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36 * Note: this file was generated by the GROMACS sse4_1_single kernel generator.
42 #include "../nb_kernel.h"
43 #include "types/simple.h"
44 #include "gromacs/math/vec.h"
47 #include "gromacs/simd/math_x86_sse4_1_single.h"
48 #include "kernelutil_x86_sse4_1_single.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwNone_GeomW3W3_VF_sse4_1_single
52 * Electrostatics interaction: ReactionField
53 * VdW interaction: None
54 * Geometry: Water3-Water3
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecRF_VdwNone_GeomW3W3_VF_sse4_1_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 refer to j loop unrolling done with SSE, e.g. for the four 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 jnrlistA,jnrlistB,jnrlistC,jnrlistD;
76 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
77 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
79 real *shiftvec,*fshift,*x,*f;
80 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
82 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
84 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
86 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
88 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
89 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
90 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
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 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
96 __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
97 __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
98 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
99 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
100 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
101 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
102 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
103 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
104 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
106 __m128 dummy_mask,cutoff_mask;
107 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
108 __m128 one = _mm_set1_ps(1.0);
109 __m128 two = _mm_set1_ps(2.0);
115 jindex = nlist->jindex;
117 shiftidx = nlist->shift;
119 shiftvec = fr->shift_vec[0];
120 fshift = fr->fshift[0];
121 facel = _mm_set1_ps(fr->epsfac);
122 charge = mdatoms->chargeA;
123 krf = _mm_set1_ps(fr->ic->k_rf);
124 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
125 crf = _mm_set1_ps(fr->ic->c_rf);
127 /* Setup water-specific parameters */
128 inr = nlist->iinr[0];
129 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
130 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
131 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
133 jq0 = _mm_set1_ps(charge[inr+0]);
134 jq1 = _mm_set1_ps(charge[inr+1]);
135 jq2 = _mm_set1_ps(charge[inr+2]);
136 qq00 = _mm_mul_ps(iq0,jq0);
137 qq01 = _mm_mul_ps(iq0,jq1);
138 qq02 = _mm_mul_ps(iq0,jq2);
139 qq10 = _mm_mul_ps(iq1,jq0);
140 qq11 = _mm_mul_ps(iq1,jq1);
141 qq12 = _mm_mul_ps(iq1,jq2);
142 qq20 = _mm_mul_ps(iq2,jq0);
143 qq21 = _mm_mul_ps(iq2,jq1);
144 qq22 = _mm_mul_ps(iq2,jq2);
146 /* Avoid stupid compiler warnings */
147 jnrA = jnrB = jnrC = jnrD = 0;
156 for(iidx=0;iidx<4*DIM;iidx++)
161 /* Start outer loop over neighborlists */
162 for(iidx=0; iidx<nri; iidx++)
164 /* Load shift vector for this list */
165 i_shift_offset = DIM*shiftidx[iidx];
167 /* Load limits for loop over neighbors */
168 j_index_start = jindex[iidx];
169 j_index_end = jindex[iidx+1];
171 /* Get outer coordinate index */
173 i_coord_offset = DIM*inr;
175 /* Load i particle coords and add shift vector */
176 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
177 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
179 fix0 = _mm_setzero_ps();
180 fiy0 = _mm_setzero_ps();
181 fiz0 = _mm_setzero_ps();
182 fix1 = _mm_setzero_ps();
183 fiy1 = _mm_setzero_ps();
184 fiz1 = _mm_setzero_ps();
185 fix2 = _mm_setzero_ps();
186 fiy2 = _mm_setzero_ps();
187 fiz2 = _mm_setzero_ps();
189 /* Reset potential sums */
190 velecsum = _mm_setzero_ps();
192 /* Start inner kernel loop */
193 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
196 /* Get j neighbor index, and coordinate index */
201 j_coord_offsetA = DIM*jnrA;
202 j_coord_offsetB = DIM*jnrB;
203 j_coord_offsetC = DIM*jnrC;
204 j_coord_offsetD = DIM*jnrD;
206 /* load j atom coordinates */
207 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
208 x+j_coord_offsetC,x+j_coord_offsetD,
209 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
211 /* Calculate displacement vector */
212 dx00 = _mm_sub_ps(ix0,jx0);
213 dy00 = _mm_sub_ps(iy0,jy0);
214 dz00 = _mm_sub_ps(iz0,jz0);
215 dx01 = _mm_sub_ps(ix0,jx1);
216 dy01 = _mm_sub_ps(iy0,jy1);
217 dz01 = _mm_sub_ps(iz0,jz1);
218 dx02 = _mm_sub_ps(ix0,jx2);
219 dy02 = _mm_sub_ps(iy0,jy2);
220 dz02 = _mm_sub_ps(iz0,jz2);
221 dx10 = _mm_sub_ps(ix1,jx0);
222 dy10 = _mm_sub_ps(iy1,jy0);
223 dz10 = _mm_sub_ps(iz1,jz0);
224 dx11 = _mm_sub_ps(ix1,jx1);
225 dy11 = _mm_sub_ps(iy1,jy1);
226 dz11 = _mm_sub_ps(iz1,jz1);
227 dx12 = _mm_sub_ps(ix1,jx2);
228 dy12 = _mm_sub_ps(iy1,jy2);
229 dz12 = _mm_sub_ps(iz1,jz2);
230 dx20 = _mm_sub_ps(ix2,jx0);
231 dy20 = _mm_sub_ps(iy2,jy0);
232 dz20 = _mm_sub_ps(iz2,jz0);
233 dx21 = _mm_sub_ps(ix2,jx1);
234 dy21 = _mm_sub_ps(iy2,jy1);
235 dz21 = _mm_sub_ps(iz2,jz1);
236 dx22 = _mm_sub_ps(ix2,jx2);
237 dy22 = _mm_sub_ps(iy2,jy2);
238 dz22 = _mm_sub_ps(iz2,jz2);
240 /* Calculate squared distance and things based on it */
241 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
242 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
243 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
244 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
245 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
246 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
247 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
248 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
249 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
251 rinv00 = gmx_mm_invsqrt_ps(rsq00);
252 rinv01 = gmx_mm_invsqrt_ps(rsq01);
253 rinv02 = gmx_mm_invsqrt_ps(rsq02);
254 rinv10 = gmx_mm_invsqrt_ps(rsq10);
255 rinv11 = gmx_mm_invsqrt_ps(rsq11);
256 rinv12 = gmx_mm_invsqrt_ps(rsq12);
257 rinv20 = gmx_mm_invsqrt_ps(rsq20);
258 rinv21 = gmx_mm_invsqrt_ps(rsq21);
259 rinv22 = gmx_mm_invsqrt_ps(rsq22);
261 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
262 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
263 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
264 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
265 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
266 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
267 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
268 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
269 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
271 fjx0 = _mm_setzero_ps();
272 fjy0 = _mm_setzero_ps();
273 fjz0 = _mm_setzero_ps();
274 fjx1 = _mm_setzero_ps();
275 fjy1 = _mm_setzero_ps();
276 fjz1 = _mm_setzero_ps();
277 fjx2 = _mm_setzero_ps();
278 fjy2 = _mm_setzero_ps();
279 fjz2 = _mm_setzero_ps();
281 /**************************
282 * CALCULATE INTERACTIONS *
283 **************************/
285 /* REACTION-FIELD ELECTROSTATICS */
286 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
287 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
289 /* Update potential sum for this i atom from the interaction with this j atom. */
290 velecsum = _mm_add_ps(velecsum,velec);
294 /* Calculate temporary vectorial force */
295 tx = _mm_mul_ps(fscal,dx00);
296 ty = _mm_mul_ps(fscal,dy00);
297 tz = _mm_mul_ps(fscal,dz00);
299 /* Update vectorial force */
300 fix0 = _mm_add_ps(fix0,tx);
301 fiy0 = _mm_add_ps(fiy0,ty);
302 fiz0 = _mm_add_ps(fiz0,tz);
304 fjx0 = _mm_add_ps(fjx0,tx);
305 fjy0 = _mm_add_ps(fjy0,ty);
306 fjz0 = _mm_add_ps(fjz0,tz);
308 /**************************
309 * CALCULATE INTERACTIONS *
310 **************************/
312 /* REACTION-FIELD ELECTROSTATICS */
313 velec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_add_ps(rinv01,_mm_mul_ps(krf,rsq01)),crf));
314 felec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_mul_ps(rinv01,rinvsq01),krf2));
316 /* Update potential sum for this i atom from the interaction with this j atom. */
317 velecsum = _mm_add_ps(velecsum,velec);
321 /* Calculate temporary vectorial force */
322 tx = _mm_mul_ps(fscal,dx01);
323 ty = _mm_mul_ps(fscal,dy01);
324 tz = _mm_mul_ps(fscal,dz01);
326 /* Update vectorial force */
327 fix0 = _mm_add_ps(fix0,tx);
328 fiy0 = _mm_add_ps(fiy0,ty);
329 fiz0 = _mm_add_ps(fiz0,tz);
331 fjx1 = _mm_add_ps(fjx1,tx);
332 fjy1 = _mm_add_ps(fjy1,ty);
333 fjz1 = _mm_add_ps(fjz1,tz);
335 /**************************
336 * CALCULATE INTERACTIONS *
337 **************************/
339 /* REACTION-FIELD ELECTROSTATICS */
340 velec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_add_ps(rinv02,_mm_mul_ps(krf,rsq02)),crf));
341 felec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_mul_ps(rinv02,rinvsq02),krf2));
343 /* Update potential sum for this i atom from the interaction with this j atom. */
344 velecsum = _mm_add_ps(velecsum,velec);
348 /* Calculate temporary vectorial force */
349 tx = _mm_mul_ps(fscal,dx02);
350 ty = _mm_mul_ps(fscal,dy02);
351 tz = _mm_mul_ps(fscal,dz02);
353 /* Update vectorial force */
354 fix0 = _mm_add_ps(fix0,tx);
355 fiy0 = _mm_add_ps(fiy0,ty);
356 fiz0 = _mm_add_ps(fiz0,tz);
358 fjx2 = _mm_add_ps(fjx2,tx);
359 fjy2 = _mm_add_ps(fjy2,ty);
360 fjz2 = _mm_add_ps(fjz2,tz);
362 /**************************
363 * CALCULATE INTERACTIONS *
364 **************************/
366 /* REACTION-FIELD ELECTROSTATICS */
367 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
368 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
370 /* Update potential sum for this i atom from the interaction with this j atom. */
371 velecsum = _mm_add_ps(velecsum,velec);
375 /* Calculate temporary vectorial force */
376 tx = _mm_mul_ps(fscal,dx10);
377 ty = _mm_mul_ps(fscal,dy10);
378 tz = _mm_mul_ps(fscal,dz10);
380 /* Update vectorial force */
381 fix1 = _mm_add_ps(fix1,tx);
382 fiy1 = _mm_add_ps(fiy1,ty);
383 fiz1 = _mm_add_ps(fiz1,tz);
385 fjx0 = _mm_add_ps(fjx0,tx);
386 fjy0 = _mm_add_ps(fjy0,ty);
387 fjz0 = _mm_add_ps(fjz0,tz);
389 /**************************
390 * CALCULATE INTERACTIONS *
391 **************************/
393 /* REACTION-FIELD ELECTROSTATICS */
394 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_add_ps(rinv11,_mm_mul_ps(krf,rsq11)),crf));
395 felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
397 /* Update potential sum for this i atom from the interaction with this j atom. */
398 velecsum = _mm_add_ps(velecsum,velec);
402 /* Calculate temporary vectorial force */
403 tx = _mm_mul_ps(fscal,dx11);
404 ty = _mm_mul_ps(fscal,dy11);
405 tz = _mm_mul_ps(fscal,dz11);
407 /* Update vectorial force */
408 fix1 = _mm_add_ps(fix1,tx);
409 fiy1 = _mm_add_ps(fiy1,ty);
410 fiz1 = _mm_add_ps(fiz1,tz);
412 fjx1 = _mm_add_ps(fjx1,tx);
413 fjy1 = _mm_add_ps(fjy1,ty);
414 fjz1 = _mm_add_ps(fjz1,tz);
416 /**************************
417 * CALCULATE INTERACTIONS *
418 **************************/
420 /* REACTION-FIELD ELECTROSTATICS */
421 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_add_ps(rinv12,_mm_mul_ps(krf,rsq12)),crf));
422 felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
424 /* Update potential sum for this i atom from the interaction with this j atom. */
425 velecsum = _mm_add_ps(velecsum,velec);
429 /* Calculate temporary vectorial force */
430 tx = _mm_mul_ps(fscal,dx12);
431 ty = _mm_mul_ps(fscal,dy12);
432 tz = _mm_mul_ps(fscal,dz12);
434 /* Update vectorial force */
435 fix1 = _mm_add_ps(fix1,tx);
436 fiy1 = _mm_add_ps(fiy1,ty);
437 fiz1 = _mm_add_ps(fiz1,tz);
439 fjx2 = _mm_add_ps(fjx2,tx);
440 fjy2 = _mm_add_ps(fjy2,ty);
441 fjz2 = _mm_add_ps(fjz2,tz);
443 /**************************
444 * CALCULATE INTERACTIONS *
445 **************************/
447 /* REACTION-FIELD ELECTROSTATICS */
448 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
449 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
451 /* Update potential sum for this i atom from the interaction with this j atom. */
452 velecsum = _mm_add_ps(velecsum,velec);
456 /* Calculate temporary vectorial force */
457 tx = _mm_mul_ps(fscal,dx20);
458 ty = _mm_mul_ps(fscal,dy20);
459 tz = _mm_mul_ps(fscal,dz20);
461 /* Update vectorial force */
462 fix2 = _mm_add_ps(fix2,tx);
463 fiy2 = _mm_add_ps(fiy2,ty);
464 fiz2 = _mm_add_ps(fiz2,tz);
466 fjx0 = _mm_add_ps(fjx0,tx);
467 fjy0 = _mm_add_ps(fjy0,ty);
468 fjz0 = _mm_add_ps(fjz0,tz);
470 /**************************
471 * CALCULATE INTERACTIONS *
472 **************************/
474 /* REACTION-FIELD ELECTROSTATICS */
475 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_add_ps(rinv21,_mm_mul_ps(krf,rsq21)),crf));
476 felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
478 /* Update potential sum for this i atom from the interaction with this j atom. */
479 velecsum = _mm_add_ps(velecsum,velec);
483 /* Calculate temporary vectorial force */
484 tx = _mm_mul_ps(fscal,dx21);
485 ty = _mm_mul_ps(fscal,dy21);
486 tz = _mm_mul_ps(fscal,dz21);
488 /* Update vectorial force */
489 fix2 = _mm_add_ps(fix2,tx);
490 fiy2 = _mm_add_ps(fiy2,ty);
491 fiz2 = _mm_add_ps(fiz2,tz);
493 fjx1 = _mm_add_ps(fjx1,tx);
494 fjy1 = _mm_add_ps(fjy1,ty);
495 fjz1 = _mm_add_ps(fjz1,tz);
497 /**************************
498 * CALCULATE INTERACTIONS *
499 **************************/
501 /* REACTION-FIELD ELECTROSTATICS */
502 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_add_ps(rinv22,_mm_mul_ps(krf,rsq22)),crf));
503 felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
505 /* Update potential sum for this i atom from the interaction with this j atom. */
506 velecsum = _mm_add_ps(velecsum,velec);
510 /* Calculate temporary vectorial force */
511 tx = _mm_mul_ps(fscal,dx22);
512 ty = _mm_mul_ps(fscal,dy22);
513 tz = _mm_mul_ps(fscal,dz22);
515 /* Update vectorial force */
516 fix2 = _mm_add_ps(fix2,tx);
517 fiy2 = _mm_add_ps(fiy2,ty);
518 fiz2 = _mm_add_ps(fiz2,tz);
520 fjx2 = _mm_add_ps(fjx2,tx);
521 fjy2 = _mm_add_ps(fjy2,ty);
522 fjz2 = _mm_add_ps(fjz2,tz);
524 fjptrA = f+j_coord_offsetA;
525 fjptrB = f+j_coord_offsetB;
526 fjptrC = f+j_coord_offsetC;
527 fjptrD = f+j_coord_offsetD;
529 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
530 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
532 /* Inner loop uses 288 flops */
538 /* Get j neighbor index, and coordinate index */
539 jnrlistA = jjnr[jidx];
540 jnrlistB = jjnr[jidx+1];
541 jnrlistC = jjnr[jidx+2];
542 jnrlistD = jjnr[jidx+3];
543 /* Sign of each element will be negative for non-real atoms.
544 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
545 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
547 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
548 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
549 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
550 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
551 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
552 j_coord_offsetA = DIM*jnrA;
553 j_coord_offsetB = DIM*jnrB;
554 j_coord_offsetC = DIM*jnrC;
555 j_coord_offsetD = DIM*jnrD;
557 /* load j atom coordinates */
558 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
559 x+j_coord_offsetC,x+j_coord_offsetD,
560 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
562 /* Calculate displacement vector */
563 dx00 = _mm_sub_ps(ix0,jx0);
564 dy00 = _mm_sub_ps(iy0,jy0);
565 dz00 = _mm_sub_ps(iz0,jz0);
566 dx01 = _mm_sub_ps(ix0,jx1);
567 dy01 = _mm_sub_ps(iy0,jy1);
568 dz01 = _mm_sub_ps(iz0,jz1);
569 dx02 = _mm_sub_ps(ix0,jx2);
570 dy02 = _mm_sub_ps(iy0,jy2);
571 dz02 = _mm_sub_ps(iz0,jz2);
572 dx10 = _mm_sub_ps(ix1,jx0);
573 dy10 = _mm_sub_ps(iy1,jy0);
574 dz10 = _mm_sub_ps(iz1,jz0);
575 dx11 = _mm_sub_ps(ix1,jx1);
576 dy11 = _mm_sub_ps(iy1,jy1);
577 dz11 = _mm_sub_ps(iz1,jz1);
578 dx12 = _mm_sub_ps(ix1,jx2);
579 dy12 = _mm_sub_ps(iy1,jy2);
580 dz12 = _mm_sub_ps(iz1,jz2);
581 dx20 = _mm_sub_ps(ix2,jx0);
582 dy20 = _mm_sub_ps(iy2,jy0);
583 dz20 = _mm_sub_ps(iz2,jz0);
584 dx21 = _mm_sub_ps(ix2,jx1);
585 dy21 = _mm_sub_ps(iy2,jy1);
586 dz21 = _mm_sub_ps(iz2,jz1);
587 dx22 = _mm_sub_ps(ix2,jx2);
588 dy22 = _mm_sub_ps(iy2,jy2);
589 dz22 = _mm_sub_ps(iz2,jz2);
591 /* Calculate squared distance and things based on it */
592 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
593 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
594 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
595 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
596 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
597 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
598 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
599 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
600 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
602 rinv00 = gmx_mm_invsqrt_ps(rsq00);
603 rinv01 = gmx_mm_invsqrt_ps(rsq01);
604 rinv02 = gmx_mm_invsqrt_ps(rsq02);
605 rinv10 = gmx_mm_invsqrt_ps(rsq10);
606 rinv11 = gmx_mm_invsqrt_ps(rsq11);
607 rinv12 = gmx_mm_invsqrt_ps(rsq12);
608 rinv20 = gmx_mm_invsqrt_ps(rsq20);
609 rinv21 = gmx_mm_invsqrt_ps(rsq21);
610 rinv22 = gmx_mm_invsqrt_ps(rsq22);
612 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
613 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
614 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
615 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
616 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
617 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
618 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
619 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
620 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
622 fjx0 = _mm_setzero_ps();
623 fjy0 = _mm_setzero_ps();
624 fjz0 = _mm_setzero_ps();
625 fjx1 = _mm_setzero_ps();
626 fjy1 = _mm_setzero_ps();
627 fjz1 = _mm_setzero_ps();
628 fjx2 = _mm_setzero_ps();
629 fjy2 = _mm_setzero_ps();
630 fjz2 = _mm_setzero_ps();
632 /**************************
633 * CALCULATE INTERACTIONS *
634 **************************/
636 /* REACTION-FIELD ELECTROSTATICS */
637 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
638 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
640 /* Update potential sum for this i atom from the interaction with this j atom. */
641 velec = _mm_andnot_ps(dummy_mask,velec);
642 velecsum = _mm_add_ps(velecsum,velec);
646 fscal = _mm_andnot_ps(dummy_mask,fscal);
648 /* Calculate temporary vectorial force */
649 tx = _mm_mul_ps(fscal,dx00);
650 ty = _mm_mul_ps(fscal,dy00);
651 tz = _mm_mul_ps(fscal,dz00);
653 /* Update vectorial force */
654 fix0 = _mm_add_ps(fix0,tx);
655 fiy0 = _mm_add_ps(fiy0,ty);
656 fiz0 = _mm_add_ps(fiz0,tz);
658 fjx0 = _mm_add_ps(fjx0,tx);
659 fjy0 = _mm_add_ps(fjy0,ty);
660 fjz0 = _mm_add_ps(fjz0,tz);
662 /**************************
663 * CALCULATE INTERACTIONS *
664 **************************/
666 /* REACTION-FIELD ELECTROSTATICS */
667 velec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_add_ps(rinv01,_mm_mul_ps(krf,rsq01)),crf));
668 felec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_mul_ps(rinv01,rinvsq01),krf2));
670 /* Update potential sum for this i atom from the interaction with this j atom. */
671 velec = _mm_andnot_ps(dummy_mask,velec);
672 velecsum = _mm_add_ps(velecsum,velec);
676 fscal = _mm_andnot_ps(dummy_mask,fscal);
678 /* Calculate temporary vectorial force */
679 tx = _mm_mul_ps(fscal,dx01);
680 ty = _mm_mul_ps(fscal,dy01);
681 tz = _mm_mul_ps(fscal,dz01);
683 /* Update vectorial force */
684 fix0 = _mm_add_ps(fix0,tx);
685 fiy0 = _mm_add_ps(fiy0,ty);
686 fiz0 = _mm_add_ps(fiz0,tz);
688 fjx1 = _mm_add_ps(fjx1,tx);
689 fjy1 = _mm_add_ps(fjy1,ty);
690 fjz1 = _mm_add_ps(fjz1,tz);
692 /**************************
693 * CALCULATE INTERACTIONS *
694 **************************/
696 /* REACTION-FIELD ELECTROSTATICS */
697 velec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_add_ps(rinv02,_mm_mul_ps(krf,rsq02)),crf));
698 felec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_mul_ps(rinv02,rinvsq02),krf2));
700 /* Update potential sum for this i atom from the interaction with this j atom. */
701 velec = _mm_andnot_ps(dummy_mask,velec);
702 velecsum = _mm_add_ps(velecsum,velec);
706 fscal = _mm_andnot_ps(dummy_mask,fscal);
708 /* Calculate temporary vectorial force */
709 tx = _mm_mul_ps(fscal,dx02);
710 ty = _mm_mul_ps(fscal,dy02);
711 tz = _mm_mul_ps(fscal,dz02);
713 /* Update vectorial force */
714 fix0 = _mm_add_ps(fix0,tx);
715 fiy0 = _mm_add_ps(fiy0,ty);
716 fiz0 = _mm_add_ps(fiz0,tz);
718 fjx2 = _mm_add_ps(fjx2,tx);
719 fjy2 = _mm_add_ps(fjy2,ty);
720 fjz2 = _mm_add_ps(fjz2,tz);
722 /**************************
723 * CALCULATE INTERACTIONS *
724 **************************/
726 /* REACTION-FIELD ELECTROSTATICS */
727 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
728 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
730 /* Update potential sum for this i atom from the interaction with this j atom. */
731 velec = _mm_andnot_ps(dummy_mask,velec);
732 velecsum = _mm_add_ps(velecsum,velec);
736 fscal = _mm_andnot_ps(dummy_mask,fscal);
738 /* Calculate temporary vectorial force */
739 tx = _mm_mul_ps(fscal,dx10);
740 ty = _mm_mul_ps(fscal,dy10);
741 tz = _mm_mul_ps(fscal,dz10);
743 /* Update vectorial force */
744 fix1 = _mm_add_ps(fix1,tx);
745 fiy1 = _mm_add_ps(fiy1,ty);
746 fiz1 = _mm_add_ps(fiz1,tz);
748 fjx0 = _mm_add_ps(fjx0,tx);
749 fjy0 = _mm_add_ps(fjy0,ty);
750 fjz0 = _mm_add_ps(fjz0,tz);
752 /**************************
753 * CALCULATE INTERACTIONS *
754 **************************/
756 /* REACTION-FIELD ELECTROSTATICS */
757 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_add_ps(rinv11,_mm_mul_ps(krf,rsq11)),crf));
758 felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
760 /* Update potential sum for this i atom from the interaction with this j atom. */
761 velec = _mm_andnot_ps(dummy_mask,velec);
762 velecsum = _mm_add_ps(velecsum,velec);
766 fscal = _mm_andnot_ps(dummy_mask,fscal);
768 /* Calculate temporary vectorial force */
769 tx = _mm_mul_ps(fscal,dx11);
770 ty = _mm_mul_ps(fscal,dy11);
771 tz = _mm_mul_ps(fscal,dz11);
773 /* Update vectorial force */
774 fix1 = _mm_add_ps(fix1,tx);
775 fiy1 = _mm_add_ps(fiy1,ty);
776 fiz1 = _mm_add_ps(fiz1,tz);
778 fjx1 = _mm_add_ps(fjx1,tx);
779 fjy1 = _mm_add_ps(fjy1,ty);
780 fjz1 = _mm_add_ps(fjz1,tz);
782 /**************************
783 * CALCULATE INTERACTIONS *
784 **************************/
786 /* REACTION-FIELD ELECTROSTATICS */
787 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_add_ps(rinv12,_mm_mul_ps(krf,rsq12)),crf));
788 felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
790 /* Update potential sum for this i atom from the interaction with this j atom. */
791 velec = _mm_andnot_ps(dummy_mask,velec);
792 velecsum = _mm_add_ps(velecsum,velec);
796 fscal = _mm_andnot_ps(dummy_mask,fscal);
798 /* Calculate temporary vectorial force */
799 tx = _mm_mul_ps(fscal,dx12);
800 ty = _mm_mul_ps(fscal,dy12);
801 tz = _mm_mul_ps(fscal,dz12);
803 /* Update vectorial force */
804 fix1 = _mm_add_ps(fix1,tx);
805 fiy1 = _mm_add_ps(fiy1,ty);
806 fiz1 = _mm_add_ps(fiz1,tz);
808 fjx2 = _mm_add_ps(fjx2,tx);
809 fjy2 = _mm_add_ps(fjy2,ty);
810 fjz2 = _mm_add_ps(fjz2,tz);
812 /**************************
813 * CALCULATE INTERACTIONS *
814 **************************/
816 /* REACTION-FIELD ELECTROSTATICS */
817 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
818 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
820 /* Update potential sum for this i atom from the interaction with this j atom. */
821 velec = _mm_andnot_ps(dummy_mask,velec);
822 velecsum = _mm_add_ps(velecsum,velec);
826 fscal = _mm_andnot_ps(dummy_mask,fscal);
828 /* Calculate temporary vectorial force */
829 tx = _mm_mul_ps(fscal,dx20);
830 ty = _mm_mul_ps(fscal,dy20);
831 tz = _mm_mul_ps(fscal,dz20);
833 /* Update vectorial force */
834 fix2 = _mm_add_ps(fix2,tx);
835 fiy2 = _mm_add_ps(fiy2,ty);
836 fiz2 = _mm_add_ps(fiz2,tz);
838 fjx0 = _mm_add_ps(fjx0,tx);
839 fjy0 = _mm_add_ps(fjy0,ty);
840 fjz0 = _mm_add_ps(fjz0,tz);
842 /**************************
843 * CALCULATE INTERACTIONS *
844 **************************/
846 /* REACTION-FIELD ELECTROSTATICS */
847 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_add_ps(rinv21,_mm_mul_ps(krf,rsq21)),crf));
848 felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
850 /* Update potential sum for this i atom from the interaction with this j atom. */
851 velec = _mm_andnot_ps(dummy_mask,velec);
852 velecsum = _mm_add_ps(velecsum,velec);
856 fscal = _mm_andnot_ps(dummy_mask,fscal);
858 /* Calculate temporary vectorial force */
859 tx = _mm_mul_ps(fscal,dx21);
860 ty = _mm_mul_ps(fscal,dy21);
861 tz = _mm_mul_ps(fscal,dz21);
863 /* Update vectorial force */
864 fix2 = _mm_add_ps(fix2,tx);
865 fiy2 = _mm_add_ps(fiy2,ty);
866 fiz2 = _mm_add_ps(fiz2,tz);
868 fjx1 = _mm_add_ps(fjx1,tx);
869 fjy1 = _mm_add_ps(fjy1,ty);
870 fjz1 = _mm_add_ps(fjz1,tz);
872 /**************************
873 * CALCULATE INTERACTIONS *
874 **************************/
876 /* REACTION-FIELD ELECTROSTATICS */
877 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_add_ps(rinv22,_mm_mul_ps(krf,rsq22)),crf));
878 felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
880 /* Update potential sum for this i atom from the interaction with this j atom. */
881 velec = _mm_andnot_ps(dummy_mask,velec);
882 velecsum = _mm_add_ps(velecsum,velec);
886 fscal = _mm_andnot_ps(dummy_mask,fscal);
888 /* Calculate temporary vectorial force */
889 tx = _mm_mul_ps(fscal,dx22);
890 ty = _mm_mul_ps(fscal,dy22);
891 tz = _mm_mul_ps(fscal,dz22);
893 /* Update vectorial force */
894 fix2 = _mm_add_ps(fix2,tx);
895 fiy2 = _mm_add_ps(fiy2,ty);
896 fiz2 = _mm_add_ps(fiz2,tz);
898 fjx2 = _mm_add_ps(fjx2,tx);
899 fjy2 = _mm_add_ps(fjy2,ty);
900 fjz2 = _mm_add_ps(fjz2,tz);
902 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
903 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
904 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
905 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
907 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
908 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
910 /* Inner loop uses 288 flops */
913 /* End of innermost loop */
915 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
916 f+i_coord_offset,fshift+i_shift_offset);
919 /* Update potential energies */
920 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
922 /* Increment number of inner iterations */
923 inneriter += j_index_end - j_index_start;
925 /* Outer loop uses 19 flops */
928 /* Increment number of outer iterations */
931 /* Update outer/inner flops */
933 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_VF,outeriter*19 + inneriter*288);
936 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwNone_GeomW3W3_F_sse4_1_single
937 * Electrostatics interaction: ReactionField
938 * VdW interaction: None
939 * Geometry: Water3-Water3
940 * Calculate force/pot: Force
943 nb_kernel_ElecRF_VdwNone_GeomW3W3_F_sse4_1_single
944 (t_nblist * gmx_restrict nlist,
945 rvec * gmx_restrict xx,
946 rvec * gmx_restrict ff,
947 t_forcerec * gmx_restrict fr,
948 t_mdatoms * gmx_restrict mdatoms,
949 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
950 t_nrnb * gmx_restrict nrnb)
952 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
953 * just 0 for non-waters.
954 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
955 * jnr indices corresponding to data put in the four positions in the SIMD register.
957 int i_shift_offset,i_coord_offset,outeriter,inneriter;
958 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
959 int jnrA,jnrB,jnrC,jnrD;
960 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
961 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
962 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
964 real *shiftvec,*fshift,*x,*f;
965 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
967 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
969 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
971 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
973 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
974 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
975 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
976 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
977 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
978 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
979 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
980 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
981 __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
982 __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
983 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
984 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
985 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
986 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
987 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
988 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
989 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
991 __m128 dummy_mask,cutoff_mask;
992 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
993 __m128 one = _mm_set1_ps(1.0);
994 __m128 two = _mm_set1_ps(2.0);
1000 jindex = nlist->jindex;
1002 shiftidx = nlist->shift;
1004 shiftvec = fr->shift_vec[0];
1005 fshift = fr->fshift[0];
1006 facel = _mm_set1_ps(fr->epsfac);
1007 charge = mdatoms->chargeA;
1008 krf = _mm_set1_ps(fr->ic->k_rf);
1009 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
1010 crf = _mm_set1_ps(fr->ic->c_rf);
1012 /* Setup water-specific parameters */
1013 inr = nlist->iinr[0];
1014 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
1015 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1016 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1018 jq0 = _mm_set1_ps(charge[inr+0]);
1019 jq1 = _mm_set1_ps(charge[inr+1]);
1020 jq2 = _mm_set1_ps(charge[inr+2]);
1021 qq00 = _mm_mul_ps(iq0,jq0);
1022 qq01 = _mm_mul_ps(iq0,jq1);
1023 qq02 = _mm_mul_ps(iq0,jq2);
1024 qq10 = _mm_mul_ps(iq1,jq0);
1025 qq11 = _mm_mul_ps(iq1,jq1);
1026 qq12 = _mm_mul_ps(iq1,jq2);
1027 qq20 = _mm_mul_ps(iq2,jq0);
1028 qq21 = _mm_mul_ps(iq2,jq1);
1029 qq22 = _mm_mul_ps(iq2,jq2);
1031 /* Avoid stupid compiler warnings */
1032 jnrA = jnrB = jnrC = jnrD = 0;
1033 j_coord_offsetA = 0;
1034 j_coord_offsetB = 0;
1035 j_coord_offsetC = 0;
1036 j_coord_offsetD = 0;
1041 for(iidx=0;iidx<4*DIM;iidx++)
1043 scratch[iidx] = 0.0;
1046 /* Start outer loop over neighborlists */
1047 for(iidx=0; iidx<nri; iidx++)
1049 /* Load shift vector for this list */
1050 i_shift_offset = DIM*shiftidx[iidx];
1052 /* Load limits for loop over neighbors */
1053 j_index_start = jindex[iidx];
1054 j_index_end = jindex[iidx+1];
1056 /* Get outer coordinate index */
1058 i_coord_offset = DIM*inr;
1060 /* Load i particle coords and add shift vector */
1061 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1062 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1064 fix0 = _mm_setzero_ps();
1065 fiy0 = _mm_setzero_ps();
1066 fiz0 = _mm_setzero_ps();
1067 fix1 = _mm_setzero_ps();
1068 fiy1 = _mm_setzero_ps();
1069 fiz1 = _mm_setzero_ps();
1070 fix2 = _mm_setzero_ps();
1071 fiy2 = _mm_setzero_ps();
1072 fiz2 = _mm_setzero_ps();
1074 /* Start inner kernel loop */
1075 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1078 /* Get j neighbor index, and coordinate index */
1080 jnrB = jjnr[jidx+1];
1081 jnrC = jjnr[jidx+2];
1082 jnrD = jjnr[jidx+3];
1083 j_coord_offsetA = DIM*jnrA;
1084 j_coord_offsetB = DIM*jnrB;
1085 j_coord_offsetC = DIM*jnrC;
1086 j_coord_offsetD = DIM*jnrD;
1088 /* load j atom coordinates */
1089 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1090 x+j_coord_offsetC,x+j_coord_offsetD,
1091 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1093 /* Calculate displacement vector */
1094 dx00 = _mm_sub_ps(ix0,jx0);
1095 dy00 = _mm_sub_ps(iy0,jy0);
1096 dz00 = _mm_sub_ps(iz0,jz0);
1097 dx01 = _mm_sub_ps(ix0,jx1);
1098 dy01 = _mm_sub_ps(iy0,jy1);
1099 dz01 = _mm_sub_ps(iz0,jz1);
1100 dx02 = _mm_sub_ps(ix0,jx2);
1101 dy02 = _mm_sub_ps(iy0,jy2);
1102 dz02 = _mm_sub_ps(iz0,jz2);
1103 dx10 = _mm_sub_ps(ix1,jx0);
1104 dy10 = _mm_sub_ps(iy1,jy0);
1105 dz10 = _mm_sub_ps(iz1,jz0);
1106 dx11 = _mm_sub_ps(ix1,jx1);
1107 dy11 = _mm_sub_ps(iy1,jy1);
1108 dz11 = _mm_sub_ps(iz1,jz1);
1109 dx12 = _mm_sub_ps(ix1,jx2);
1110 dy12 = _mm_sub_ps(iy1,jy2);
1111 dz12 = _mm_sub_ps(iz1,jz2);
1112 dx20 = _mm_sub_ps(ix2,jx0);
1113 dy20 = _mm_sub_ps(iy2,jy0);
1114 dz20 = _mm_sub_ps(iz2,jz0);
1115 dx21 = _mm_sub_ps(ix2,jx1);
1116 dy21 = _mm_sub_ps(iy2,jy1);
1117 dz21 = _mm_sub_ps(iz2,jz1);
1118 dx22 = _mm_sub_ps(ix2,jx2);
1119 dy22 = _mm_sub_ps(iy2,jy2);
1120 dz22 = _mm_sub_ps(iz2,jz2);
1122 /* Calculate squared distance and things based on it */
1123 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1124 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1125 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1126 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1127 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1128 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1129 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1130 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1131 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1133 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1134 rinv01 = gmx_mm_invsqrt_ps(rsq01);
1135 rinv02 = gmx_mm_invsqrt_ps(rsq02);
1136 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1137 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1138 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1139 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1140 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1141 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1143 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1144 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
1145 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
1146 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1147 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1148 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1149 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1150 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1151 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1153 fjx0 = _mm_setzero_ps();
1154 fjy0 = _mm_setzero_ps();
1155 fjz0 = _mm_setzero_ps();
1156 fjx1 = _mm_setzero_ps();
1157 fjy1 = _mm_setzero_ps();
1158 fjz1 = _mm_setzero_ps();
1159 fjx2 = _mm_setzero_ps();
1160 fjy2 = _mm_setzero_ps();
1161 fjz2 = _mm_setzero_ps();
1163 /**************************
1164 * CALCULATE INTERACTIONS *
1165 **************************/
1167 /* REACTION-FIELD ELECTROSTATICS */
1168 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
1172 /* Calculate temporary vectorial force */
1173 tx = _mm_mul_ps(fscal,dx00);
1174 ty = _mm_mul_ps(fscal,dy00);
1175 tz = _mm_mul_ps(fscal,dz00);
1177 /* Update vectorial force */
1178 fix0 = _mm_add_ps(fix0,tx);
1179 fiy0 = _mm_add_ps(fiy0,ty);
1180 fiz0 = _mm_add_ps(fiz0,tz);
1182 fjx0 = _mm_add_ps(fjx0,tx);
1183 fjy0 = _mm_add_ps(fjy0,ty);
1184 fjz0 = _mm_add_ps(fjz0,tz);
1186 /**************************
1187 * CALCULATE INTERACTIONS *
1188 **************************/
1190 /* REACTION-FIELD ELECTROSTATICS */
1191 felec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_mul_ps(rinv01,rinvsq01),krf2));
1195 /* Calculate temporary vectorial force */
1196 tx = _mm_mul_ps(fscal,dx01);
1197 ty = _mm_mul_ps(fscal,dy01);
1198 tz = _mm_mul_ps(fscal,dz01);
1200 /* Update vectorial force */
1201 fix0 = _mm_add_ps(fix0,tx);
1202 fiy0 = _mm_add_ps(fiy0,ty);
1203 fiz0 = _mm_add_ps(fiz0,tz);
1205 fjx1 = _mm_add_ps(fjx1,tx);
1206 fjy1 = _mm_add_ps(fjy1,ty);
1207 fjz1 = _mm_add_ps(fjz1,tz);
1209 /**************************
1210 * CALCULATE INTERACTIONS *
1211 **************************/
1213 /* REACTION-FIELD ELECTROSTATICS */
1214 felec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_mul_ps(rinv02,rinvsq02),krf2));
1218 /* Calculate temporary vectorial force */
1219 tx = _mm_mul_ps(fscal,dx02);
1220 ty = _mm_mul_ps(fscal,dy02);
1221 tz = _mm_mul_ps(fscal,dz02);
1223 /* Update vectorial force */
1224 fix0 = _mm_add_ps(fix0,tx);
1225 fiy0 = _mm_add_ps(fiy0,ty);
1226 fiz0 = _mm_add_ps(fiz0,tz);
1228 fjx2 = _mm_add_ps(fjx2,tx);
1229 fjy2 = _mm_add_ps(fjy2,ty);
1230 fjz2 = _mm_add_ps(fjz2,tz);
1232 /**************************
1233 * CALCULATE INTERACTIONS *
1234 **************************/
1236 /* REACTION-FIELD ELECTROSTATICS */
1237 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
1241 /* Calculate temporary vectorial force */
1242 tx = _mm_mul_ps(fscal,dx10);
1243 ty = _mm_mul_ps(fscal,dy10);
1244 tz = _mm_mul_ps(fscal,dz10);
1246 /* Update vectorial force */
1247 fix1 = _mm_add_ps(fix1,tx);
1248 fiy1 = _mm_add_ps(fiy1,ty);
1249 fiz1 = _mm_add_ps(fiz1,tz);
1251 fjx0 = _mm_add_ps(fjx0,tx);
1252 fjy0 = _mm_add_ps(fjy0,ty);
1253 fjz0 = _mm_add_ps(fjz0,tz);
1255 /**************************
1256 * CALCULATE INTERACTIONS *
1257 **************************/
1259 /* REACTION-FIELD ELECTROSTATICS */
1260 felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
1264 /* Calculate temporary vectorial force */
1265 tx = _mm_mul_ps(fscal,dx11);
1266 ty = _mm_mul_ps(fscal,dy11);
1267 tz = _mm_mul_ps(fscal,dz11);
1269 /* Update vectorial force */
1270 fix1 = _mm_add_ps(fix1,tx);
1271 fiy1 = _mm_add_ps(fiy1,ty);
1272 fiz1 = _mm_add_ps(fiz1,tz);
1274 fjx1 = _mm_add_ps(fjx1,tx);
1275 fjy1 = _mm_add_ps(fjy1,ty);
1276 fjz1 = _mm_add_ps(fjz1,tz);
1278 /**************************
1279 * CALCULATE INTERACTIONS *
1280 **************************/
1282 /* REACTION-FIELD ELECTROSTATICS */
1283 felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
1287 /* Calculate temporary vectorial force */
1288 tx = _mm_mul_ps(fscal,dx12);
1289 ty = _mm_mul_ps(fscal,dy12);
1290 tz = _mm_mul_ps(fscal,dz12);
1292 /* Update vectorial force */
1293 fix1 = _mm_add_ps(fix1,tx);
1294 fiy1 = _mm_add_ps(fiy1,ty);
1295 fiz1 = _mm_add_ps(fiz1,tz);
1297 fjx2 = _mm_add_ps(fjx2,tx);
1298 fjy2 = _mm_add_ps(fjy2,ty);
1299 fjz2 = _mm_add_ps(fjz2,tz);
1301 /**************************
1302 * CALCULATE INTERACTIONS *
1303 **************************/
1305 /* REACTION-FIELD ELECTROSTATICS */
1306 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
1310 /* Calculate temporary vectorial force */
1311 tx = _mm_mul_ps(fscal,dx20);
1312 ty = _mm_mul_ps(fscal,dy20);
1313 tz = _mm_mul_ps(fscal,dz20);
1315 /* Update vectorial force */
1316 fix2 = _mm_add_ps(fix2,tx);
1317 fiy2 = _mm_add_ps(fiy2,ty);
1318 fiz2 = _mm_add_ps(fiz2,tz);
1320 fjx0 = _mm_add_ps(fjx0,tx);
1321 fjy0 = _mm_add_ps(fjy0,ty);
1322 fjz0 = _mm_add_ps(fjz0,tz);
1324 /**************************
1325 * CALCULATE INTERACTIONS *
1326 **************************/
1328 /* REACTION-FIELD ELECTROSTATICS */
1329 felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
1333 /* Calculate temporary vectorial force */
1334 tx = _mm_mul_ps(fscal,dx21);
1335 ty = _mm_mul_ps(fscal,dy21);
1336 tz = _mm_mul_ps(fscal,dz21);
1338 /* Update vectorial force */
1339 fix2 = _mm_add_ps(fix2,tx);
1340 fiy2 = _mm_add_ps(fiy2,ty);
1341 fiz2 = _mm_add_ps(fiz2,tz);
1343 fjx1 = _mm_add_ps(fjx1,tx);
1344 fjy1 = _mm_add_ps(fjy1,ty);
1345 fjz1 = _mm_add_ps(fjz1,tz);
1347 /**************************
1348 * CALCULATE INTERACTIONS *
1349 **************************/
1351 /* REACTION-FIELD ELECTROSTATICS */
1352 felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
1356 /* Calculate temporary vectorial force */
1357 tx = _mm_mul_ps(fscal,dx22);
1358 ty = _mm_mul_ps(fscal,dy22);
1359 tz = _mm_mul_ps(fscal,dz22);
1361 /* Update vectorial force */
1362 fix2 = _mm_add_ps(fix2,tx);
1363 fiy2 = _mm_add_ps(fiy2,ty);
1364 fiz2 = _mm_add_ps(fiz2,tz);
1366 fjx2 = _mm_add_ps(fjx2,tx);
1367 fjy2 = _mm_add_ps(fjy2,ty);
1368 fjz2 = _mm_add_ps(fjz2,tz);
1370 fjptrA = f+j_coord_offsetA;
1371 fjptrB = f+j_coord_offsetB;
1372 fjptrC = f+j_coord_offsetC;
1373 fjptrD = f+j_coord_offsetD;
1375 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1376 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1378 /* Inner loop uses 243 flops */
1381 if(jidx<j_index_end)
1384 /* Get j neighbor index, and coordinate index */
1385 jnrlistA = jjnr[jidx];
1386 jnrlistB = jjnr[jidx+1];
1387 jnrlistC = jjnr[jidx+2];
1388 jnrlistD = jjnr[jidx+3];
1389 /* Sign of each element will be negative for non-real atoms.
1390 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1391 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1393 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1394 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1395 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1396 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1397 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1398 j_coord_offsetA = DIM*jnrA;
1399 j_coord_offsetB = DIM*jnrB;
1400 j_coord_offsetC = DIM*jnrC;
1401 j_coord_offsetD = DIM*jnrD;
1403 /* load j atom coordinates */
1404 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1405 x+j_coord_offsetC,x+j_coord_offsetD,
1406 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1408 /* Calculate displacement vector */
1409 dx00 = _mm_sub_ps(ix0,jx0);
1410 dy00 = _mm_sub_ps(iy0,jy0);
1411 dz00 = _mm_sub_ps(iz0,jz0);
1412 dx01 = _mm_sub_ps(ix0,jx1);
1413 dy01 = _mm_sub_ps(iy0,jy1);
1414 dz01 = _mm_sub_ps(iz0,jz1);
1415 dx02 = _mm_sub_ps(ix0,jx2);
1416 dy02 = _mm_sub_ps(iy0,jy2);
1417 dz02 = _mm_sub_ps(iz0,jz2);
1418 dx10 = _mm_sub_ps(ix1,jx0);
1419 dy10 = _mm_sub_ps(iy1,jy0);
1420 dz10 = _mm_sub_ps(iz1,jz0);
1421 dx11 = _mm_sub_ps(ix1,jx1);
1422 dy11 = _mm_sub_ps(iy1,jy1);
1423 dz11 = _mm_sub_ps(iz1,jz1);
1424 dx12 = _mm_sub_ps(ix1,jx2);
1425 dy12 = _mm_sub_ps(iy1,jy2);
1426 dz12 = _mm_sub_ps(iz1,jz2);
1427 dx20 = _mm_sub_ps(ix2,jx0);
1428 dy20 = _mm_sub_ps(iy2,jy0);
1429 dz20 = _mm_sub_ps(iz2,jz0);
1430 dx21 = _mm_sub_ps(ix2,jx1);
1431 dy21 = _mm_sub_ps(iy2,jy1);
1432 dz21 = _mm_sub_ps(iz2,jz1);
1433 dx22 = _mm_sub_ps(ix2,jx2);
1434 dy22 = _mm_sub_ps(iy2,jy2);
1435 dz22 = _mm_sub_ps(iz2,jz2);
1437 /* Calculate squared distance and things based on it */
1438 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1439 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1440 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1441 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1442 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1443 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1444 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1445 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1446 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1448 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1449 rinv01 = gmx_mm_invsqrt_ps(rsq01);
1450 rinv02 = gmx_mm_invsqrt_ps(rsq02);
1451 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1452 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1453 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1454 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1455 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1456 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1458 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1459 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
1460 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
1461 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1462 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1463 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1464 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1465 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1466 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1468 fjx0 = _mm_setzero_ps();
1469 fjy0 = _mm_setzero_ps();
1470 fjz0 = _mm_setzero_ps();
1471 fjx1 = _mm_setzero_ps();
1472 fjy1 = _mm_setzero_ps();
1473 fjz1 = _mm_setzero_ps();
1474 fjx2 = _mm_setzero_ps();
1475 fjy2 = _mm_setzero_ps();
1476 fjz2 = _mm_setzero_ps();
1478 /**************************
1479 * CALCULATE INTERACTIONS *
1480 **************************/
1482 /* REACTION-FIELD ELECTROSTATICS */
1483 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
1487 fscal = _mm_andnot_ps(dummy_mask,fscal);
1489 /* Calculate temporary vectorial force */
1490 tx = _mm_mul_ps(fscal,dx00);
1491 ty = _mm_mul_ps(fscal,dy00);
1492 tz = _mm_mul_ps(fscal,dz00);
1494 /* Update vectorial force */
1495 fix0 = _mm_add_ps(fix0,tx);
1496 fiy0 = _mm_add_ps(fiy0,ty);
1497 fiz0 = _mm_add_ps(fiz0,tz);
1499 fjx0 = _mm_add_ps(fjx0,tx);
1500 fjy0 = _mm_add_ps(fjy0,ty);
1501 fjz0 = _mm_add_ps(fjz0,tz);
1503 /**************************
1504 * CALCULATE INTERACTIONS *
1505 **************************/
1507 /* REACTION-FIELD ELECTROSTATICS */
1508 felec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_mul_ps(rinv01,rinvsq01),krf2));
1512 fscal = _mm_andnot_ps(dummy_mask,fscal);
1514 /* Calculate temporary vectorial force */
1515 tx = _mm_mul_ps(fscal,dx01);
1516 ty = _mm_mul_ps(fscal,dy01);
1517 tz = _mm_mul_ps(fscal,dz01);
1519 /* Update vectorial force */
1520 fix0 = _mm_add_ps(fix0,tx);
1521 fiy0 = _mm_add_ps(fiy0,ty);
1522 fiz0 = _mm_add_ps(fiz0,tz);
1524 fjx1 = _mm_add_ps(fjx1,tx);
1525 fjy1 = _mm_add_ps(fjy1,ty);
1526 fjz1 = _mm_add_ps(fjz1,tz);
1528 /**************************
1529 * CALCULATE INTERACTIONS *
1530 **************************/
1532 /* REACTION-FIELD ELECTROSTATICS */
1533 felec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_mul_ps(rinv02,rinvsq02),krf2));
1537 fscal = _mm_andnot_ps(dummy_mask,fscal);
1539 /* Calculate temporary vectorial force */
1540 tx = _mm_mul_ps(fscal,dx02);
1541 ty = _mm_mul_ps(fscal,dy02);
1542 tz = _mm_mul_ps(fscal,dz02);
1544 /* Update vectorial force */
1545 fix0 = _mm_add_ps(fix0,tx);
1546 fiy0 = _mm_add_ps(fiy0,ty);
1547 fiz0 = _mm_add_ps(fiz0,tz);
1549 fjx2 = _mm_add_ps(fjx2,tx);
1550 fjy2 = _mm_add_ps(fjy2,ty);
1551 fjz2 = _mm_add_ps(fjz2,tz);
1553 /**************************
1554 * CALCULATE INTERACTIONS *
1555 **************************/
1557 /* REACTION-FIELD ELECTROSTATICS */
1558 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
1562 fscal = _mm_andnot_ps(dummy_mask,fscal);
1564 /* Calculate temporary vectorial force */
1565 tx = _mm_mul_ps(fscal,dx10);
1566 ty = _mm_mul_ps(fscal,dy10);
1567 tz = _mm_mul_ps(fscal,dz10);
1569 /* Update vectorial force */
1570 fix1 = _mm_add_ps(fix1,tx);
1571 fiy1 = _mm_add_ps(fiy1,ty);
1572 fiz1 = _mm_add_ps(fiz1,tz);
1574 fjx0 = _mm_add_ps(fjx0,tx);
1575 fjy0 = _mm_add_ps(fjy0,ty);
1576 fjz0 = _mm_add_ps(fjz0,tz);
1578 /**************************
1579 * CALCULATE INTERACTIONS *
1580 **************************/
1582 /* REACTION-FIELD ELECTROSTATICS */
1583 felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
1587 fscal = _mm_andnot_ps(dummy_mask,fscal);
1589 /* Calculate temporary vectorial force */
1590 tx = _mm_mul_ps(fscal,dx11);
1591 ty = _mm_mul_ps(fscal,dy11);
1592 tz = _mm_mul_ps(fscal,dz11);
1594 /* Update vectorial force */
1595 fix1 = _mm_add_ps(fix1,tx);
1596 fiy1 = _mm_add_ps(fiy1,ty);
1597 fiz1 = _mm_add_ps(fiz1,tz);
1599 fjx1 = _mm_add_ps(fjx1,tx);
1600 fjy1 = _mm_add_ps(fjy1,ty);
1601 fjz1 = _mm_add_ps(fjz1,tz);
1603 /**************************
1604 * CALCULATE INTERACTIONS *
1605 **************************/
1607 /* REACTION-FIELD ELECTROSTATICS */
1608 felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
1612 fscal = _mm_andnot_ps(dummy_mask,fscal);
1614 /* Calculate temporary vectorial force */
1615 tx = _mm_mul_ps(fscal,dx12);
1616 ty = _mm_mul_ps(fscal,dy12);
1617 tz = _mm_mul_ps(fscal,dz12);
1619 /* Update vectorial force */
1620 fix1 = _mm_add_ps(fix1,tx);
1621 fiy1 = _mm_add_ps(fiy1,ty);
1622 fiz1 = _mm_add_ps(fiz1,tz);
1624 fjx2 = _mm_add_ps(fjx2,tx);
1625 fjy2 = _mm_add_ps(fjy2,ty);
1626 fjz2 = _mm_add_ps(fjz2,tz);
1628 /**************************
1629 * CALCULATE INTERACTIONS *
1630 **************************/
1632 /* REACTION-FIELD ELECTROSTATICS */
1633 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
1637 fscal = _mm_andnot_ps(dummy_mask,fscal);
1639 /* Calculate temporary vectorial force */
1640 tx = _mm_mul_ps(fscal,dx20);
1641 ty = _mm_mul_ps(fscal,dy20);
1642 tz = _mm_mul_ps(fscal,dz20);
1644 /* Update vectorial force */
1645 fix2 = _mm_add_ps(fix2,tx);
1646 fiy2 = _mm_add_ps(fiy2,ty);
1647 fiz2 = _mm_add_ps(fiz2,tz);
1649 fjx0 = _mm_add_ps(fjx0,tx);
1650 fjy0 = _mm_add_ps(fjy0,ty);
1651 fjz0 = _mm_add_ps(fjz0,tz);
1653 /**************************
1654 * CALCULATE INTERACTIONS *
1655 **************************/
1657 /* REACTION-FIELD ELECTROSTATICS */
1658 felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
1662 fscal = _mm_andnot_ps(dummy_mask,fscal);
1664 /* Calculate temporary vectorial force */
1665 tx = _mm_mul_ps(fscal,dx21);
1666 ty = _mm_mul_ps(fscal,dy21);
1667 tz = _mm_mul_ps(fscal,dz21);
1669 /* Update vectorial force */
1670 fix2 = _mm_add_ps(fix2,tx);
1671 fiy2 = _mm_add_ps(fiy2,ty);
1672 fiz2 = _mm_add_ps(fiz2,tz);
1674 fjx1 = _mm_add_ps(fjx1,tx);
1675 fjy1 = _mm_add_ps(fjy1,ty);
1676 fjz1 = _mm_add_ps(fjz1,tz);
1678 /**************************
1679 * CALCULATE INTERACTIONS *
1680 **************************/
1682 /* REACTION-FIELD ELECTROSTATICS */
1683 felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
1687 fscal = _mm_andnot_ps(dummy_mask,fscal);
1689 /* Calculate temporary vectorial force */
1690 tx = _mm_mul_ps(fscal,dx22);
1691 ty = _mm_mul_ps(fscal,dy22);
1692 tz = _mm_mul_ps(fscal,dz22);
1694 /* Update vectorial force */
1695 fix2 = _mm_add_ps(fix2,tx);
1696 fiy2 = _mm_add_ps(fiy2,ty);
1697 fiz2 = _mm_add_ps(fiz2,tz);
1699 fjx2 = _mm_add_ps(fjx2,tx);
1700 fjy2 = _mm_add_ps(fjy2,ty);
1701 fjz2 = _mm_add_ps(fjz2,tz);
1703 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1704 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1705 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1706 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1708 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1709 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1711 /* Inner loop uses 243 flops */
1714 /* End of innermost loop */
1716 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1717 f+i_coord_offset,fshift+i_shift_offset);
1719 /* Increment number of inner iterations */
1720 inneriter += j_index_end - j_index_start;
1722 /* Outer loop uses 18 flops */
1725 /* Increment number of outer iterations */
1728 /* Update outer/inner flops */
1730 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_F,outeriter*18 + inneriter*243);