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36 * Note: this file was generated by the GROMACS sse4_1_single kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
46 #include "gromacs/math/vec.h"
49 #include "gromacs/simd/math_x86_sse4_1_single.h"
50 #include "kernelutil_x86_sse4_1_single.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwNone_GeomW3W3_VF_sse4_1_single
54 * Electrostatics interaction: Coulomb
55 * VdW interaction: None
56 * Geometry: Water3-Water3
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecCoul_VdwNone_GeomW3W3_VF_sse4_1_single
61 (t_nblist * gmx_restrict nlist,
62 rvec * gmx_restrict xx,
63 rvec * gmx_restrict ff,
64 t_forcerec * gmx_restrict fr,
65 t_mdatoms * gmx_restrict mdatoms,
66 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
67 t_nrnb * gmx_restrict nrnb)
69 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
70 * just 0 for non-waters.
71 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
72 * jnr indices corresponding to data put in the four positions in the SIMD register.
74 int i_shift_offset,i_coord_offset,outeriter,inneriter;
75 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
76 int jnrA,jnrB,jnrC,jnrD;
77 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
78 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
79 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
81 real *shiftvec,*fshift,*x,*f;
82 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
84 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
86 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
88 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
90 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
91 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
92 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
93 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
94 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
95 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
96 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
97 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
98 __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
99 __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
100 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
101 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
102 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
103 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
104 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
105 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
106 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
108 __m128 dummy_mask,cutoff_mask;
109 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
110 __m128 one = _mm_set1_ps(1.0);
111 __m128 two = _mm_set1_ps(2.0);
117 jindex = nlist->jindex;
119 shiftidx = nlist->shift;
121 shiftvec = fr->shift_vec[0];
122 fshift = fr->fshift[0];
123 facel = _mm_set1_ps(fr->epsfac);
124 charge = mdatoms->chargeA;
126 /* Setup water-specific parameters */
127 inr = nlist->iinr[0];
128 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
129 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
130 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
132 jq0 = _mm_set1_ps(charge[inr+0]);
133 jq1 = _mm_set1_ps(charge[inr+1]);
134 jq2 = _mm_set1_ps(charge[inr+2]);
135 qq00 = _mm_mul_ps(iq0,jq0);
136 qq01 = _mm_mul_ps(iq0,jq1);
137 qq02 = _mm_mul_ps(iq0,jq2);
138 qq10 = _mm_mul_ps(iq1,jq0);
139 qq11 = _mm_mul_ps(iq1,jq1);
140 qq12 = _mm_mul_ps(iq1,jq2);
141 qq20 = _mm_mul_ps(iq2,jq0);
142 qq21 = _mm_mul_ps(iq2,jq1);
143 qq22 = _mm_mul_ps(iq2,jq2);
145 /* Avoid stupid compiler warnings */
146 jnrA = jnrB = jnrC = jnrD = 0;
155 for(iidx=0;iidx<4*DIM;iidx++)
160 /* Start outer loop over neighborlists */
161 for(iidx=0; iidx<nri; iidx++)
163 /* Load shift vector for this list */
164 i_shift_offset = DIM*shiftidx[iidx];
166 /* Load limits for loop over neighbors */
167 j_index_start = jindex[iidx];
168 j_index_end = jindex[iidx+1];
170 /* Get outer coordinate index */
172 i_coord_offset = DIM*inr;
174 /* Load i particle coords and add shift vector */
175 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
176 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
178 fix0 = _mm_setzero_ps();
179 fiy0 = _mm_setzero_ps();
180 fiz0 = _mm_setzero_ps();
181 fix1 = _mm_setzero_ps();
182 fiy1 = _mm_setzero_ps();
183 fiz1 = _mm_setzero_ps();
184 fix2 = _mm_setzero_ps();
185 fiy2 = _mm_setzero_ps();
186 fiz2 = _mm_setzero_ps();
188 /* Reset potential sums */
189 velecsum = _mm_setzero_ps();
191 /* Start inner kernel loop */
192 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
195 /* Get j neighbor index, and coordinate index */
200 j_coord_offsetA = DIM*jnrA;
201 j_coord_offsetB = DIM*jnrB;
202 j_coord_offsetC = DIM*jnrC;
203 j_coord_offsetD = DIM*jnrD;
205 /* load j atom coordinates */
206 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
207 x+j_coord_offsetC,x+j_coord_offsetD,
208 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
210 /* Calculate displacement vector */
211 dx00 = _mm_sub_ps(ix0,jx0);
212 dy00 = _mm_sub_ps(iy0,jy0);
213 dz00 = _mm_sub_ps(iz0,jz0);
214 dx01 = _mm_sub_ps(ix0,jx1);
215 dy01 = _mm_sub_ps(iy0,jy1);
216 dz01 = _mm_sub_ps(iz0,jz1);
217 dx02 = _mm_sub_ps(ix0,jx2);
218 dy02 = _mm_sub_ps(iy0,jy2);
219 dz02 = _mm_sub_ps(iz0,jz2);
220 dx10 = _mm_sub_ps(ix1,jx0);
221 dy10 = _mm_sub_ps(iy1,jy0);
222 dz10 = _mm_sub_ps(iz1,jz0);
223 dx11 = _mm_sub_ps(ix1,jx1);
224 dy11 = _mm_sub_ps(iy1,jy1);
225 dz11 = _mm_sub_ps(iz1,jz1);
226 dx12 = _mm_sub_ps(ix1,jx2);
227 dy12 = _mm_sub_ps(iy1,jy2);
228 dz12 = _mm_sub_ps(iz1,jz2);
229 dx20 = _mm_sub_ps(ix2,jx0);
230 dy20 = _mm_sub_ps(iy2,jy0);
231 dz20 = _mm_sub_ps(iz2,jz0);
232 dx21 = _mm_sub_ps(ix2,jx1);
233 dy21 = _mm_sub_ps(iy2,jy1);
234 dz21 = _mm_sub_ps(iz2,jz1);
235 dx22 = _mm_sub_ps(ix2,jx2);
236 dy22 = _mm_sub_ps(iy2,jy2);
237 dz22 = _mm_sub_ps(iz2,jz2);
239 /* Calculate squared distance and things based on it */
240 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
241 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
242 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
243 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
244 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
245 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
246 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
247 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
248 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
250 rinv00 = gmx_mm_invsqrt_ps(rsq00);
251 rinv01 = gmx_mm_invsqrt_ps(rsq01);
252 rinv02 = gmx_mm_invsqrt_ps(rsq02);
253 rinv10 = gmx_mm_invsqrt_ps(rsq10);
254 rinv11 = gmx_mm_invsqrt_ps(rsq11);
255 rinv12 = gmx_mm_invsqrt_ps(rsq12);
256 rinv20 = gmx_mm_invsqrt_ps(rsq20);
257 rinv21 = gmx_mm_invsqrt_ps(rsq21);
258 rinv22 = gmx_mm_invsqrt_ps(rsq22);
260 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
261 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
262 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
263 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
264 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
265 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
266 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
267 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
268 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
270 fjx0 = _mm_setzero_ps();
271 fjy0 = _mm_setzero_ps();
272 fjz0 = _mm_setzero_ps();
273 fjx1 = _mm_setzero_ps();
274 fjy1 = _mm_setzero_ps();
275 fjz1 = _mm_setzero_ps();
276 fjx2 = _mm_setzero_ps();
277 fjy2 = _mm_setzero_ps();
278 fjz2 = _mm_setzero_ps();
280 /**************************
281 * CALCULATE INTERACTIONS *
282 **************************/
284 /* COULOMB ELECTROSTATICS */
285 velec = _mm_mul_ps(qq00,rinv00);
286 felec = _mm_mul_ps(velec,rinvsq00);
288 /* Update potential sum for this i atom from the interaction with this j atom. */
289 velecsum = _mm_add_ps(velecsum,velec);
293 /* Calculate temporary vectorial force */
294 tx = _mm_mul_ps(fscal,dx00);
295 ty = _mm_mul_ps(fscal,dy00);
296 tz = _mm_mul_ps(fscal,dz00);
298 /* Update vectorial force */
299 fix0 = _mm_add_ps(fix0,tx);
300 fiy0 = _mm_add_ps(fiy0,ty);
301 fiz0 = _mm_add_ps(fiz0,tz);
303 fjx0 = _mm_add_ps(fjx0,tx);
304 fjy0 = _mm_add_ps(fjy0,ty);
305 fjz0 = _mm_add_ps(fjz0,tz);
307 /**************************
308 * CALCULATE INTERACTIONS *
309 **************************/
311 /* COULOMB ELECTROSTATICS */
312 velec = _mm_mul_ps(qq01,rinv01);
313 felec = _mm_mul_ps(velec,rinvsq01);
315 /* Update potential sum for this i atom from the interaction with this j atom. */
316 velecsum = _mm_add_ps(velecsum,velec);
320 /* Calculate temporary vectorial force */
321 tx = _mm_mul_ps(fscal,dx01);
322 ty = _mm_mul_ps(fscal,dy01);
323 tz = _mm_mul_ps(fscal,dz01);
325 /* Update vectorial force */
326 fix0 = _mm_add_ps(fix0,tx);
327 fiy0 = _mm_add_ps(fiy0,ty);
328 fiz0 = _mm_add_ps(fiz0,tz);
330 fjx1 = _mm_add_ps(fjx1,tx);
331 fjy1 = _mm_add_ps(fjy1,ty);
332 fjz1 = _mm_add_ps(fjz1,tz);
334 /**************************
335 * CALCULATE INTERACTIONS *
336 **************************/
338 /* COULOMB ELECTROSTATICS */
339 velec = _mm_mul_ps(qq02,rinv02);
340 felec = _mm_mul_ps(velec,rinvsq02);
342 /* Update potential sum for this i atom from the interaction with this j atom. */
343 velecsum = _mm_add_ps(velecsum,velec);
347 /* Calculate temporary vectorial force */
348 tx = _mm_mul_ps(fscal,dx02);
349 ty = _mm_mul_ps(fscal,dy02);
350 tz = _mm_mul_ps(fscal,dz02);
352 /* Update vectorial force */
353 fix0 = _mm_add_ps(fix0,tx);
354 fiy0 = _mm_add_ps(fiy0,ty);
355 fiz0 = _mm_add_ps(fiz0,tz);
357 fjx2 = _mm_add_ps(fjx2,tx);
358 fjy2 = _mm_add_ps(fjy2,ty);
359 fjz2 = _mm_add_ps(fjz2,tz);
361 /**************************
362 * CALCULATE INTERACTIONS *
363 **************************/
365 /* COULOMB ELECTROSTATICS */
366 velec = _mm_mul_ps(qq10,rinv10);
367 felec = _mm_mul_ps(velec,rinvsq10);
369 /* Update potential sum for this i atom from the interaction with this j atom. */
370 velecsum = _mm_add_ps(velecsum,velec);
374 /* Calculate temporary vectorial force */
375 tx = _mm_mul_ps(fscal,dx10);
376 ty = _mm_mul_ps(fscal,dy10);
377 tz = _mm_mul_ps(fscal,dz10);
379 /* Update vectorial force */
380 fix1 = _mm_add_ps(fix1,tx);
381 fiy1 = _mm_add_ps(fiy1,ty);
382 fiz1 = _mm_add_ps(fiz1,tz);
384 fjx0 = _mm_add_ps(fjx0,tx);
385 fjy0 = _mm_add_ps(fjy0,ty);
386 fjz0 = _mm_add_ps(fjz0,tz);
388 /**************************
389 * CALCULATE INTERACTIONS *
390 **************************/
392 /* COULOMB ELECTROSTATICS */
393 velec = _mm_mul_ps(qq11,rinv11);
394 felec = _mm_mul_ps(velec,rinvsq11);
396 /* Update potential sum for this i atom from the interaction with this j atom. */
397 velecsum = _mm_add_ps(velecsum,velec);
401 /* Calculate temporary vectorial force */
402 tx = _mm_mul_ps(fscal,dx11);
403 ty = _mm_mul_ps(fscal,dy11);
404 tz = _mm_mul_ps(fscal,dz11);
406 /* Update vectorial force */
407 fix1 = _mm_add_ps(fix1,tx);
408 fiy1 = _mm_add_ps(fiy1,ty);
409 fiz1 = _mm_add_ps(fiz1,tz);
411 fjx1 = _mm_add_ps(fjx1,tx);
412 fjy1 = _mm_add_ps(fjy1,ty);
413 fjz1 = _mm_add_ps(fjz1,tz);
415 /**************************
416 * CALCULATE INTERACTIONS *
417 **************************/
419 /* COULOMB ELECTROSTATICS */
420 velec = _mm_mul_ps(qq12,rinv12);
421 felec = _mm_mul_ps(velec,rinvsq12);
423 /* Update potential sum for this i atom from the interaction with this j atom. */
424 velecsum = _mm_add_ps(velecsum,velec);
428 /* Calculate temporary vectorial force */
429 tx = _mm_mul_ps(fscal,dx12);
430 ty = _mm_mul_ps(fscal,dy12);
431 tz = _mm_mul_ps(fscal,dz12);
433 /* Update vectorial force */
434 fix1 = _mm_add_ps(fix1,tx);
435 fiy1 = _mm_add_ps(fiy1,ty);
436 fiz1 = _mm_add_ps(fiz1,tz);
438 fjx2 = _mm_add_ps(fjx2,tx);
439 fjy2 = _mm_add_ps(fjy2,ty);
440 fjz2 = _mm_add_ps(fjz2,tz);
442 /**************************
443 * CALCULATE INTERACTIONS *
444 **************************/
446 /* COULOMB ELECTROSTATICS */
447 velec = _mm_mul_ps(qq20,rinv20);
448 felec = _mm_mul_ps(velec,rinvsq20);
450 /* Update potential sum for this i atom from the interaction with this j atom. */
451 velecsum = _mm_add_ps(velecsum,velec);
455 /* Calculate temporary vectorial force */
456 tx = _mm_mul_ps(fscal,dx20);
457 ty = _mm_mul_ps(fscal,dy20);
458 tz = _mm_mul_ps(fscal,dz20);
460 /* Update vectorial force */
461 fix2 = _mm_add_ps(fix2,tx);
462 fiy2 = _mm_add_ps(fiy2,ty);
463 fiz2 = _mm_add_ps(fiz2,tz);
465 fjx0 = _mm_add_ps(fjx0,tx);
466 fjy0 = _mm_add_ps(fjy0,ty);
467 fjz0 = _mm_add_ps(fjz0,tz);
469 /**************************
470 * CALCULATE INTERACTIONS *
471 **************************/
473 /* COULOMB ELECTROSTATICS */
474 velec = _mm_mul_ps(qq21,rinv21);
475 felec = _mm_mul_ps(velec,rinvsq21);
477 /* Update potential sum for this i atom from the interaction with this j atom. */
478 velecsum = _mm_add_ps(velecsum,velec);
482 /* Calculate temporary vectorial force */
483 tx = _mm_mul_ps(fscal,dx21);
484 ty = _mm_mul_ps(fscal,dy21);
485 tz = _mm_mul_ps(fscal,dz21);
487 /* Update vectorial force */
488 fix2 = _mm_add_ps(fix2,tx);
489 fiy2 = _mm_add_ps(fiy2,ty);
490 fiz2 = _mm_add_ps(fiz2,tz);
492 fjx1 = _mm_add_ps(fjx1,tx);
493 fjy1 = _mm_add_ps(fjy1,ty);
494 fjz1 = _mm_add_ps(fjz1,tz);
496 /**************************
497 * CALCULATE INTERACTIONS *
498 **************************/
500 /* COULOMB ELECTROSTATICS */
501 velec = _mm_mul_ps(qq22,rinv22);
502 felec = _mm_mul_ps(velec,rinvsq22);
504 /* Update potential sum for this i atom from the interaction with this j atom. */
505 velecsum = _mm_add_ps(velecsum,velec);
509 /* Calculate temporary vectorial force */
510 tx = _mm_mul_ps(fscal,dx22);
511 ty = _mm_mul_ps(fscal,dy22);
512 tz = _mm_mul_ps(fscal,dz22);
514 /* Update vectorial force */
515 fix2 = _mm_add_ps(fix2,tx);
516 fiy2 = _mm_add_ps(fiy2,ty);
517 fiz2 = _mm_add_ps(fiz2,tz);
519 fjx2 = _mm_add_ps(fjx2,tx);
520 fjy2 = _mm_add_ps(fjy2,ty);
521 fjz2 = _mm_add_ps(fjz2,tz);
523 fjptrA = f+j_coord_offsetA;
524 fjptrB = f+j_coord_offsetB;
525 fjptrC = f+j_coord_offsetC;
526 fjptrD = f+j_coord_offsetD;
528 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
529 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
531 /* Inner loop uses 252 flops */
537 /* Get j neighbor index, and coordinate index */
538 jnrlistA = jjnr[jidx];
539 jnrlistB = jjnr[jidx+1];
540 jnrlistC = jjnr[jidx+2];
541 jnrlistD = jjnr[jidx+3];
542 /* Sign of each element will be negative for non-real atoms.
543 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
544 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
546 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
547 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
548 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
549 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
550 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
551 j_coord_offsetA = DIM*jnrA;
552 j_coord_offsetB = DIM*jnrB;
553 j_coord_offsetC = DIM*jnrC;
554 j_coord_offsetD = DIM*jnrD;
556 /* load j atom coordinates */
557 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
558 x+j_coord_offsetC,x+j_coord_offsetD,
559 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
561 /* Calculate displacement vector */
562 dx00 = _mm_sub_ps(ix0,jx0);
563 dy00 = _mm_sub_ps(iy0,jy0);
564 dz00 = _mm_sub_ps(iz0,jz0);
565 dx01 = _mm_sub_ps(ix0,jx1);
566 dy01 = _mm_sub_ps(iy0,jy1);
567 dz01 = _mm_sub_ps(iz0,jz1);
568 dx02 = _mm_sub_ps(ix0,jx2);
569 dy02 = _mm_sub_ps(iy0,jy2);
570 dz02 = _mm_sub_ps(iz0,jz2);
571 dx10 = _mm_sub_ps(ix1,jx0);
572 dy10 = _mm_sub_ps(iy1,jy0);
573 dz10 = _mm_sub_ps(iz1,jz0);
574 dx11 = _mm_sub_ps(ix1,jx1);
575 dy11 = _mm_sub_ps(iy1,jy1);
576 dz11 = _mm_sub_ps(iz1,jz1);
577 dx12 = _mm_sub_ps(ix1,jx2);
578 dy12 = _mm_sub_ps(iy1,jy2);
579 dz12 = _mm_sub_ps(iz1,jz2);
580 dx20 = _mm_sub_ps(ix2,jx0);
581 dy20 = _mm_sub_ps(iy2,jy0);
582 dz20 = _mm_sub_ps(iz2,jz0);
583 dx21 = _mm_sub_ps(ix2,jx1);
584 dy21 = _mm_sub_ps(iy2,jy1);
585 dz21 = _mm_sub_ps(iz2,jz1);
586 dx22 = _mm_sub_ps(ix2,jx2);
587 dy22 = _mm_sub_ps(iy2,jy2);
588 dz22 = _mm_sub_ps(iz2,jz2);
590 /* Calculate squared distance and things based on it */
591 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
592 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
593 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
594 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
595 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
596 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
597 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
598 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
599 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
601 rinv00 = gmx_mm_invsqrt_ps(rsq00);
602 rinv01 = gmx_mm_invsqrt_ps(rsq01);
603 rinv02 = gmx_mm_invsqrt_ps(rsq02);
604 rinv10 = gmx_mm_invsqrt_ps(rsq10);
605 rinv11 = gmx_mm_invsqrt_ps(rsq11);
606 rinv12 = gmx_mm_invsqrt_ps(rsq12);
607 rinv20 = gmx_mm_invsqrt_ps(rsq20);
608 rinv21 = gmx_mm_invsqrt_ps(rsq21);
609 rinv22 = gmx_mm_invsqrt_ps(rsq22);
611 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
612 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
613 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
614 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
615 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
616 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
617 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
618 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
619 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
621 fjx0 = _mm_setzero_ps();
622 fjy0 = _mm_setzero_ps();
623 fjz0 = _mm_setzero_ps();
624 fjx1 = _mm_setzero_ps();
625 fjy1 = _mm_setzero_ps();
626 fjz1 = _mm_setzero_ps();
627 fjx2 = _mm_setzero_ps();
628 fjy2 = _mm_setzero_ps();
629 fjz2 = _mm_setzero_ps();
631 /**************************
632 * CALCULATE INTERACTIONS *
633 **************************/
635 /* COULOMB ELECTROSTATICS */
636 velec = _mm_mul_ps(qq00,rinv00);
637 felec = _mm_mul_ps(velec,rinvsq00);
639 /* Update potential sum for this i atom from the interaction with this j atom. */
640 velec = _mm_andnot_ps(dummy_mask,velec);
641 velecsum = _mm_add_ps(velecsum,velec);
645 fscal = _mm_andnot_ps(dummy_mask,fscal);
647 /* Calculate temporary vectorial force */
648 tx = _mm_mul_ps(fscal,dx00);
649 ty = _mm_mul_ps(fscal,dy00);
650 tz = _mm_mul_ps(fscal,dz00);
652 /* Update vectorial force */
653 fix0 = _mm_add_ps(fix0,tx);
654 fiy0 = _mm_add_ps(fiy0,ty);
655 fiz0 = _mm_add_ps(fiz0,tz);
657 fjx0 = _mm_add_ps(fjx0,tx);
658 fjy0 = _mm_add_ps(fjy0,ty);
659 fjz0 = _mm_add_ps(fjz0,tz);
661 /**************************
662 * CALCULATE INTERACTIONS *
663 **************************/
665 /* COULOMB ELECTROSTATICS */
666 velec = _mm_mul_ps(qq01,rinv01);
667 felec = _mm_mul_ps(velec,rinvsq01);
669 /* Update potential sum for this i atom from the interaction with this j atom. */
670 velec = _mm_andnot_ps(dummy_mask,velec);
671 velecsum = _mm_add_ps(velecsum,velec);
675 fscal = _mm_andnot_ps(dummy_mask,fscal);
677 /* Calculate temporary vectorial force */
678 tx = _mm_mul_ps(fscal,dx01);
679 ty = _mm_mul_ps(fscal,dy01);
680 tz = _mm_mul_ps(fscal,dz01);
682 /* Update vectorial force */
683 fix0 = _mm_add_ps(fix0,tx);
684 fiy0 = _mm_add_ps(fiy0,ty);
685 fiz0 = _mm_add_ps(fiz0,tz);
687 fjx1 = _mm_add_ps(fjx1,tx);
688 fjy1 = _mm_add_ps(fjy1,ty);
689 fjz1 = _mm_add_ps(fjz1,tz);
691 /**************************
692 * CALCULATE INTERACTIONS *
693 **************************/
695 /* COULOMB ELECTROSTATICS */
696 velec = _mm_mul_ps(qq02,rinv02);
697 felec = _mm_mul_ps(velec,rinvsq02);
699 /* Update potential sum for this i atom from the interaction with this j atom. */
700 velec = _mm_andnot_ps(dummy_mask,velec);
701 velecsum = _mm_add_ps(velecsum,velec);
705 fscal = _mm_andnot_ps(dummy_mask,fscal);
707 /* Calculate temporary vectorial force */
708 tx = _mm_mul_ps(fscal,dx02);
709 ty = _mm_mul_ps(fscal,dy02);
710 tz = _mm_mul_ps(fscal,dz02);
712 /* Update vectorial force */
713 fix0 = _mm_add_ps(fix0,tx);
714 fiy0 = _mm_add_ps(fiy0,ty);
715 fiz0 = _mm_add_ps(fiz0,tz);
717 fjx2 = _mm_add_ps(fjx2,tx);
718 fjy2 = _mm_add_ps(fjy2,ty);
719 fjz2 = _mm_add_ps(fjz2,tz);
721 /**************************
722 * CALCULATE INTERACTIONS *
723 **************************/
725 /* COULOMB ELECTROSTATICS */
726 velec = _mm_mul_ps(qq10,rinv10);
727 felec = _mm_mul_ps(velec,rinvsq10);
729 /* Update potential sum for this i atom from the interaction with this j atom. */
730 velec = _mm_andnot_ps(dummy_mask,velec);
731 velecsum = _mm_add_ps(velecsum,velec);
735 fscal = _mm_andnot_ps(dummy_mask,fscal);
737 /* Calculate temporary vectorial force */
738 tx = _mm_mul_ps(fscal,dx10);
739 ty = _mm_mul_ps(fscal,dy10);
740 tz = _mm_mul_ps(fscal,dz10);
742 /* Update vectorial force */
743 fix1 = _mm_add_ps(fix1,tx);
744 fiy1 = _mm_add_ps(fiy1,ty);
745 fiz1 = _mm_add_ps(fiz1,tz);
747 fjx0 = _mm_add_ps(fjx0,tx);
748 fjy0 = _mm_add_ps(fjy0,ty);
749 fjz0 = _mm_add_ps(fjz0,tz);
751 /**************************
752 * CALCULATE INTERACTIONS *
753 **************************/
755 /* COULOMB ELECTROSTATICS */
756 velec = _mm_mul_ps(qq11,rinv11);
757 felec = _mm_mul_ps(velec,rinvsq11);
759 /* Update potential sum for this i atom from the interaction with this j atom. */
760 velec = _mm_andnot_ps(dummy_mask,velec);
761 velecsum = _mm_add_ps(velecsum,velec);
765 fscal = _mm_andnot_ps(dummy_mask,fscal);
767 /* Calculate temporary vectorial force */
768 tx = _mm_mul_ps(fscal,dx11);
769 ty = _mm_mul_ps(fscal,dy11);
770 tz = _mm_mul_ps(fscal,dz11);
772 /* Update vectorial force */
773 fix1 = _mm_add_ps(fix1,tx);
774 fiy1 = _mm_add_ps(fiy1,ty);
775 fiz1 = _mm_add_ps(fiz1,tz);
777 fjx1 = _mm_add_ps(fjx1,tx);
778 fjy1 = _mm_add_ps(fjy1,ty);
779 fjz1 = _mm_add_ps(fjz1,tz);
781 /**************************
782 * CALCULATE INTERACTIONS *
783 **************************/
785 /* COULOMB ELECTROSTATICS */
786 velec = _mm_mul_ps(qq12,rinv12);
787 felec = _mm_mul_ps(velec,rinvsq12);
789 /* Update potential sum for this i atom from the interaction with this j atom. */
790 velec = _mm_andnot_ps(dummy_mask,velec);
791 velecsum = _mm_add_ps(velecsum,velec);
795 fscal = _mm_andnot_ps(dummy_mask,fscal);
797 /* Calculate temporary vectorial force */
798 tx = _mm_mul_ps(fscal,dx12);
799 ty = _mm_mul_ps(fscal,dy12);
800 tz = _mm_mul_ps(fscal,dz12);
802 /* Update vectorial force */
803 fix1 = _mm_add_ps(fix1,tx);
804 fiy1 = _mm_add_ps(fiy1,ty);
805 fiz1 = _mm_add_ps(fiz1,tz);
807 fjx2 = _mm_add_ps(fjx2,tx);
808 fjy2 = _mm_add_ps(fjy2,ty);
809 fjz2 = _mm_add_ps(fjz2,tz);
811 /**************************
812 * CALCULATE INTERACTIONS *
813 **************************/
815 /* COULOMB ELECTROSTATICS */
816 velec = _mm_mul_ps(qq20,rinv20);
817 felec = _mm_mul_ps(velec,rinvsq20);
819 /* Update potential sum for this i atom from the interaction with this j atom. */
820 velec = _mm_andnot_ps(dummy_mask,velec);
821 velecsum = _mm_add_ps(velecsum,velec);
825 fscal = _mm_andnot_ps(dummy_mask,fscal);
827 /* Calculate temporary vectorial force */
828 tx = _mm_mul_ps(fscal,dx20);
829 ty = _mm_mul_ps(fscal,dy20);
830 tz = _mm_mul_ps(fscal,dz20);
832 /* Update vectorial force */
833 fix2 = _mm_add_ps(fix2,tx);
834 fiy2 = _mm_add_ps(fiy2,ty);
835 fiz2 = _mm_add_ps(fiz2,tz);
837 fjx0 = _mm_add_ps(fjx0,tx);
838 fjy0 = _mm_add_ps(fjy0,ty);
839 fjz0 = _mm_add_ps(fjz0,tz);
841 /**************************
842 * CALCULATE INTERACTIONS *
843 **************************/
845 /* COULOMB ELECTROSTATICS */
846 velec = _mm_mul_ps(qq21,rinv21);
847 felec = _mm_mul_ps(velec,rinvsq21);
849 /* Update potential sum for this i atom from the interaction with this j atom. */
850 velec = _mm_andnot_ps(dummy_mask,velec);
851 velecsum = _mm_add_ps(velecsum,velec);
855 fscal = _mm_andnot_ps(dummy_mask,fscal);
857 /* Calculate temporary vectorial force */
858 tx = _mm_mul_ps(fscal,dx21);
859 ty = _mm_mul_ps(fscal,dy21);
860 tz = _mm_mul_ps(fscal,dz21);
862 /* Update vectorial force */
863 fix2 = _mm_add_ps(fix2,tx);
864 fiy2 = _mm_add_ps(fiy2,ty);
865 fiz2 = _mm_add_ps(fiz2,tz);
867 fjx1 = _mm_add_ps(fjx1,tx);
868 fjy1 = _mm_add_ps(fjy1,ty);
869 fjz1 = _mm_add_ps(fjz1,tz);
871 /**************************
872 * CALCULATE INTERACTIONS *
873 **************************/
875 /* COULOMB ELECTROSTATICS */
876 velec = _mm_mul_ps(qq22,rinv22);
877 felec = _mm_mul_ps(velec,rinvsq22);
879 /* Update potential sum for this i atom from the interaction with this j atom. */
880 velec = _mm_andnot_ps(dummy_mask,velec);
881 velecsum = _mm_add_ps(velecsum,velec);
885 fscal = _mm_andnot_ps(dummy_mask,fscal);
887 /* Calculate temporary vectorial force */
888 tx = _mm_mul_ps(fscal,dx22);
889 ty = _mm_mul_ps(fscal,dy22);
890 tz = _mm_mul_ps(fscal,dz22);
892 /* Update vectorial force */
893 fix2 = _mm_add_ps(fix2,tx);
894 fiy2 = _mm_add_ps(fiy2,ty);
895 fiz2 = _mm_add_ps(fiz2,tz);
897 fjx2 = _mm_add_ps(fjx2,tx);
898 fjy2 = _mm_add_ps(fjy2,ty);
899 fjz2 = _mm_add_ps(fjz2,tz);
901 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
902 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
903 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
904 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
906 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
907 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
909 /* Inner loop uses 252 flops */
912 /* End of innermost loop */
914 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
915 f+i_coord_offset,fshift+i_shift_offset);
918 /* Update potential energies */
919 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
921 /* Increment number of inner iterations */
922 inneriter += j_index_end - j_index_start;
924 /* Outer loop uses 19 flops */
927 /* Increment number of outer iterations */
930 /* Update outer/inner flops */
932 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_VF,outeriter*19 + inneriter*252);
935 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwNone_GeomW3W3_F_sse4_1_single
936 * Electrostatics interaction: Coulomb
937 * VdW interaction: None
938 * Geometry: Water3-Water3
939 * Calculate force/pot: Force
942 nb_kernel_ElecCoul_VdwNone_GeomW3W3_F_sse4_1_single
943 (t_nblist * gmx_restrict nlist,
944 rvec * gmx_restrict xx,
945 rvec * gmx_restrict ff,
946 t_forcerec * gmx_restrict fr,
947 t_mdatoms * gmx_restrict mdatoms,
948 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
949 t_nrnb * gmx_restrict nrnb)
951 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
952 * just 0 for non-waters.
953 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
954 * jnr indices corresponding to data put in the four positions in the SIMD register.
956 int i_shift_offset,i_coord_offset,outeriter,inneriter;
957 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
958 int jnrA,jnrB,jnrC,jnrD;
959 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
960 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
961 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
963 real *shiftvec,*fshift,*x,*f;
964 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
966 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
968 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
970 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
972 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
973 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
974 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
975 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
976 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
977 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
978 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
979 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
980 __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
981 __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
982 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
983 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
984 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
985 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
986 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
987 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
988 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
990 __m128 dummy_mask,cutoff_mask;
991 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
992 __m128 one = _mm_set1_ps(1.0);
993 __m128 two = _mm_set1_ps(2.0);
999 jindex = nlist->jindex;
1001 shiftidx = nlist->shift;
1003 shiftvec = fr->shift_vec[0];
1004 fshift = fr->fshift[0];
1005 facel = _mm_set1_ps(fr->epsfac);
1006 charge = mdatoms->chargeA;
1008 /* Setup water-specific parameters */
1009 inr = nlist->iinr[0];
1010 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
1011 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1012 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1014 jq0 = _mm_set1_ps(charge[inr+0]);
1015 jq1 = _mm_set1_ps(charge[inr+1]);
1016 jq2 = _mm_set1_ps(charge[inr+2]);
1017 qq00 = _mm_mul_ps(iq0,jq0);
1018 qq01 = _mm_mul_ps(iq0,jq1);
1019 qq02 = _mm_mul_ps(iq0,jq2);
1020 qq10 = _mm_mul_ps(iq1,jq0);
1021 qq11 = _mm_mul_ps(iq1,jq1);
1022 qq12 = _mm_mul_ps(iq1,jq2);
1023 qq20 = _mm_mul_ps(iq2,jq0);
1024 qq21 = _mm_mul_ps(iq2,jq1);
1025 qq22 = _mm_mul_ps(iq2,jq2);
1027 /* Avoid stupid compiler warnings */
1028 jnrA = jnrB = jnrC = jnrD = 0;
1029 j_coord_offsetA = 0;
1030 j_coord_offsetB = 0;
1031 j_coord_offsetC = 0;
1032 j_coord_offsetD = 0;
1037 for(iidx=0;iidx<4*DIM;iidx++)
1039 scratch[iidx] = 0.0;
1042 /* Start outer loop over neighborlists */
1043 for(iidx=0; iidx<nri; iidx++)
1045 /* Load shift vector for this list */
1046 i_shift_offset = DIM*shiftidx[iidx];
1048 /* Load limits for loop over neighbors */
1049 j_index_start = jindex[iidx];
1050 j_index_end = jindex[iidx+1];
1052 /* Get outer coordinate index */
1054 i_coord_offset = DIM*inr;
1056 /* Load i particle coords and add shift vector */
1057 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1058 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1060 fix0 = _mm_setzero_ps();
1061 fiy0 = _mm_setzero_ps();
1062 fiz0 = _mm_setzero_ps();
1063 fix1 = _mm_setzero_ps();
1064 fiy1 = _mm_setzero_ps();
1065 fiz1 = _mm_setzero_ps();
1066 fix2 = _mm_setzero_ps();
1067 fiy2 = _mm_setzero_ps();
1068 fiz2 = _mm_setzero_ps();
1070 /* Start inner kernel loop */
1071 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1074 /* Get j neighbor index, and coordinate index */
1076 jnrB = jjnr[jidx+1];
1077 jnrC = jjnr[jidx+2];
1078 jnrD = jjnr[jidx+3];
1079 j_coord_offsetA = DIM*jnrA;
1080 j_coord_offsetB = DIM*jnrB;
1081 j_coord_offsetC = DIM*jnrC;
1082 j_coord_offsetD = DIM*jnrD;
1084 /* load j atom coordinates */
1085 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1086 x+j_coord_offsetC,x+j_coord_offsetD,
1087 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1089 /* Calculate displacement vector */
1090 dx00 = _mm_sub_ps(ix0,jx0);
1091 dy00 = _mm_sub_ps(iy0,jy0);
1092 dz00 = _mm_sub_ps(iz0,jz0);
1093 dx01 = _mm_sub_ps(ix0,jx1);
1094 dy01 = _mm_sub_ps(iy0,jy1);
1095 dz01 = _mm_sub_ps(iz0,jz1);
1096 dx02 = _mm_sub_ps(ix0,jx2);
1097 dy02 = _mm_sub_ps(iy0,jy2);
1098 dz02 = _mm_sub_ps(iz0,jz2);
1099 dx10 = _mm_sub_ps(ix1,jx0);
1100 dy10 = _mm_sub_ps(iy1,jy0);
1101 dz10 = _mm_sub_ps(iz1,jz0);
1102 dx11 = _mm_sub_ps(ix1,jx1);
1103 dy11 = _mm_sub_ps(iy1,jy1);
1104 dz11 = _mm_sub_ps(iz1,jz1);
1105 dx12 = _mm_sub_ps(ix1,jx2);
1106 dy12 = _mm_sub_ps(iy1,jy2);
1107 dz12 = _mm_sub_ps(iz1,jz2);
1108 dx20 = _mm_sub_ps(ix2,jx0);
1109 dy20 = _mm_sub_ps(iy2,jy0);
1110 dz20 = _mm_sub_ps(iz2,jz0);
1111 dx21 = _mm_sub_ps(ix2,jx1);
1112 dy21 = _mm_sub_ps(iy2,jy1);
1113 dz21 = _mm_sub_ps(iz2,jz1);
1114 dx22 = _mm_sub_ps(ix2,jx2);
1115 dy22 = _mm_sub_ps(iy2,jy2);
1116 dz22 = _mm_sub_ps(iz2,jz2);
1118 /* Calculate squared distance and things based on it */
1119 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1120 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1121 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1122 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1123 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1124 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1125 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1126 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1127 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1129 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1130 rinv01 = gmx_mm_invsqrt_ps(rsq01);
1131 rinv02 = gmx_mm_invsqrt_ps(rsq02);
1132 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1133 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1134 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1135 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1136 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1137 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1139 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1140 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
1141 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
1142 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1143 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1144 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1145 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1146 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1147 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1149 fjx0 = _mm_setzero_ps();
1150 fjy0 = _mm_setzero_ps();
1151 fjz0 = _mm_setzero_ps();
1152 fjx1 = _mm_setzero_ps();
1153 fjy1 = _mm_setzero_ps();
1154 fjz1 = _mm_setzero_ps();
1155 fjx2 = _mm_setzero_ps();
1156 fjy2 = _mm_setzero_ps();
1157 fjz2 = _mm_setzero_ps();
1159 /**************************
1160 * CALCULATE INTERACTIONS *
1161 **************************/
1163 /* COULOMB ELECTROSTATICS */
1164 velec = _mm_mul_ps(qq00,rinv00);
1165 felec = _mm_mul_ps(velec,rinvsq00);
1169 /* Calculate temporary vectorial force */
1170 tx = _mm_mul_ps(fscal,dx00);
1171 ty = _mm_mul_ps(fscal,dy00);
1172 tz = _mm_mul_ps(fscal,dz00);
1174 /* Update vectorial force */
1175 fix0 = _mm_add_ps(fix0,tx);
1176 fiy0 = _mm_add_ps(fiy0,ty);
1177 fiz0 = _mm_add_ps(fiz0,tz);
1179 fjx0 = _mm_add_ps(fjx0,tx);
1180 fjy0 = _mm_add_ps(fjy0,ty);
1181 fjz0 = _mm_add_ps(fjz0,tz);
1183 /**************************
1184 * CALCULATE INTERACTIONS *
1185 **************************/
1187 /* COULOMB ELECTROSTATICS */
1188 velec = _mm_mul_ps(qq01,rinv01);
1189 felec = _mm_mul_ps(velec,rinvsq01);
1193 /* Calculate temporary vectorial force */
1194 tx = _mm_mul_ps(fscal,dx01);
1195 ty = _mm_mul_ps(fscal,dy01);
1196 tz = _mm_mul_ps(fscal,dz01);
1198 /* Update vectorial force */
1199 fix0 = _mm_add_ps(fix0,tx);
1200 fiy0 = _mm_add_ps(fiy0,ty);
1201 fiz0 = _mm_add_ps(fiz0,tz);
1203 fjx1 = _mm_add_ps(fjx1,tx);
1204 fjy1 = _mm_add_ps(fjy1,ty);
1205 fjz1 = _mm_add_ps(fjz1,tz);
1207 /**************************
1208 * CALCULATE INTERACTIONS *
1209 **************************/
1211 /* COULOMB ELECTROSTATICS */
1212 velec = _mm_mul_ps(qq02,rinv02);
1213 felec = _mm_mul_ps(velec,rinvsq02);
1217 /* Calculate temporary vectorial force */
1218 tx = _mm_mul_ps(fscal,dx02);
1219 ty = _mm_mul_ps(fscal,dy02);
1220 tz = _mm_mul_ps(fscal,dz02);
1222 /* Update vectorial force */
1223 fix0 = _mm_add_ps(fix0,tx);
1224 fiy0 = _mm_add_ps(fiy0,ty);
1225 fiz0 = _mm_add_ps(fiz0,tz);
1227 fjx2 = _mm_add_ps(fjx2,tx);
1228 fjy2 = _mm_add_ps(fjy2,ty);
1229 fjz2 = _mm_add_ps(fjz2,tz);
1231 /**************************
1232 * CALCULATE INTERACTIONS *
1233 **************************/
1235 /* COULOMB ELECTROSTATICS */
1236 velec = _mm_mul_ps(qq10,rinv10);
1237 felec = _mm_mul_ps(velec,rinvsq10);
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 /* COULOMB ELECTROSTATICS */
1260 velec = _mm_mul_ps(qq11,rinv11);
1261 felec = _mm_mul_ps(velec,rinvsq11);
1265 /* Calculate temporary vectorial force */
1266 tx = _mm_mul_ps(fscal,dx11);
1267 ty = _mm_mul_ps(fscal,dy11);
1268 tz = _mm_mul_ps(fscal,dz11);
1270 /* Update vectorial force */
1271 fix1 = _mm_add_ps(fix1,tx);
1272 fiy1 = _mm_add_ps(fiy1,ty);
1273 fiz1 = _mm_add_ps(fiz1,tz);
1275 fjx1 = _mm_add_ps(fjx1,tx);
1276 fjy1 = _mm_add_ps(fjy1,ty);
1277 fjz1 = _mm_add_ps(fjz1,tz);
1279 /**************************
1280 * CALCULATE INTERACTIONS *
1281 **************************/
1283 /* COULOMB ELECTROSTATICS */
1284 velec = _mm_mul_ps(qq12,rinv12);
1285 felec = _mm_mul_ps(velec,rinvsq12);
1289 /* Calculate temporary vectorial force */
1290 tx = _mm_mul_ps(fscal,dx12);
1291 ty = _mm_mul_ps(fscal,dy12);
1292 tz = _mm_mul_ps(fscal,dz12);
1294 /* Update vectorial force */
1295 fix1 = _mm_add_ps(fix1,tx);
1296 fiy1 = _mm_add_ps(fiy1,ty);
1297 fiz1 = _mm_add_ps(fiz1,tz);
1299 fjx2 = _mm_add_ps(fjx2,tx);
1300 fjy2 = _mm_add_ps(fjy2,ty);
1301 fjz2 = _mm_add_ps(fjz2,tz);
1303 /**************************
1304 * CALCULATE INTERACTIONS *
1305 **************************/
1307 /* COULOMB ELECTROSTATICS */
1308 velec = _mm_mul_ps(qq20,rinv20);
1309 felec = _mm_mul_ps(velec,rinvsq20);
1313 /* Calculate temporary vectorial force */
1314 tx = _mm_mul_ps(fscal,dx20);
1315 ty = _mm_mul_ps(fscal,dy20);
1316 tz = _mm_mul_ps(fscal,dz20);
1318 /* Update vectorial force */
1319 fix2 = _mm_add_ps(fix2,tx);
1320 fiy2 = _mm_add_ps(fiy2,ty);
1321 fiz2 = _mm_add_ps(fiz2,tz);
1323 fjx0 = _mm_add_ps(fjx0,tx);
1324 fjy0 = _mm_add_ps(fjy0,ty);
1325 fjz0 = _mm_add_ps(fjz0,tz);
1327 /**************************
1328 * CALCULATE INTERACTIONS *
1329 **************************/
1331 /* COULOMB ELECTROSTATICS */
1332 velec = _mm_mul_ps(qq21,rinv21);
1333 felec = _mm_mul_ps(velec,rinvsq21);
1337 /* Calculate temporary vectorial force */
1338 tx = _mm_mul_ps(fscal,dx21);
1339 ty = _mm_mul_ps(fscal,dy21);
1340 tz = _mm_mul_ps(fscal,dz21);
1342 /* Update vectorial force */
1343 fix2 = _mm_add_ps(fix2,tx);
1344 fiy2 = _mm_add_ps(fiy2,ty);
1345 fiz2 = _mm_add_ps(fiz2,tz);
1347 fjx1 = _mm_add_ps(fjx1,tx);
1348 fjy1 = _mm_add_ps(fjy1,ty);
1349 fjz1 = _mm_add_ps(fjz1,tz);
1351 /**************************
1352 * CALCULATE INTERACTIONS *
1353 **************************/
1355 /* COULOMB ELECTROSTATICS */
1356 velec = _mm_mul_ps(qq22,rinv22);
1357 felec = _mm_mul_ps(velec,rinvsq22);
1361 /* Calculate temporary vectorial force */
1362 tx = _mm_mul_ps(fscal,dx22);
1363 ty = _mm_mul_ps(fscal,dy22);
1364 tz = _mm_mul_ps(fscal,dz22);
1366 /* Update vectorial force */
1367 fix2 = _mm_add_ps(fix2,tx);
1368 fiy2 = _mm_add_ps(fiy2,ty);
1369 fiz2 = _mm_add_ps(fiz2,tz);
1371 fjx2 = _mm_add_ps(fjx2,tx);
1372 fjy2 = _mm_add_ps(fjy2,ty);
1373 fjz2 = _mm_add_ps(fjz2,tz);
1375 fjptrA = f+j_coord_offsetA;
1376 fjptrB = f+j_coord_offsetB;
1377 fjptrC = f+j_coord_offsetC;
1378 fjptrD = f+j_coord_offsetD;
1380 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1381 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1383 /* Inner loop uses 243 flops */
1386 if(jidx<j_index_end)
1389 /* Get j neighbor index, and coordinate index */
1390 jnrlistA = jjnr[jidx];
1391 jnrlistB = jjnr[jidx+1];
1392 jnrlistC = jjnr[jidx+2];
1393 jnrlistD = jjnr[jidx+3];
1394 /* Sign of each element will be negative for non-real atoms.
1395 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1396 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1398 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1399 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1400 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1401 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1402 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1403 j_coord_offsetA = DIM*jnrA;
1404 j_coord_offsetB = DIM*jnrB;
1405 j_coord_offsetC = DIM*jnrC;
1406 j_coord_offsetD = DIM*jnrD;
1408 /* load j atom coordinates */
1409 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1410 x+j_coord_offsetC,x+j_coord_offsetD,
1411 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1413 /* Calculate displacement vector */
1414 dx00 = _mm_sub_ps(ix0,jx0);
1415 dy00 = _mm_sub_ps(iy0,jy0);
1416 dz00 = _mm_sub_ps(iz0,jz0);
1417 dx01 = _mm_sub_ps(ix0,jx1);
1418 dy01 = _mm_sub_ps(iy0,jy1);
1419 dz01 = _mm_sub_ps(iz0,jz1);
1420 dx02 = _mm_sub_ps(ix0,jx2);
1421 dy02 = _mm_sub_ps(iy0,jy2);
1422 dz02 = _mm_sub_ps(iz0,jz2);
1423 dx10 = _mm_sub_ps(ix1,jx0);
1424 dy10 = _mm_sub_ps(iy1,jy0);
1425 dz10 = _mm_sub_ps(iz1,jz0);
1426 dx11 = _mm_sub_ps(ix1,jx1);
1427 dy11 = _mm_sub_ps(iy1,jy1);
1428 dz11 = _mm_sub_ps(iz1,jz1);
1429 dx12 = _mm_sub_ps(ix1,jx2);
1430 dy12 = _mm_sub_ps(iy1,jy2);
1431 dz12 = _mm_sub_ps(iz1,jz2);
1432 dx20 = _mm_sub_ps(ix2,jx0);
1433 dy20 = _mm_sub_ps(iy2,jy0);
1434 dz20 = _mm_sub_ps(iz2,jz0);
1435 dx21 = _mm_sub_ps(ix2,jx1);
1436 dy21 = _mm_sub_ps(iy2,jy1);
1437 dz21 = _mm_sub_ps(iz2,jz1);
1438 dx22 = _mm_sub_ps(ix2,jx2);
1439 dy22 = _mm_sub_ps(iy2,jy2);
1440 dz22 = _mm_sub_ps(iz2,jz2);
1442 /* Calculate squared distance and things based on it */
1443 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1444 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1445 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1446 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1447 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1448 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1449 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1450 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1451 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1453 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1454 rinv01 = gmx_mm_invsqrt_ps(rsq01);
1455 rinv02 = gmx_mm_invsqrt_ps(rsq02);
1456 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1457 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1458 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1459 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1460 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1461 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1463 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1464 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
1465 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
1466 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1467 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1468 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1469 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1470 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1471 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1473 fjx0 = _mm_setzero_ps();
1474 fjy0 = _mm_setzero_ps();
1475 fjz0 = _mm_setzero_ps();
1476 fjx1 = _mm_setzero_ps();
1477 fjy1 = _mm_setzero_ps();
1478 fjz1 = _mm_setzero_ps();
1479 fjx2 = _mm_setzero_ps();
1480 fjy2 = _mm_setzero_ps();
1481 fjz2 = _mm_setzero_ps();
1483 /**************************
1484 * CALCULATE INTERACTIONS *
1485 **************************/
1487 /* COULOMB ELECTROSTATICS */
1488 velec = _mm_mul_ps(qq00,rinv00);
1489 felec = _mm_mul_ps(velec,rinvsq00);
1493 fscal = _mm_andnot_ps(dummy_mask,fscal);
1495 /* Calculate temporary vectorial force */
1496 tx = _mm_mul_ps(fscal,dx00);
1497 ty = _mm_mul_ps(fscal,dy00);
1498 tz = _mm_mul_ps(fscal,dz00);
1500 /* Update vectorial force */
1501 fix0 = _mm_add_ps(fix0,tx);
1502 fiy0 = _mm_add_ps(fiy0,ty);
1503 fiz0 = _mm_add_ps(fiz0,tz);
1505 fjx0 = _mm_add_ps(fjx0,tx);
1506 fjy0 = _mm_add_ps(fjy0,ty);
1507 fjz0 = _mm_add_ps(fjz0,tz);
1509 /**************************
1510 * CALCULATE INTERACTIONS *
1511 **************************/
1513 /* COULOMB ELECTROSTATICS */
1514 velec = _mm_mul_ps(qq01,rinv01);
1515 felec = _mm_mul_ps(velec,rinvsq01);
1519 fscal = _mm_andnot_ps(dummy_mask,fscal);
1521 /* Calculate temporary vectorial force */
1522 tx = _mm_mul_ps(fscal,dx01);
1523 ty = _mm_mul_ps(fscal,dy01);
1524 tz = _mm_mul_ps(fscal,dz01);
1526 /* Update vectorial force */
1527 fix0 = _mm_add_ps(fix0,tx);
1528 fiy0 = _mm_add_ps(fiy0,ty);
1529 fiz0 = _mm_add_ps(fiz0,tz);
1531 fjx1 = _mm_add_ps(fjx1,tx);
1532 fjy1 = _mm_add_ps(fjy1,ty);
1533 fjz1 = _mm_add_ps(fjz1,tz);
1535 /**************************
1536 * CALCULATE INTERACTIONS *
1537 **************************/
1539 /* COULOMB ELECTROSTATICS */
1540 velec = _mm_mul_ps(qq02,rinv02);
1541 felec = _mm_mul_ps(velec,rinvsq02);
1545 fscal = _mm_andnot_ps(dummy_mask,fscal);
1547 /* Calculate temporary vectorial force */
1548 tx = _mm_mul_ps(fscal,dx02);
1549 ty = _mm_mul_ps(fscal,dy02);
1550 tz = _mm_mul_ps(fscal,dz02);
1552 /* Update vectorial force */
1553 fix0 = _mm_add_ps(fix0,tx);
1554 fiy0 = _mm_add_ps(fiy0,ty);
1555 fiz0 = _mm_add_ps(fiz0,tz);
1557 fjx2 = _mm_add_ps(fjx2,tx);
1558 fjy2 = _mm_add_ps(fjy2,ty);
1559 fjz2 = _mm_add_ps(fjz2,tz);
1561 /**************************
1562 * CALCULATE INTERACTIONS *
1563 **************************/
1565 /* COULOMB ELECTROSTATICS */
1566 velec = _mm_mul_ps(qq10,rinv10);
1567 felec = _mm_mul_ps(velec,rinvsq10);
1571 fscal = _mm_andnot_ps(dummy_mask,fscal);
1573 /* Calculate temporary vectorial force */
1574 tx = _mm_mul_ps(fscal,dx10);
1575 ty = _mm_mul_ps(fscal,dy10);
1576 tz = _mm_mul_ps(fscal,dz10);
1578 /* Update vectorial force */
1579 fix1 = _mm_add_ps(fix1,tx);
1580 fiy1 = _mm_add_ps(fiy1,ty);
1581 fiz1 = _mm_add_ps(fiz1,tz);
1583 fjx0 = _mm_add_ps(fjx0,tx);
1584 fjy0 = _mm_add_ps(fjy0,ty);
1585 fjz0 = _mm_add_ps(fjz0,tz);
1587 /**************************
1588 * CALCULATE INTERACTIONS *
1589 **************************/
1591 /* COULOMB ELECTROSTATICS */
1592 velec = _mm_mul_ps(qq11,rinv11);
1593 felec = _mm_mul_ps(velec,rinvsq11);
1597 fscal = _mm_andnot_ps(dummy_mask,fscal);
1599 /* Calculate temporary vectorial force */
1600 tx = _mm_mul_ps(fscal,dx11);
1601 ty = _mm_mul_ps(fscal,dy11);
1602 tz = _mm_mul_ps(fscal,dz11);
1604 /* Update vectorial force */
1605 fix1 = _mm_add_ps(fix1,tx);
1606 fiy1 = _mm_add_ps(fiy1,ty);
1607 fiz1 = _mm_add_ps(fiz1,tz);
1609 fjx1 = _mm_add_ps(fjx1,tx);
1610 fjy1 = _mm_add_ps(fjy1,ty);
1611 fjz1 = _mm_add_ps(fjz1,tz);
1613 /**************************
1614 * CALCULATE INTERACTIONS *
1615 **************************/
1617 /* COULOMB ELECTROSTATICS */
1618 velec = _mm_mul_ps(qq12,rinv12);
1619 felec = _mm_mul_ps(velec,rinvsq12);
1623 fscal = _mm_andnot_ps(dummy_mask,fscal);
1625 /* Calculate temporary vectorial force */
1626 tx = _mm_mul_ps(fscal,dx12);
1627 ty = _mm_mul_ps(fscal,dy12);
1628 tz = _mm_mul_ps(fscal,dz12);
1630 /* Update vectorial force */
1631 fix1 = _mm_add_ps(fix1,tx);
1632 fiy1 = _mm_add_ps(fiy1,ty);
1633 fiz1 = _mm_add_ps(fiz1,tz);
1635 fjx2 = _mm_add_ps(fjx2,tx);
1636 fjy2 = _mm_add_ps(fjy2,ty);
1637 fjz2 = _mm_add_ps(fjz2,tz);
1639 /**************************
1640 * CALCULATE INTERACTIONS *
1641 **************************/
1643 /* COULOMB ELECTROSTATICS */
1644 velec = _mm_mul_ps(qq20,rinv20);
1645 felec = _mm_mul_ps(velec,rinvsq20);
1649 fscal = _mm_andnot_ps(dummy_mask,fscal);
1651 /* Calculate temporary vectorial force */
1652 tx = _mm_mul_ps(fscal,dx20);
1653 ty = _mm_mul_ps(fscal,dy20);
1654 tz = _mm_mul_ps(fscal,dz20);
1656 /* Update vectorial force */
1657 fix2 = _mm_add_ps(fix2,tx);
1658 fiy2 = _mm_add_ps(fiy2,ty);
1659 fiz2 = _mm_add_ps(fiz2,tz);
1661 fjx0 = _mm_add_ps(fjx0,tx);
1662 fjy0 = _mm_add_ps(fjy0,ty);
1663 fjz0 = _mm_add_ps(fjz0,tz);
1665 /**************************
1666 * CALCULATE INTERACTIONS *
1667 **************************/
1669 /* COULOMB ELECTROSTATICS */
1670 velec = _mm_mul_ps(qq21,rinv21);
1671 felec = _mm_mul_ps(velec,rinvsq21);
1675 fscal = _mm_andnot_ps(dummy_mask,fscal);
1677 /* Calculate temporary vectorial force */
1678 tx = _mm_mul_ps(fscal,dx21);
1679 ty = _mm_mul_ps(fscal,dy21);
1680 tz = _mm_mul_ps(fscal,dz21);
1682 /* Update vectorial force */
1683 fix2 = _mm_add_ps(fix2,tx);
1684 fiy2 = _mm_add_ps(fiy2,ty);
1685 fiz2 = _mm_add_ps(fiz2,tz);
1687 fjx1 = _mm_add_ps(fjx1,tx);
1688 fjy1 = _mm_add_ps(fjy1,ty);
1689 fjz1 = _mm_add_ps(fjz1,tz);
1691 /**************************
1692 * CALCULATE INTERACTIONS *
1693 **************************/
1695 /* COULOMB ELECTROSTATICS */
1696 velec = _mm_mul_ps(qq22,rinv22);
1697 felec = _mm_mul_ps(velec,rinvsq22);
1701 fscal = _mm_andnot_ps(dummy_mask,fscal);
1703 /* Calculate temporary vectorial force */
1704 tx = _mm_mul_ps(fscal,dx22);
1705 ty = _mm_mul_ps(fscal,dy22);
1706 tz = _mm_mul_ps(fscal,dz22);
1708 /* Update vectorial force */
1709 fix2 = _mm_add_ps(fix2,tx);
1710 fiy2 = _mm_add_ps(fiy2,ty);
1711 fiz2 = _mm_add_ps(fiz2,tz);
1713 fjx2 = _mm_add_ps(fjx2,tx);
1714 fjy2 = _mm_add_ps(fjy2,ty);
1715 fjz2 = _mm_add_ps(fjz2,tz);
1717 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1718 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1719 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1720 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1722 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1723 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1725 /* Inner loop uses 243 flops */
1728 /* End of innermost loop */
1730 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1731 f+i_coord_offset,fshift+i_shift_offset);
1733 /* Increment number of inner iterations */
1734 inneriter += j_index_end - j_index_start;
1736 /* Outer loop uses 18 flops */
1739 /* Increment number of outer iterations */
1742 /* Update outer/inner flops */
1744 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_F,outeriter*18 + inneriter*243);