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36 * Note: this file was generated by the GROMACS sse2_single kernel generator.
44 #include "../nb_kernel.h"
45 #include "gromacs/gmxlib/nrnb.h"
47 #include "kernelutil_x86_sse2_single.h"
50 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwNone_GeomW3W3_VF_sse2_single
51 * Electrostatics interaction: Coulomb
52 * VdW interaction: None
53 * Geometry: Water3-Water3
54 * Calculate force/pot: PotentialAndForce
57 nb_kernel_ElecCoul_VdwNone_GeomW3W3_VF_sse2_single
58 (t_nblist * gmx_restrict nlist,
59 rvec * gmx_restrict xx,
60 rvec * gmx_restrict ff,
61 struct t_forcerec * gmx_restrict fr,
62 t_mdatoms * gmx_restrict mdatoms,
63 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
64 t_nrnb * gmx_restrict nrnb)
66 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
67 * just 0 for non-waters.
68 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
69 * jnr indices corresponding to data put in the four positions in the SIMD register.
71 int i_shift_offset,i_coord_offset,outeriter,inneriter;
72 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
73 int jnrA,jnrB,jnrC,jnrD;
74 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
75 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
76 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
78 real *shiftvec,*fshift,*x,*f;
79 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
81 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
83 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
85 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
87 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
88 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
89 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
90 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
91 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
92 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
93 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
94 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
95 __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
96 __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
97 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
98 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
99 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
100 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
101 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
102 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
103 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
105 __m128 dummy_mask,cutoff_mask;
106 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
107 __m128 one = _mm_set1_ps(1.0);
108 __m128 two = _mm_set1_ps(2.0);
114 jindex = nlist->jindex;
116 shiftidx = nlist->shift;
118 shiftvec = fr->shift_vec[0];
119 fshift = fr->fshift[0];
120 facel = _mm_set1_ps(fr->ic->epsfac);
121 charge = mdatoms->chargeA;
123 /* Setup water-specific parameters */
124 inr = nlist->iinr[0];
125 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
126 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
127 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
129 jq0 = _mm_set1_ps(charge[inr+0]);
130 jq1 = _mm_set1_ps(charge[inr+1]);
131 jq2 = _mm_set1_ps(charge[inr+2]);
132 qq00 = _mm_mul_ps(iq0,jq0);
133 qq01 = _mm_mul_ps(iq0,jq1);
134 qq02 = _mm_mul_ps(iq0,jq2);
135 qq10 = _mm_mul_ps(iq1,jq0);
136 qq11 = _mm_mul_ps(iq1,jq1);
137 qq12 = _mm_mul_ps(iq1,jq2);
138 qq20 = _mm_mul_ps(iq2,jq0);
139 qq21 = _mm_mul_ps(iq2,jq1);
140 qq22 = _mm_mul_ps(iq2,jq2);
142 /* Avoid stupid compiler warnings */
143 jnrA = jnrB = jnrC = jnrD = 0;
152 for(iidx=0;iidx<4*DIM;iidx++)
157 /* Start outer loop over neighborlists */
158 for(iidx=0; iidx<nri; iidx++)
160 /* Load shift vector for this list */
161 i_shift_offset = DIM*shiftidx[iidx];
163 /* Load limits for loop over neighbors */
164 j_index_start = jindex[iidx];
165 j_index_end = jindex[iidx+1];
167 /* Get outer coordinate index */
169 i_coord_offset = DIM*inr;
171 /* Load i particle coords and add shift vector */
172 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
173 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
175 fix0 = _mm_setzero_ps();
176 fiy0 = _mm_setzero_ps();
177 fiz0 = _mm_setzero_ps();
178 fix1 = _mm_setzero_ps();
179 fiy1 = _mm_setzero_ps();
180 fiz1 = _mm_setzero_ps();
181 fix2 = _mm_setzero_ps();
182 fiy2 = _mm_setzero_ps();
183 fiz2 = _mm_setzero_ps();
185 /* Reset potential sums */
186 velecsum = _mm_setzero_ps();
188 /* Start inner kernel loop */
189 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
192 /* Get j neighbor index, and coordinate index */
197 j_coord_offsetA = DIM*jnrA;
198 j_coord_offsetB = DIM*jnrB;
199 j_coord_offsetC = DIM*jnrC;
200 j_coord_offsetD = DIM*jnrD;
202 /* load j atom coordinates */
203 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
204 x+j_coord_offsetC,x+j_coord_offsetD,
205 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
207 /* Calculate displacement vector */
208 dx00 = _mm_sub_ps(ix0,jx0);
209 dy00 = _mm_sub_ps(iy0,jy0);
210 dz00 = _mm_sub_ps(iz0,jz0);
211 dx01 = _mm_sub_ps(ix0,jx1);
212 dy01 = _mm_sub_ps(iy0,jy1);
213 dz01 = _mm_sub_ps(iz0,jz1);
214 dx02 = _mm_sub_ps(ix0,jx2);
215 dy02 = _mm_sub_ps(iy0,jy2);
216 dz02 = _mm_sub_ps(iz0,jz2);
217 dx10 = _mm_sub_ps(ix1,jx0);
218 dy10 = _mm_sub_ps(iy1,jy0);
219 dz10 = _mm_sub_ps(iz1,jz0);
220 dx11 = _mm_sub_ps(ix1,jx1);
221 dy11 = _mm_sub_ps(iy1,jy1);
222 dz11 = _mm_sub_ps(iz1,jz1);
223 dx12 = _mm_sub_ps(ix1,jx2);
224 dy12 = _mm_sub_ps(iy1,jy2);
225 dz12 = _mm_sub_ps(iz1,jz2);
226 dx20 = _mm_sub_ps(ix2,jx0);
227 dy20 = _mm_sub_ps(iy2,jy0);
228 dz20 = _mm_sub_ps(iz2,jz0);
229 dx21 = _mm_sub_ps(ix2,jx1);
230 dy21 = _mm_sub_ps(iy2,jy1);
231 dz21 = _mm_sub_ps(iz2,jz1);
232 dx22 = _mm_sub_ps(ix2,jx2);
233 dy22 = _mm_sub_ps(iy2,jy2);
234 dz22 = _mm_sub_ps(iz2,jz2);
236 /* Calculate squared distance and things based on it */
237 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
238 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
239 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
240 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
241 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
242 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
243 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
244 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
245 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
247 rinv00 = sse2_invsqrt_f(rsq00);
248 rinv01 = sse2_invsqrt_f(rsq01);
249 rinv02 = sse2_invsqrt_f(rsq02);
250 rinv10 = sse2_invsqrt_f(rsq10);
251 rinv11 = sse2_invsqrt_f(rsq11);
252 rinv12 = sse2_invsqrt_f(rsq12);
253 rinv20 = sse2_invsqrt_f(rsq20);
254 rinv21 = sse2_invsqrt_f(rsq21);
255 rinv22 = sse2_invsqrt_f(rsq22);
257 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
258 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
259 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
260 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
261 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
262 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
263 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
264 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
265 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
267 fjx0 = _mm_setzero_ps();
268 fjy0 = _mm_setzero_ps();
269 fjz0 = _mm_setzero_ps();
270 fjx1 = _mm_setzero_ps();
271 fjy1 = _mm_setzero_ps();
272 fjz1 = _mm_setzero_ps();
273 fjx2 = _mm_setzero_ps();
274 fjy2 = _mm_setzero_ps();
275 fjz2 = _mm_setzero_ps();
277 /**************************
278 * CALCULATE INTERACTIONS *
279 **************************/
281 /* COULOMB ELECTROSTATICS */
282 velec = _mm_mul_ps(qq00,rinv00);
283 felec = _mm_mul_ps(velec,rinvsq00);
285 /* Update potential sum for this i atom from the interaction with this j atom. */
286 velecsum = _mm_add_ps(velecsum,velec);
290 /* Calculate temporary vectorial force */
291 tx = _mm_mul_ps(fscal,dx00);
292 ty = _mm_mul_ps(fscal,dy00);
293 tz = _mm_mul_ps(fscal,dz00);
295 /* Update vectorial force */
296 fix0 = _mm_add_ps(fix0,tx);
297 fiy0 = _mm_add_ps(fiy0,ty);
298 fiz0 = _mm_add_ps(fiz0,tz);
300 fjx0 = _mm_add_ps(fjx0,tx);
301 fjy0 = _mm_add_ps(fjy0,ty);
302 fjz0 = _mm_add_ps(fjz0,tz);
304 /**************************
305 * CALCULATE INTERACTIONS *
306 **************************/
308 /* COULOMB ELECTROSTATICS */
309 velec = _mm_mul_ps(qq01,rinv01);
310 felec = _mm_mul_ps(velec,rinvsq01);
312 /* Update potential sum for this i atom from the interaction with this j atom. */
313 velecsum = _mm_add_ps(velecsum,velec);
317 /* Calculate temporary vectorial force */
318 tx = _mm_mul_ps(fscal,dx01);
319 ty = _mm_mul_ps(fscal,dy01);
320 tz = _mm_mul_ps(fscal,dz01);
322 /* Update vectorial force */
323 fix0 = _mm_add_ps(fix0,tx);
324 fiy0 = _mm_add_ps(fiy0,ty);
325 fiz0 = _mm_add_ps(fiz0,tz);
327 fjx1 = _mm_add_ps(fjx1,tx);
328 fjy1 = _mm_add_ps(fjy1,ty);
329 fjz1 = _mm_add_ps(fjz1,tz);
331 /**************************
332 * CALCULATE INTERACTIONS *
333 **************************/
335 /* COULOMB ELECTROSTATICS */
336 velec = _mm_mul_ps(qq02,rinv02);
337 felec = _mm_mul_ps(velec,rinvsq02);
339 /* Update potential sum for this i atom from the interaction with this j atom. */
340 velecsum = _mm_add_ps(velecsum,velec);
344 /* Calculate temporary vectorial force */
345 tx = _mm_mul_ps(fscal,dx02);
346 ty = _mm_mul_ps(fscal,dy02);
347 tz = _mm_mul_ps(fscal,dz02);
349 /* Update vectorial force */
350 fix0 = _mm_add_ps(fix0,tx);
351 fiy0 = _mm_add_ps(fiy0,ty);
352 fiz0 = _mm_add_ps(fiz0,tz);
354 fjx2 = _mm_add_ps(fjx2,tx);
355 fjy2 = _mm_add_ps(fjy2,ty);
356 fjz2 = _mm_add_ps(fjz2,tz);
358 /**************************
359 * CALCULATE INTERACTIONS *
360 **************************/
362 /* COULOMB ELECTROSTATICS */
363 velec = _mm_mul_ps(qq10,rinv10);
364 felec = _mm_mul_ps(velec,rinvsq10);
366 /* Update potential sum for this i atom from the interaction with this j atom. */
367 velecsum = _mm_add_ps(velecsum,velec);
371 /* Calculate temporary vectorial force */
372 tx = _mm_mul_ps(fscal,dx10);
373 ty = _mm_mul_ps(fscal,dy10);
374 tz = _mm_mul_ps(fscal,dz10);
376 /* Update vectorial force */
377 fix1 = _mm_add_ps(fix1,tx);
378 fiy1 = _mm_add_ps(fiy1,ty);
379 fiz1 = _mm_add_ps(fiz1,tz);
381 fjx0 = _mm_add_ps(fjx0,tx);
382 fjy0 = _mm_add_ps(fjy0,ty);
383 fjz0 = _mm_add_ps(fjz0,tz);
385 /**************************
386 * CALCULATE INTERACTIONS *
387 **************************/
389 /* COULOMB ELECTROSTATICS */
390 velec = _mm_mul_ps(qq11,rinv11);
391 felec = _mm_mul_ps(velec,rinvsq11);
393 /* Update potential sum for this i atom from the interaction with this j atom. */
394 velecsum = _mm_add_ps(velecsum,velec);
398 /* Calculate temporary vectorial force */
399 tx = _mm_mul_ps(fscal,dx11);
400 ty = _mm_mul_ps(fscal,dy11);
401 tz = _mm_mul_ps(fscal,dz11);
403 /* Update vectorial force */
404 fix1 = _mm_add_ps(fix1,tx);
405 fiy1 = _mm_add_ps(fiy1,ty);
406 fiz1 = _mm_add_ps(fiz1,tz);
408 fjx1 = _mm_add_ps(fjx1,tx);
409 fjy1 = _mm_add_ps(fjy1,ty);
410 fjz1 = _mm_add_ps(fjz1,tz);
412 /**************************
413 * CALCULATE INTERACTIONS *
414 **************************/
416 /* COULOMB ELECTROSTATICS */
417 velec = _mm_mul_ps(qq12,rinv12);
418 felec = _mm_mul_ps(velec,rinvsq12);
420 /* Update potential sum for this i atom from the interaction with this j atom. */
421 velecsum = _mm_add_ps(velecsum,velec);
425 /* Calculate temporary vectorial force */
426 tx = _mm_mul_ps(fscal,dx12);
427 ty = _mm_mul_ps(fscal,dy12);
428 tz = _mm_mul_ps(fscal,dz12);
430 /* Update vectorial force */
431 fix1 = _mm_add_ps(fix1,tx);
432 fiy1 = _mm_add_ps(fiy1,ty);
433 fiz1 = _mm_add_ps(fiz1,tz);
435 fjx2 = _mm_add_ps(fjx2,tx);
436 fjy2 = _mm_add_ps(fjy2,ty);
437 fjz2 = _mm_add_ps(fjz2,tz);
439 /**************************
440 * CALCULATE INTERACTIONS *
441 **************************/
443 /* COULOMB ELECTROSTATICS */
444 velec = _mm_mul_ps(qq20,rinv20);
445 felec = _mm_mul_ps(velec,rinvsq20);
447 /* Update potential sum for this i atom from the interaction with this j atom. */
448 velecsum = _mm_add_ps(velecsum,velec);
452 /* Calculate temporary vectorial force */
453 tx = _mm_mul_ps(fscal,dx20);
454 ty = _mm_mul_ps(fscal,dy20);
455 tz = _mm_mul_ps(fscal,dz20);
457 /* Update vectorial force */
458 fix2 = _mm_add_ps(fix2,tx);
459 fiy2 = _mm_add_ps(fiy2,ty);
460 fiz2 = _mm_add_ps(fiz2,tz);
462 fjx0 = _mm_add_ps(fjx0,tx);
463 fjy0 = _mm_add_ps(fjy0,ty);
464 fjz0 = _mm_add_ps(fjz0,tz);
466 /**************************
467 * CALCULATE INTERACTIONS *
468 **************************/
470 /* COULOMB ELECTROSTATICS */
471 velec = _mm_mul_ps(qq21,rinv21);
472 felec = _mm_mul_ps(velec,rinvsq21);
474 /* Update potential sum for this i atom from the interaction with this j atom. */
475 velecsum = _mm_add_ps(velecsum,velec);
479 /* Calculate temporary vectorial force */
480 tx = _mm_mul_ps(fscal,dx21);
481 ty = _mm_mul_ps(fscal,dy21);
482 tz = _mm_mul_ps(fscal,dz21);
484 /* Update vectorial force */
485 fix2 = _mm_add_ps(fix2,tx);
486 fiy2 = _mm_add_ps(fiy2,ty);
487 fiz2 = _mm_add_ps(fiz2,tz);
489 fjx1 = _mm_add_ps(fjx1,tx);
490 fjy1 = _mm_add_ps(fjy1,ty);
491 fjz1 = _mm_add_ps(fjz1,tz);
493 /**************************
494 * CALCULATE INTERACTIONS *
495 **************************/
497 /* COULOMB ELECTROSTATICS */
498 velec = _mm_mul_ps(qq22,rinv22);
499 felec = _mm_mul_ps(velec,rinvsq22);
501 /* Update potential sum for this i atom from the interaction with this j atom. */
502 velecsum = _mm_add_ps(velecsum,velec);
506 /* Calculate temporary vectorial force */
507 tx = _mm_mul_ps(fscal,dx22);
508 ty = _mm_mul_ps(fscal,dy22);
509 tz = _mm_mul_ps(fscal,dz22);
511 /* Update vectorial force */
512 fix2 = _mm_add_ps(fix2,tx);
513 fiy2 = _mm_add_ps(fiy2,ty);
514 fiz2 = _mm_add_ps(fiz2,tz);
516 fjx2 = _mm_add_ps(fjx2,tx);
517 fjy2 = _mm_add_ps(fjy2,ty);
518 fjz2 = _mm_add_ps(fjz2,tz);
520 fjptrA = f+j_coord_offsetA;
521 fjptrB = f+j_coord_offsetB;
522 fjptrC = f+j_coord_offsetC;
523 fjptrD = f+j_coord_offsetD;
525 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
526 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
528 /* Inner loop uses 252 flops */
534 /* Get j neighbor index, and coordinate index */
535 jnrlistA = jjnr[jidx];
536 jnrlistB = jjnr[jidx+1];
537 jnrlistC = jjnr[jidx+2];
538 jnrlistD = jjnr[jidx+3];
539 /* Sign of each element will be negative for non-real atoms.
540 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
541 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
543 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
544 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
545 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
546 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
547 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
548 j_coord_offsetA = DIM*jnrA;
549 j_coord_offsetB = DIM*jnrB;
550 j_coord_offsetC = DIM*jnrC;
551 j_coord_offsetD = DIM*jnrD;
553 /* load j atom coordinates */
554 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
555 x+j_coord_offsetC,x+j_coord_offsetD,
556 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
558 /* Calculate displacement vector */
559 dx00 = _mm_sub_ps(ix0,jx0);
560 dy00 = _mm_sub_ps(iy0,jy0);
561 dz00 = _mm_sub_ps(iz0,jz0);
562 dx01 = _mm_sub_ps(ix0,jx1);
563 dy01 = _mm_sub_ps(iy0,jy1);
564 dz01 = _mm_sub_ps(iz0,jz1);
565 dx02 = _mm_sub_ps(ix0,jx2);
566 dy02 = _mm_sub_ps(iy0,jy2);
567 dz02 = _mm_sub_ps(iz0,jz2);
568 dx10 = _mm_sub_ps(ix1,jx0);
569 dy10 = _mm_sub_ps(iy1,jy0);
570 dz10 = _mm_sub_ps(iz1,jz0);
571 dx11 = _mm_sub_ps(ix1,jx1);
572 dy11 = _mm_sub_ps(iy1,jy1);
573 dz11 = _mm_sub_ps(iz1,jz1);
574 dx12 = _mm_sub_ps(ix1,jx2);
575 dy12 = _mm_sub_ps(iy1,jy2);
576 dz12 = _mm_sub_ps(iz1,jz2);
577 dx20 = _mm_sub_ps(ix2,jx0);
578 dy20 = _mm_sub_ps(iy2,jy0);
579 dz20 = _mm_sub_ps(iz2,jz0);
580 dx21 = _mm_sub_ps(ix2,jx1);
581 dy21 = _mm_sub_ps(iy2,jy1);
582 dz21 = _mm_sub_ps(iz2,jz1);
583 dx22 = _mm_sub_ps(ix2,jx2);
584 dy22 = _mm_sub_ps(iy2,jy2);
585 dz22 = _mm_sub_ps(iz2,jz2);
587 /* Calculate squared distance and things based on it */
588 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
589 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
590 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
591 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
592 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
593 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
594 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
595 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
596 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
598 rinv00 = sse2_invsqrt_f(rsq00);
599 rinv01 = sse2_invsqrt_f(rsq01);
600 rinv02 = sse2_invsqrt_f(rsq02);
601 rinv10 = sse2_invsqrt_f(rsq10);
602 rinv11 = sse2_invsqrt_f(rsq11);
603 rinv12 = sse2_invsqrt_f(rsq12);
604 rinv20 = sse2_invsqrt_f(rsq20);
605 rinv21 = sse2_invsqrt_f(rsq21);
606 rinv22 = sse2_invsqrt_f(rsq22);
608 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
609 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
610 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
611 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
612 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
613 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
614 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
615 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
616 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
618 fjx0 = _mm_setzero_ps();
619 fjy0 = _mm_setzero_ps();
620 fjz0 = _mm_setzero_ps();
621 fjx1 = _mm_setzero_ps();
622 fjy1 = _mm_setzero_ps();
623 fjz1 = _mm_setzero_ps();
624 fjx2 = _mm_setzero_ps();
625 fjy2 = _mm_setzero_ps();
626 fjz2 = _mm_setzero_ps();
628 /**************************
629 * CALCULATE INTERACTIONS *
630 **************************/
632 /* COULOMB ELECTROSTATICS */
633 velec = _mm_mul_ps(qq00,rinv00);
634 felec = _mm_mul_ps(velec,rinvsq00);
636 /* Update potential sum for this i atom from the interaction with this j atom. */
637 velec = _mm_andnot_ps(dummy_mask,velec);
638 velecsum = _mm_add_ps(velecsum,velec);
642 fscal = _mm_andnot_ps(dummy_mask,fscal);
644 /* Calculate temporary vectorial force */
645 tx = _mm_mul_ps(fscal,dx00);
646 ty = _mm_mul_ps(fscal,dy00);
647 tz = _mm_mul_ps(fscal,dz00);
649 /* Update vectorial force */
650 fix0 = _mm_add_ps(fix0,tx);
651 fiy0 = _mm_add_ps(fiy0,ty);
652 fiz0 = _mm_add_ps(fiz0,tz);
654 fjx0 = _mm_add_ps(fjx0,tx);
655 fjy0 = _mm_add_ps(fjy0,ty);
656 fjz0 = _mm_add_ps(fjz0,tz);
658 /**************************
659 * CALCULATE INTERACTIONS *
660 **************************/
662 /* COULOMB ELECTROSTATICS */
663 velec = _mm_mul_ps(qq01,rinv01);
664 felec = _mm_mul_ps(velec,rinvsq01);
666 /* Update potential sum for this i atom from the interaction with this j atom. */
667 velec = _mm_andnot_ps(dummy_mask,velec);
668 velecsum = _mm_add_ps(velecsum,velec);
672 fscal = _mm_andnot_ps(dummy_mask,fscal);
674 /* Calculate temporary vectorial force */
675 tx = _mm_mul_ps(fscal,dx01);
676 ty = _mm_mul_ps(fscal,dy01);
677 tz = _mm_mul_ps(fscal,dz01);
679 /* Update vectorial force */
680 fix0 = _mm_add_ps(fix0,tx);
681 fiy0 = _mm_add_ps(fiy0,ty);
682 fiz0 = _mm_add_ps(fiz0,tz);
684 fjx1 = _mm_add_ps(fjx1,tx);
685 fjy1 = _mm_add_ps(fjy1,ty);
686 fjz1 = _mm_add_ps(fjz1,tz);
688 /**************************
689 * CALCULATE INTERACTIONS *
690 **************************/
692 /* COULOMB ELECTROSTATICS */
693 velec = _mm_mul_ps(qq02,rinv02);
694 felec = _mm_mul_ps(velec,rinvsq02);
696 /* Update potential sum for this i atom from the interaction with this j atom. */
697 velec = _mm_andnot_ps(dummy_mask,velec);
698 velecsum = _mm_add_ps(velecsum,velec);
702 fscal = _mm_andnot_ps(dummy_mask,fscal);
704 /* Calculate temporary vectorial force */
705 tx = _mm_mul_ps(fscal,dx02);
706 ty = _mm_mul_ps(fscal,dy02);
707 tz = _mm_mul_ps(fscal,dz02);
709 /* Update vectorial force */
710 fix0 = _mm_add_ps(fix0,tx);
711 fiy0 = _mm_add_ps(fiy0,ty);
712 fiz0 = _mm_add_ps(fiz0,tz);
714 fjx2 = _mm_add_ps(fjx2,tx);
715 fjy2 = _mm_add_ps(fjy2,ty);
716 fjz2 = _mm_add_ps(fjz2,tz);
718 /**************************
719 * CALCULATE INTERACTIONS *
720 **************************/
722 /* COULOMB ELECTROSTATICS */
723 velec = _mm_mul_ps(qq10,rinv10);
724 felec = _mm_mul_ps(velec,rinvsq10);
726 /* Update potential sum for this i atom from the interaction with this j atom. */
727 velec = _mm_andnot_ps(dummy_mask,velec);
728 velecsum = _mm_add_ps(velecsum,velec);
732 fscal = _mm_andnot_ps(dummy_mask,fscal);
734 /* Calculate temporary vectorial force */
735 tx = _mm_mul_ps(fscal,dx10);
736 ty = _mm_mul_ps(fscal,dy10);
737 tz = _mm_mul_ps(fscal,dz10);
739 /* Update vectorial force */
740 fix1 = _mm_add_ps(fix1,tx);
741 fiy1 = _mm_add_ps(fiy1,ty);
742 fiz1 = _mm_add_ps(fiz1,tz);
744 fjx0 = _mm_add_ps(fjx0,tx);
745 fjy0 = _mm_add_ps(fjy0,ty);
746 fjz0 = _mm_add_ps(fjz0,tz);
748 /**************************
749 * CALCULATE INTERACTIONS *
750 **************************/
752 /* COULOMB ELECTROSTATICS */
753 velec = _mm_mul_ps(qq11,rinv11);
754 felec = _mm_mul_ps(velec,rinvsq11);
756 /* Update potential sum for this i atom from the interaction with this j atom. */
757 velec = _mm_andnot_ps(dummy_mask,velec);
758 velecsum = _mm_add_ps(velecsum,velec);
762 fscal = _mm_andnot_ps(dummy_mask,fscal);
764 /* Calculate temporary vectorial force */
765 tx = _mm_mul_ps(fscal,dx11);
766 ty = _mm_mul_ps(fscal,dy11);
767 tz = _mm_mul_ps(fscal,dz11);
769 /* Update vectorial force */
770 fix1 = _mm_add_ps(fix1,tx);
771 fiy1 = _mm_add_ps(fiy1,ty);
772 fiz1 = _mm_add_ps(fiz1,tz);
774 fjx1 = _mm_add_ps(fjx1,tx);
775 fjy1 = _mm_add_ps(fjy1,ty);
776 fjz1 = _mm_add_ps(fjz1,tz);
778 /**************************
779 * CALCULATE INTERACTIONS *
780 **************************/
782 /* COULOMB ELECTROSTATICS */
783 velec = _mm_mul_ps(qq12,rinv12);
784 felec = _mm_mul_ps(velec,rinvsq12);
786 /* Update potential sum for this i atom from the interaction with this j atom. */
787 velec = _mm_andnot_ps(dummy_mask,velec);
788 velecsum = _mm_add_ps(velecsum,velec);
792 fscal = _mm_andnot_ps(dummy_mask,fscal);
794 /* Calculate temporary vectorial force */
795 tx = _mm_mul_ps(fscal,dx12);
796 ty = _mm_mul_ps(fscal,dy12);
797 tz = _mm_mul_ps(fscal,dz12);
799 /* Update vectorial force */
800 fix1 = _mm_add_ps(fix1,tx);
801 fiy1 = _mm_add_ps(fiy1,ty);
802 fiz1 = _mm_add_ps(fiz1,tz);
804 fjx2 = _mm_add_ps(fjx2,tx);
805 fjy2 = _mm_add_ps(fjy2,ty);
806 fjz2 = _mm_add_ps(fjz2,tz);
808 /**************************
809 * CALCULATE INTERACTIONS *
810 **************************/
812 /* COULOMB ELECTROSTATICS */
813 velec = _mm_mul_ps(qq20,rinv20);
814 felec = _mm_mul_ps(velec,rinvsq20);
816 /* Update potential sum for this i atom from the interaction with this j atom. */
817 velec = _mm_andnot_ps(dummy_mask,velec);
818 velecsum = _mm_add_ps(velecsum,velec);
822 fscal = _mm_andnot_ps(dummy_mask,fscal);
824 /* Calculate temporary vectorial force */
825 tx = _mm_mul_ps(fscal,dx20);
826 ty = _mm_mul_ps(fscal,dy20);
827 tz = _mm_mul_ps(fscal,dz20);
829 /* Update vectorial force */
830 fix2 = _mm_add_ps(fix2,tx);
831 fiy2 = _mm_add_ps(fiy2,ty);
832 fiz2 = _mm_add_ps(fiz2,tz);
834 fjx0 = _mm_add_ps(fjx0,tx);
835 fjy0 = _mm_add_ps(fjy0,ty);
836 fjz0 = _mm_add_ps(fjz0,tz);
838 /**************************
839 * CALCULATE INTERACTIONS *
840 **************************/
842 /* COULOMB ELECTROSTATICS */
843 velec = _mm_mul_ps(qq21,rinv21);
844 felec = _mm_mul_ps(velec,rinvsq21);
846 /* Update potential sum for this i atom from the interaction with this j atom. */
847 velec = _mm_andnot_ps(dummy_mask,velec);
848 velecsum = _mm_add_ps(velecsum,velec);
852 fscal = _mm_andnot_ps(dummy_mask,fscal);
854 /* Calculate temporary vectorial force */
855 tx = _mm_mul_ps(fscal,dx21);
856 ty = _mm_mul_ps(fscal,dy21);
857 tz = _mm_mul_ps(fscal,dz21);
859 /* Update vectorial force */
860 fix2 = _mm_add_ps(fix2,tx);
861 fiy2 = _mm_add_ps(fiy2,ty);
862 fiz2 = _mm_add_ps(fiz2,tz);
864 fjx1 = _mm_add_ps(fjx1,tx);
865 fjy1 = _mm_add_ps(fjy1,ty);
866 fjz1 = _mm_add_ps(fjz1,tz);
868 /**************************
869 * CALCULATE INTERACTIONS *
870 **************************/
872 /* COULOMB ELECTROSTATICS */
873 velec = _mm_mul_ps(qq22,rinv22);
874 felec = _mm_mul_ps(velec,rinvsq22);
876 /* Update potential sum for this i atom from the interaction with this j atom. */
877 velec = _mm_andnot_ps(dummy_mask,velec);
878 velecsum = _mm_add_ps(velecsum,velec);
882 fscal = _mm_andnot_ps(dummy_mask,fscal);
884 /* Calculate temporary vectorial force */
885 tx = _mm_mul_ps(fscal,dx22);
886 ty = _mm_mul_ps(fscal,dy22);
887 tz = _mm_mul_ps(fscal,dz22);
889 /* Update vectorial force */
890 fix2 = _mm_add_ps(fix2,tx);
891 fiy2 = _mm_add_ps(fiy2,ty);
892 fiz2 = _mm_add_ps(fiz2,tz);
894 fjx2 = _mm_add_ps(fjx2,tx);
895 fjy2 = _mm_add_ps(fjy2,ty);
896 fjz2 = _mm_add_ps(fjz2,tz);
898 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
899 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
900 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
901 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
903 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
904 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
906 /* Inner loop uses 252 flops */
909 /* End of innermost loop */
911 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
912 f+i_coord_offset,fshift+i_shift_offset);
915 /* Update potential energies */
916 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
918 /* Increment number of inner iterations */
919 inneriter += j_index_end - j_index_start;
921 /* Outer loop uses 19 flops */
924 /* Increment number of outer iterations */
927 /* Update outer/inner flops */
929 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_VF,outeriter*19 + inneriter*252);
932 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwNone_GeomW3W3_F_sse2_single
933 * Electrostatics interaction: Coulomb
934 * VdW interaction: None
935 * Geometry: Water3-Water3
936 * Calculate force/pot: Force
939 nb_kernel_ElecCoul_VdwNone_GeomW3W3_F_sse2_single
940 (t_nblist * gmx_restrict nlist,
941 rvec * gmx_restrict xx,
942 rvec * gmx_restrict ff,
943 struct t_forcerec * gmx_restrict fr,
944 t_mdatoms * gmx_restrict mdatoms,
945 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
946 t_nrnb * gmx_restrict nrnb)
948 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
949 * just 0 for non-waters.
950 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
951 * jnr indices corresponding to data put in the four positions in the SIMD register.
953 int i_shift_offset,i_coord_offset,outeriter,inneriter;
954 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
955 int jnrA,jnrB,jnrC,jnrD;
956 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
957 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
958 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
960 real *shiftvec,*fshift,*x,*f;
961 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
963 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
965 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
967 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
969 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
970 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
971 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
972 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
973 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
974 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
975 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
976 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
977 __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
978 __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
979 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
980 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
981 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
982 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
983 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
984 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
985 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
987 __m128 dummy_mask,cutoff_mask;
988 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
989 __m128 one = _mm_set1_ps(1.0);
990 __m128 two = _mm_set1_ps(2.0);
996 jindex = nlist->jindex;
998 shiftidx = nlist->shift;
1000 shiftvec = fr->shift_vec[0];
1001 fshift = fr->fshift[0];
1002 facel = _mm_set1_ps(fr->ic->epsfac);
1003 charge = mdatoms->chargeA;
1005 /* Setup water-specific parameters */
1006 inr = nlist->iinr[0];
1007 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
1008 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1009 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1011 jq0 = _mm_set1_ps(charge[inr+0]);
1012 jq1 = _mm_set1_ps(charge[inr+1]);
1013 jq2 = _mm_set1_ps(charge[inr+2]);
1014 qq00 = _mm_mul_ps(iq0,jq0);
1015 qq01 = _mm_mul_ps(iq0,jq1);
1016 qq02 = _mm_mul_ps(iq0,jq2);
1017 qq10 = _mm_mul_ps(iq1,jq0);
1018 qq11 = _mm_mul_ps(iq1,jq1);
1019 qq12 = _mm_mul_ps(iq1,jq2);
1020 qq20 = _mm_mul_ps(iq2,jq0);
1021 qq21 = _mm_mul_ps(iq2,jq1);
1022 qq22 = _mm_mul_ps(iq2,jq2);
1024 /* Avoid stupid compiler warnings */
1025 jnrA = jnrB = jnrC = jnrD = 0;
1026 j_coord_offsetA = 0;
1027 j_coord_offsetB = 0;
1028 j_coord_offsetC = 0;
1029 j_coord_offsetD = 0;
1034 for(iidx=0;iidx<4*DIM;iidx++)
1036 scratch[iidx] = 0.0;
1039 /* Start outer loop over neighborlists */
1040 for(iidx=0; iidx<nri; iidx++)
1042 /* Load shift vector for this list */
1043 i_shift_offset = DIM*shiftidx[iidx];
1045 /* Load limits for loop over neighbors */
1046 j_index_start = jindex[iidx];
1047 j_index_end = jindex[iidx+1];
1049 /* Get outer coordinate index */
1051 i_coord_offset = DIM*inr;
1053 /* Load i particle coords and add shift vector */
1054 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1055 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1057 fix0 = _mm_setzero_ps();
1058 fiy0 = _mm_setzero_ps();
1059 fiz0 = _mm_setzero_ps();
1060 fix1 = _mm_setzero_ps();
1061 fiy1 = _mm_setzero_ps();
1062 fiz1 = _mm_setzero_ps();
1063 fix2 = _mm_setzero_ps();
1064 fiy2 = _mm_setzero_ps();
1065 fiz2 = _mm_setzero_ps();
1067 /* Start inner kernel loop */
1068 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1071 /* Get j neighbor index, and coordinate index */
1073 jnrB = jjnr[jidx+1];
1074 jnrC = jjnr[jidx+2];
1075 jnrD = jjnr[jidx+3];
1076 j_coord_offsetA = DIM*jnrA;
1077 j_coord_offsetB = DIM*jnrB;
1078 j_coord_offsetC = DIM*jnrC;
1079 j_coord_offsetD = DIM*jnrD;
1081 /* load j atom coordinates */
1082 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1083 x+j_coord_offsetC,x+j_coord_offsetD,
1084 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1086 /* Calculate displacement vector */
1087 dx00 = _mm_sub_ps(ix0,jx0);
1088 dy00 = _mm_sub_ps(iy0,jy0);
1089 dz00 = _mm_sub_ps(iz0,jz0);
1090 dx01 = _mm_sub_ps(ix0,jx1);
1091 dy01 = _mm_sub_ps(iy0,jy1);
1092 dz01 = _mm_sub_ps(iz0,jz1);
1093 dx02 = _mm_sub_ps(ix0,jx2);
1094 dy02 = _mm_sub_ps(iy0,jy2);
1095 dz02 = _mm_sub_ps(iz0,jz2);
1096 dx10 = _mm_sub_ps(ix1,jx0);
1097 dy10 = _mm_sub_ps(iy1,jy0);
1098 dz10 = _mm_sub_ps(iz1,jz0);
1099 dx11 = _mm_sub_ps(ix1,jx1);
1100 dy11 = _mm_sub_ps(iy1,jy1);
1101 dz11 = _mm_sub_ps(iz1,jz1);
1102 dx12 = _mm_sub_ps(ix1,jx2);
1103 dy12 = _mm_sub_ps(iy1,jy2);
1104 dz12 = _mm_sub_ps(iz1,jz2);
1105 dx20 = _mm_sub_ps(ix2,jx0);
1106 dy20 = _mm_sub_ps(iy2,jy0);
1107 dz20 = _mm_sub_ps(iz2,jz0);
1108 dx21 = _mm_sub_ps(ix2,jx1);
1109 dy21 = _mm_sub_ps(iy2,jy1);
1110 dz21 = _mm_sub_ps(iz2,jz1);
1111 dx22 = _mm_sub_ps(ix2,jx2);
1112 dy22 = _mm_sub_ps(iy2,jy2);
1113 dz22 = _mm_sub_ps(iz2,jz2);
1115 /* Calculate squared distance and things based on it */
1116 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1117 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1118 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1119 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1120 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1121 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1122 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1123 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1124 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1126 rinv00 = sse2_invsqrt_f(rsq00);
1127 rinv01 = sse2_invsqrt_f(rsq01);
1128 rinv02 = sse2_invsqrt_f(rsq02);
1129 rinv10 = sse2_invsqrt_f(rsq10);
1130 rinv11 = sse2_invsqrt_f(rsq11);
1131 rinv12 = sse2_invsqrt_f(rsq12);
1132 rinv20 = sse2_invsqrt_f(rsq20);
1133 rinv21 = sse2_invsqrt_f(rsq21);
1134 rinv22 = sse2_invsqrt_f(rsq22);
1136 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1137 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
1138 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
1139 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1140 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1141 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1142 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1143 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1144 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1146 fjx0 = _mm_setzero_ps();
1147 fjy0 = _mm_setzero_ps();
1148 fjz0 = _mm_setzero_ps();
1149 fjx1 = _mm_setzero_ps();
1150 fjy1 = _mm_setzero_ps();
1151 fjz1 = _mm_setzero_ps();
1152 fjx2 = _mm_setzero_ps();
1153 fjy2 = _mm_setzero_ps();
1154 fjz2 = _mm_setzero_ps();
1156 /**************************
1157 * CALCULATE INTERACTIONS *
1158 **************************/
1160 /* COULOMB ELECTROSTATICS */
1161 velec = _mm_mul_ps(qq00,rinv00);
1162 felec = _mm_mul_ps(velec,rinvsq00);
1166 /* Calculate temporary vectorial force */
1167 tx = _mm_mul_ps(fscal,dx00);
1168 ty = _mm_mul_ps(fscal,dy00);
1169 tz = _mm_mul_ps(fscal,dz00);
1171 /* Update vectorial force */
1172 fix0 = _mm_add_ps(fix0,tx);
1173 fiy0 = _mm_add_ps(fiy0,ty);
1174 fiz0 = _mm_add_ps(fiz0,tz);
1176 fjx0 = _mm_add_ps(fjx0,tx);
1177 fjy0 = _mm_add_ps(fjy0,ty);
1178 fjz0 = _mm_add_ps(fjz0,tz);
1180 /**************************
1181 * CALCULATE INTERACTIONS *
1182 **************************/
1184 /* COULOMB ELECTROSTATICS */
1185 velec = _mm_mul_ps(qq01,rinv01);
1186 felec = _mm_mul_ps(velec,rinvsq01);
1190 /* Calculate temporary vectorial force */
1191 tx = _mm_mul_ps(fscal,dx01);
1192 ty = _mm_mul_ps(fscal,dy01);
1193 tz = _mm_mul_ps(fscal,dz01);
1195 /* Update vectorial force */
1196 fix0 = _mm_add_ps(fix0,tx);
1197 fiy0 = _mm_add_ps(fiy0,ty);
1198 fiz0 = _mm_add_ps(fiz0,tz);
1200 fjx1 = _mm_add_ps(fjx1,tx);
1201 fjy1 = _mm_add_ps(fjy1,ty);
1202 fjz1 = _mm_add_ps(fjz1,tz);
1204 /**************************
1205 * CALCULATE INTERACTIONS *
1206 **************************/
1208 /* COULOMB ELECTROSTATICS */
1209 velec = _mm_mul_ps(qq02,rinv02);
1210 felec = _mm_mul_ps(velec,rinvsq02);
1214 /* Calculate temporary vectorial force */
1215 tx = _mm_mul_ps(fscal,dx02);
1216 ty = _mm_mul_ps(fscal,dy02);
1217 tz = _mm_mul_ps(fscal,dz02);
1219 /* Update vectorial force */
1220 fix0 = _mm_add_ps(fix0,tx);
1221 fiy0 = _mm_add_ps(fiy0,ty);
1222 fiz0 = _mm_add_ps(fiz0,tz);
1224 fjx2 = _mm_add_ps(fjx2,tx);
1225 fjy2 = _mm_add_ps(fjy2,ty);
1226 fjz2 = _mm_add_ps(fjz2,tz);
1228 /**************************
1229 * CALCULATE INTERACTIONS *
1230 **************************/
1232 /* COULOMB ELECTROSTATICS */
1233 velec = _mm_mul_ps(qq10,rinv10);
1234 felec = _mm_mul_ps(velec,rinvsq10);
1238 /* Calculate temporary vectorial force */
1239 tx = _mm_mul_ps(fscal,dx10);
1240 ty = _mm_mul_ps(fscal,dy10);
1241 tz = _mm_mul_ps(fscal,dz10);
1243 /* Update vectorial force */
1244 fix1 = _mm_add_ps(fix1,tx);
1245 fiy1 = _mm_add_ps(fiy1,ty);
1246 fiz1 = _mm_add_ps(fiz1,tz);
1248 fjx0 = _mm_add_ps(fjx0,tx);
1249 fjy0 = _mm_add_ps(fjy0,ty);
1250 fjz0 = _mm_add_ps(fjz0,tz);
1252 /**************************
1253 * CALCULATE INTERACTIONS *
1254 **************************/
1256 /* COULOMB ELECTROSTATICS */
1257 velec = _mm_mul_ps(qq11,rinv11);
1258 felec = _mm_mul_ps(velec,rinvsq11);
1262 /* Calculate temporary vectorial force */
1263 tx = _mm_mul_ps(fscal,dx11);
1264 ty = _mm_mul_ps(fscal,dy11);
1265 tz = _mm_mul_ps(fscal,dz11);
1267 /* Update vectorial force */
1268 fix1 = _mm_add_ps(fix1,tx);
1269 fiy1 = _mm_add_ps(fiy1,ty);
1270 fiz1 = _mm_add_ps(fiz1,tz);
1272 fjx1 = _mm_add_ps(fjx1,tx);
1273 fjy1 = _mm_add_ps(fjy1,ty);
1274 fjz1 = _mm_add_ps(fjz1,tz);
1276 /**************************
1277 * CALCULATE INTERACTIONS *
1278 **************************/
1280 /* COULOMB ELECTROSTATICS */
1281 velec = _mm_mul_ps(qq12,rinv12);
1282 felec = _mm_mul_ps(velec,rinvsq12);
1286 /* Calculate temporary vectorial force */
1287 tx = _mm_mul_ps(fscal,dx12);
1288 ty = _mm_mul_ps(fscal,dy12);
1289 tz = _mm_mul_ps(fscal,dz12);
1291 /* Update vectorial force */
1292 fix1 = _mm_add_ps(fix1,tx);
1293 fiy1 = _mm_add_ps(fiy1,ty);
1294 fiz1 = _mm_add_ps(fiz1,tz);
1296 fjx2 = _mm_add_ps(fjx2,tx);
1297 fjy2 = _mm_add_ps(fjy2,ty);
1298 fjz2 = _mm_add_ps(fjz2,tz);
1300 /**************************
1301 * CALCULATE INTERACTIONS *
1302 **************************/
1304 /* COULOMB ELECTROSTATICS */
1305 velec = _mm_mul_ps(qq20,rinv20);
1306 felec = _mm_mul_ps(velec,rinvsq20);
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 /* COULOMB ELECTROSTATICS */
1329 velec = _mm_mul_ps(qq21,rinv21);
1330 felec = _mm_mul_ps(velec,rinvsq21);
1334 /* Calculate temporary vectorial force */
1335 tx = _mm_mul_ps(fscal,dx21);
1336 ty = _mm_mul_ps(fscal,dy21);
1337 tz = _mm_mul_ps(fscal,dz21);
1339 /* Update vectorial force */
1340 fix2 = _mm_add_ps(fix2,tx);
1341 fiy2 = _mm_add_ps(fiy2,ty);
1342 fiz2 = _mm_add_ps(fiz2,tz);
1344 fjx1 = _mm_add_ps(fjx1,tx);
1345 fjy1 = _mm_add_ps(fjy1,ty);
1346 fjz1 = _mm_add_ps(fjz1,tz);
1348 /**************************
1349 * CALCULATE INTERACTIONS *
1350 **************************/
1352 /* COULOMB ELECTROSTATICS */
1353 velec = _mm_mul_ps(qq22,rinv22);
1354 felec = _mm_mul_ps(velec,rinvsq22);
1358 /* Calculate temporary vectorial force */
1359 tx = _mm_mul_ps(fscal,dx22);
1360 ty = _mm_mul_ps(fscal,dy22);
1361 tz = _mm_mul_ps(fscal,dz22);
1363 /* Update vectorial force */
1364 fix2 = _mm_add_ps(fix2,tx);
1365 fiy2 = _mm_add_ps(fiy2,ty);
1366 fiz2 = _mm_add_ps(fiz2,tz);
1368 fjx2 = _mm_add_ps(fjx2,tx);
1369 fjy2 = _mm_add_ps(fjy2,ty);
1370 fjz2 = _mm_add_ps(fjz2,tz);
1372 fjptrA = f+j_coord_offsetA;
1373 fjptrB = f+j_coord_offsetB;
1374 fjptrC = f+j_coord_offsetC;
1375 fjptrD = f+j_coord_offsetD;
1377 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1378 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1380 /* Inner loop uses 243 flops */
1383 if(jidx<j_index_end)
1386 /* Get j neighbor index, and coordinate index */
1387 jnrlistA = jjnr[jidx];
1388 jnrlistB = jjnr[jidx+1];
1389 jnrlistC = jjnr[jidx+2];
1390 jnrlistD = jjnr[jidx+3];
1391 /* Sign of each element will be negative for non-real atoms.
1392 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1393 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1395 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1396 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1397 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1398 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1399 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1400 j_coord_offsetA = DIM*jnrA;
1401 j_coord_offsetB = DIM*jnrB;
1402 j_coord_offsetC = DIM*jnrC;
1403 j_coord_offsetD = DIM*jnrD;
1405 /* load j atom coordinates */
1406 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1407 x+j_coord_offsetC,x+j_coord_offsetD,
1408 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1410 /* Calculate displacement vector */
1411 dx00 = _mm_sub_ps(ix0,jx0);
1412 dy00 = _mm_sub_ps(iy0,jy0);
1413 dz00 = _mm_sub_ps(iz0,jz0);
1414 dx01 = _mm_sub_ps(ix0,jx1);
1415 dy01 = _mm_sub_ps(iy0,jy1);
1416 dz01 = _mm_sub_ps(iz0,jz1);
1417 dx02 = _mm_sub_ps(ix0,jx2);
1418 dy02 = _mm_sub_ps(iy0,jy2);
1419 dz02 = _mm_sub_ps(iz0,jz2);
1420 dx10 = _mm_sub_ps(ix1,jx0);
1421 dy10 = _mm_sub_ps(iy1,jy0);
1422 dz10 = _mm_sub_ps(iz1,jz0);
1423 dx11 = _mm_sub_ps(ix1,jx1);
1424 dy11 = _mm_sub_ps(iy1,jy1);
1425 dz11 = _mm_sub_ps(iz1,jz1);
1426 dx12 = _mm_sub_ps(ix1,jx2);
1427 dy12 = _mm_sub_ps(iy1,jy2);
1428 dz12 = _mm_sub_ps(iz1,jz2);
1429 dx20 = _mm_sub_ps(ix2,jx0);
1430 dy20 = _mm_sub_ps(iy2,jy0);
1431 dz20 = _mm_sub_ps(iz2,jz0);
1432 dx21 = _mm_sub_ps(ix2,jx1);
1433 dy21 = _mm_sub_ps(iy2,jy1);
1434 dz21 = _mm_sub_ps(iz2,jz1);
1435 dx22 = _mm_sub_ps(ix2,jx2);
1436 dy22 = _mm_sub_ps(iy2,jy2);
1437 dz22 = _mm_sub_ps(iz2,jz2);
1439 /* Calculate squared distance and things based on it */
1440 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1441 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1442 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1443 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1444 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1445 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1446 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1447 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1448 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1450 rinv00 = sse2_invsqrt_f(rsq00);
1451 rinv01 = sse2_invsqrt_f(rsq01);
1452 rinv02 = sse2_invsqrt_f(rsq02);
1453 rinv10 = sse2_invsqrt_f(rsq10);
1454 rinv11 = sse2_invsqrt_f(rsq11);
1455 rinv12 = sse2_invsqrt_f(rsq12);
1456 rinv20 = sse2_invsqrt_f(rsq20);
1457 rinv21 = sse2_invsqrt_f(rsq21);
1458 rinv22 = sse2_invsqrt_f(rsq22);
1460 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1461 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
1462 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
1463 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1464 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1465 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1466 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1467 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1468 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1470 fjx0 = _mm_setzero_ps();
1471 fjy0 = _mm_setzero_ps();
1472 fjz0 = _mm_setzero_ps();
1473 fjx1 = _mm_setzero_ps();
1474 fjy1 = _mm_setzero_ps();
1475 fjz1 = _mm_setzero_ps();
1476 fjx2 = _mm_setzero_ps();
1477 fjy2 = _mm_setzero_ps();
1478 fjz2 = _mm_setzero_ps();
1480 /**************************
1481 * CALCULATE INTERACTIONS *
1482 **************************/
1484 /* COULOMB ELECTROSTATICS */
1485 velec = _mm_mul_ps(qq00,rinv00);
1486 felec = _mm_mul_ps(velec,rinvsq00);
1490 fscal = _mm_andnot_ps(dummy_mask,fscal);
1492 /* Calculate temporary vectorial force */
1493 tx = _mm_mul_ps(fscal,dx00);
1494 ty = _mm_mul_ps(fscal,dy00);
1495 tz = _mm_mul_ps(fscal,dz00);
1497 /* Update vectorial force */
1498 fix0 = _mm_add_ps(fix0,tx);
1499 fiy0 = _mm_add_ps(fiy0,ty);
1500 fiz0 = _mm_add_ps(fiz0,tz);
1502 fjx0 = _mm_add_ps(fjx0,tx);
1503 fjy0 = _mm_add_ps(fjy0,ty);
1504 fjz0 = _mm_add_ps(fjz0,tz);
1506 /**************************
1507 * CALCULATE INTERACTIONS *
1508 **************************/
1510 /* COULOMB ELECTROSTATICS */
1511 velec = _mm_mul_ps(qq01,rinv01);
1512 felec = _mm_mul_ps(velec,rinvsq01);
1516 fscal = _mm_andnot_ps(dummy_mask,fscal);
1518 /* Calculate temporary vectorial force */
1519 tx = _mm_mul_ps(fscal,dx01);
1520 ty = _mm_mul_ps(fscal,dy01);
1521 tz = _mm_mul_ps(fscal,dz01);
1523 /* Update vectorial force */
1524 fix0 = _mm_add_ps(fix0,tx);
1525 fiy0 = _mm_add_ps(fiy0,ty);
1526 fiz0 = _mm_add_ps(fiz0,tz);
1528 fjx1 = _mm_add_ps(fjx1,tx);
1529 fjy1 = _mm_add_ps(fjy1,ty);
1530 fjz1 = _mm_add_ps(fjz1,tz);
1532 /**************************
1533 * CALCULATE INTERACTIONS *
1534 **************************/
1536 /* COULOMB ELECTROSTATICS */
1537 velec = _mm_mul_ps(qq02,rinv02);
1538 felec = _mm_mul_ps(velec,rinvsq02);
1542 fscal = _mm_andnot_ps(dummy_mask,fscal);
1544 /* Calculate temporary vectorial force */
1545 tx = _mm_mul_ps(fscal,dx02);
1546 ty = _mm_mul_ps(fscal,dy02);
1547 tz = _mm_mul_ps(fscal,dz02);
1549 /* Update vectorial force */
1550 fix0 = _mm_add_ps(fix0,tx);
1551 fiy0 = _mm_add_ps(fiy0,ty);
1552 fiz0 = _mm_add_ps(fiz0,tz);
1554 fjx2 = _mm_add_ps(fjx2,tx);
1555 fjy2 = _mm_add_ps(fjy2,ty);
1556 fjz2 = _mm_add_ps(fjz2,tz);
1558 /**************************
1559 * CALCULATE INTERACTIONS *
1560 **************************/
1562 /* COULOMB ELECTROSTATICS */
1563 velec = _mm_mul_ps(qq10,rinv10);
1564 felec = _mm_mul_ps(velec,rinvsq10);
1568 fscal = _mm_andnot_ps(dummy_mask,fscal);
1570 /* Calculate temporary vectorial force */
1571 tx = _mm_mul_ps(fscal,dx10);
1572 ty = _mm_mul_ps(fscal,dy10);
1573 tz = _mm_mul_ps(fscal,dz10);
1575 /* Update vectorial force */
1576 fix1 = _mm_add_ps(fix1,tx);
1577 fiy1 = _mm_add_ps(fiy1,ty);
1578 fiz1 = _mm_add_ps(fiz1,tz);
1580 fjx0 = _mm_add_ps(fjx0,tx);
1581 fjy0 = _mm_add_ps(fjy0,ty);
1582 fjz0 = _mm_add_ps(fjz0,tz);
1584 /**************************
1585 * CALCULATE INTERACTIONS *
1586 **************************/
1588 /* COULOMB ELECTROSTATICS */
1589 velec = _mm_mul_ps(qq11,rinv11);
1590 felec = _mm_mul_ps(velec,rinvsq11);
1594 fscal = _mm_andnot_ps(dummy_mask,fscal);
1596 /* Calculate temporary vectorial force */
1597 tx = _mm_mul_ps(fscal,dx11);
1598 ty = _mm_mul_ps(fscal,dy11);
1599 tz = _mm_mul_ps(fscal,dz11);
1601 /* Update vectorial force */
1602 fix1 = _mm_add_ps(fix1,tx);
1603 fiy1 = _mm_add_ps(fiy1,ty);
1604 fiz1 = _mm_add_ps(fiz1,tz);
1606 fjx1 = _mm_add_ps(fjx1,tx);
1607 fjy1 = _mm_add_ps(fjy1,ty);
1608 fjz1 = _mm_add_ps(fjz1,tz);
1610 /**************************
1611 * CALCULATE INTERACTIONS *
1612 **************************/
1614 /* COULOMB ELECTROSTATICS */
1615 velec = _mm_mul_ps(qq12,rinv12);
1616 felec = _mm_mul_ps(velec,rinvsq12);
1620 fscal = _mm_andnot_ps(dummy_mask,fscal);
1622 /* Calculate temporary vectorial force */
1623 tx = _mm_mul_ps(fscal,dx12);
1624 ty = _mm_mul_ps(fscal,dy12);
1625 tz = _mm_mul_ps(fscal,dz12);
1627 /* Update vectorial force */
1628 fix1 = _mm_add_ps(fix1,tx);
1629 fiy1 = _mm_add_ps(fiy1,ty);
1630 fiz1 = _mm_add_ps(fiz1,tz);
1632 fjx2 = _mm_add_ps(fjx2,tx);
1633 fjy2 = _mm_add_ps(fjy2,ty);
1634 fjz2 = _mm_add_ps(fjz2,tz);
1636 /**************************
1637 * CALCULATE INTERACTIONS *
1638 **************************/
1640 /* COULOMB ELECTROSTATICS */
1641 velec = _mm_mul_ps(qq20,rinv20);
1642 felec = _mm_mul_ps(velec,rinvsq20);
1646 fscal = _mm_andnot_ps(dummy_mask,fscal);
1648 /* Calculate temporary vectorial force */
1649 tx = _mm_mul_ps(fscal,dx20);
1650 ty = _mm_mul_ps(fscal,dy20);
1651 tz = _mm_mul_ps(fscal,dz20);
1653 /* Update vectorial force */
1654 fix2 = _mm_add_ps(fix2,tx);
1655 fiy2 = _mm_add_ps(fiy2,ty);
1656 fiz2 = _mm_add_ps(fiz2,tz);
1658 fjx0 = _mm_add_ps(fjx0,tx);
1659 fjy0 = _mm_add_ps(fjy0,ty);
1660 fjz0 = _mm_add_ps(fjz0,tz);
1662 /**************************
1663 * CALCULATE INTERACTIONS *
1664 **************************/
1666 /* COULOMB ELECTROSTATICS */
1667 velec = _mm_mul_ps(qq21,rinv21);
1668 felec = _mm_mul_ps(velec,rinvsq21);
1672 fscal = _mm_andnot_ps(dummy_mask,fscal);
1674 /* Calculate temporary vectorial force */
1675 tx = _mm_mul_ps(fscal,dx21);
1676 ty = _mm_mul_ps(fscal,dy21);
1677 tz = _mm_mul_ps(fscal,dz21);
1679 /* Update vectorial force */
1680 fix2 = _mm_add_ps(fix2,tx);
1681 fiy2 = _mm_add_ps(fiy2,ty);
1682 fiz2 = _mm_add_ps(fiz2,tz);
1684 fjx1 = _mm_add_ps(fjx1,tx);
1685 fjy1 = _mm_add_ps(fjy1,ty);
1686 fjz1 = _mm_add_ps(fjz1,tz);
1688 /**************************
1689 * CALCULATE INTERACTIONS *
1690 **************************/
1692 /* COULOMB ELECTROSTATICS */
1693 velec = _mm_mul_ps(qq22,rinv22);
1694 felec = _mm_mul_ps(velec,rinvsq22);
1698 fscal = _mm_andnot_ps(dummy_mask,fscal);
1700 /* Calculate temporary vectorial force */
1701 tx = _mm_mul_ps(fscal,dx22);
1702 ty = _mm_mul_ps(fscal,dy22);
1703 tz = _mm_mul_ps(fscal,dz22);
1705 /* Update vectorial force */
1706 fix2 = _mm_add_ps(fix2,tx);
1707 fiy2 = _mm_add_ps(fiy2,ty);
1708 fiz2 = _mm_add_ps(fiz2,tz);
1710 fjx2 = _mm_add_ps(fjx2,tx);
1711 fjy2 = _mm_add_ps(fjy2,ty);
1712 fjz2 = _mm_add_ps(fjz2,tz);
1714 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1715 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1716 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1717 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1719 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1720 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1722 /* Inner loop uses 243 flops */
1725 /* End of innermost loop */
1727 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1728 f+i_coord_offset,fshift+i_shift_offset);
1730 /* Increment number of inner iterations */
1731 inneriter += j_index_end - j_index_start;
1733 /* Outer loop uses 18 flops */
1736 /* Increment number of outer iterations */
1739 /* Update outer/inner flops */
1741 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_F,outeriter*18 + inneriter*243);