2201 **************************/
2203 if (gmx_mm_any_lt(rsq33,rcutoff2))
2206 r33 = _mm_mul_ps(rsq33,rinv33);
2207 r33 = _mm_andnot_ps(dummy_mask,r33);
2209 /* EWALD ELECTROSTATICS */
2211 /* Analytical PME correction */
2212 zeta2 = _mm_mul_ps(beta2,rsq33);
2213 rinv3 = _mm_mul_ps(rinvsq33,rinv33);
2214 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2215 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2216 felec = _mm_mul_ps(qq33,felec);
2218 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
2222 fscal = _mm_and_ps(fscal,cutoff_mask);
2224 fscal = _mm_andnot_ps(dummy_mask,fscal);
2226 /* Update vectorial force */
2227 fix3 = _mm_macc_ps(dx33,fscal,fix3);
2228 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
2229 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
2231 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
2232 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
2233 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
2237 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2238 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2239 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2240 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2242 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
2243 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2245 /* Inner loop uses 288 flops */
2248 /* End of innermost loop */
2250 gmx_mm_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2251 f+i_coord_offset+DIM,fshift+i_shift_offset);
2253 /* Increment number of inner iterations */
2254 inneriter += j_index_end - j_index_start;
2256 /* Outer loop uses 18 flops */
2259 /* Increment number of outer iterations */
2262 /* Update outer/inner flops */
2264 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_F,outeriter*18 + inneriter*288);