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36 * Note: this file was generated by the GROMACS sse4_1_single kernel generator.
42 #include "../nb_kernel.h"
43 #include "gromacs/legacyheaders/types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "gromacs/legacyheaders/nrnb.h"
47 #include "gromacs/simd/math_x86_sse4_1_single.h"
48 #include "kernelutil_x86_sse4_1_single.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwLJ_GeomW3W3_VF_sse4_1_single
52 * Electrostatics interaction: Coulomb
53 * VdW interaction: LennardJones
54 * Geometry: Water3-Water3
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecCoul_VdwLJ_GeomW3W3_VF_sse4_1_single
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
74 int jnrA,jnrB,jnrC,jnrD;
75 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
76 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
77 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
79 real *shiftvec,*fshift,*x,*f;
80 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
82 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
84 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
86 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
88 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
89 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
90 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
91 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
92 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
93 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
94 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
95 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
96 __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
97 __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
98 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
99 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
100 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
101 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
102 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
103 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
104 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
107 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
110 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
111 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
112 __m128 dummy_mask,cutoff_mask;
113 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
114 __m128 one = _mm_set1_ps(1.0);
115 __m128 two = _mm_set1_ps(2.0);
121 jindex = nlist->jindex;
123 shiftidx = nlist->shift;
125 shiftvec = fr->shift_vec[0];
126 fshift = fr->fshift[0];
127 facel = _mm_set1_ps(fr->epsfac);
128 charge = mdatoms->chargeA;
129 nvdwtype = fr->ntype;
131 vdwtype = mdatoms->typeA;
133 /* Setup water-specific parameters */
134 inr = nlist->iinr[0];
135 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
136 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
137 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
138 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
140 jq0 = _mm_set1_ps(charge[inr+0]);
141 jq1 = _mm_set1_ps(charge[inr+1]);
142 jq2 = _mm_set1_ps(charge[inr+2]);
143 vdwjidx0A = 2*vdwtype[inr+0];
144 qq00 = _mm_mul_ps(iq0,jq0);
145 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
146 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
147 qq01 = _mm_mul_ps(iq0,jq1);
148 qq02 = _mm_mul_ps(iq0,jq2);
149 qq10 = _mm_mul_ps(iq1,jq0);
150 qq11 = _mm_mul_ps(iq1,jq1);
151 qq12 = _mm_mul_ps(iq1,jq2);
152 qq20 = _mm_mul_ps(iq2,jq0);
153 qq21 = _mm_mul_ps(iq2,jq1);
154 qq22 = _mm_mul_ps(iq2,jq2);
156 /* Avoid stupid compiler warnings */
157 jnrA = jnrB = jnrC = jnrD = 0;
166 for(iidx=0;iidx<4*DIM;iidx++)
171 /* Start outer loop over neighborlists */
172 for(iidx=0; iidx<nri; iidx++)
174 /* Load shift vector for this list */
175 i_shift_offset = DIM*shiftidx[iidx];
177 /* Load limits for loop over neighbors */
178 j_index_start = jindex[iidx];
179 j_index_end = jindex[iidx+1];
181 /* Get outer coordinate index */
183 i_coord_offset = DIM*inr;
185 /* Load i particle coords and add shift vector */
186 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
187 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
189 fix0 = _mm_setzero_ps();
190 fiy0 = _mm_setzero_ps();
191 fiz0 = _mm_setzero_ps();
192 fix1 = _mm_setzero_ps();
193 fiy1 = _mm_setzero_ps();
194 fiz1 = _mm_setzero_ps();
195 fix2 = _mm_setzero_ps();
196 fiy2 = _mm_setzero_ps();
197 fiz2 = _mm_setzero_ps();
199 /* Reset potential sums */
200 velecsum = _mm_setzero_ps();
201 vvdwsum = _mm_setzero_ps();
203 /* Start inner kernel loop */
204 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
207 /* Get j neighbor index, and coordinate index */
212 j_coord_offsetA = DIM*jnrA;
213 j_coord_offsetB = DIM*jnrB;
214 j_coord_offsetC = DIM*jnrC;
215 j_coord_offsetD = DIM*jnrD;
217 /* load j atom coordinates */
218 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
219 x+j_coord_offsetC,x+j_coord_offsetD,
220 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
222 /* Calculate displacement vector */
223 dx00 = _mm_sub_ps(ix0,jx0);
224 dy00 = _mm_sub_ps(iy0,jy0);
225 dz00 = _mm_sub_ps(iz0,jz0);
226 dx01 = _mm_sub_ps(ix0,jx1);
227 dy01 = _mm_sub_ps(iy0,jy1);
228 dz01 = _mm_sub_ps(iz0,jz1);
229 dx02 = _mm_sub_ps(ix0,jx2);
230 dy02 = _mm_sub_ps(iy0,jy2);
231 dz02 = _mm_sub_ps(iz0,jz2);
232 dx10 = _mm_sub_ps(ix1,jx0);
233 dy10 = _mm_sub_ps(iy1,jy0);
234 dz10 = _mm_sub_ps(iz1,jz0);
235 dx11 = _mm_sub_ps(ix1,jx1);
236 dy11 = _mm_sub_ps(iy1,jy1);
237 dz11 = _mm_sub_ps(iz1,jz1);
238 dx12 = _mm_sub_ps(ix1,jx2);
239 dy12 = _mm_sub_ps(iy1,jy2);
240 dz12 = _mm_sub_ps(iz1,jz2);
241 dx20 = _mm_sub_ps(ix2,jx0);
242 dy20 = _mm_sub_ps(iy2,jy0);
243 dz20 = _mm_sub_ps(iz2,jz0);
244 dx21 = _mm_sub_ps(ix2,jx1);
245 dy21 = _mm_sub_ps(iy2,jy1);
246 dz21 = _mm_sub_ps(iz2,jz1);
247 dx22 = _mm_sub_ps(ix2,jx2);
248 dy22 = _mm_sub_ps(iy2,jy2);
249 dz22 = _mm_sub_ps(iz2,jz2);
251 /* Calculate squared distance and things based on it */
252 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
253 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
254 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
255 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
256 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
257 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
258 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
259 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
260 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
262 rinv00 = gmx_mm_invsqrt_ps(rsq00);
263 rinv01 = gmx_mm_invsqrt_ps(rsq01);
264 rinv02 = gmx_mm_invsqrt_ps(rsq02);
265 rinv10 = gmx_mm_invsqrt_ps(rsq10);
266 rinv11 = gmx_mm_invsqrt_ps(rsq11);
267 rinv12 = gmx_mm_invsqrt_ps(rsq12);
268 rinv20 = gmx_mm_invsqrt_ps(rsq20);
269 rinv21 = gmx_mm_invsqrt_ps(rsq21);
270 rinv22 = gmx_mm_invsqrt_ps(rsq22);
272 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
273 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
274 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
275 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
276 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
277 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
278 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
279 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
280 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
282 fjx0 = _mm_setzero_ps();
283 fjy0 = _mm_setzero_ps();
284 fjz0 = _mm_setzero_ps();
285 fjx1 = _mm_setzero_ps();
286 fjy1 = _mm_setzero_ps();
287 fjz1 = _mm_setzero_ps();
288 fjx2 = _mm_setzero_ps();
289 fjy2 = _mm_setzero_ps();
290 fjz2 = _mm_setzero_ps();
292 /**************************
293 * CALCULATE INTERACTIONS *
294 **************************/
296 /* COULOMB ELECTROSTATICS */
297 velec = _mm_mul_ps(qq00,rinv00);
298 felec = _mm_mul_ps(velec,rinvsq00);
300 /* LENNARD-JONES DISPERSION/REPULSION */
302 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
303 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
304 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
305 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
306 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
308 /* Update potential sum for this i atom from the interaction with this j atom. */
309 velecsum = _mm_add_ps(velecsum,velec);
310 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
312 fscal = _mm_add_ps(felec,fvdw);
314 /* Calculate temporary vectorial force */
315 tx = _mm_mul_ps(fscal,dx00);
316 ty = _mm_mul_ps(fscal,dy00);
317 tz = _mm_mul_ps(fscal,dz00);
319 /* Update vectorial force */
320 fix0 = _mm_add_ps(fix0,tx);
321 fiy0 = _mm_add_ps(fiy0,ty);
322 fiz0 = _mm_add_ps(fiz0,tz);
324 fjx0 = _mm_add_ps(fjx0,tx);
325 fjy0 = _mm_add_ps(fjy0,ty);
326 fjz0 = _mm_add_ps(fjz0,tz);
328 /**************************
329 * CALCULATE INTERACTIONS *
330 **************************/
332 /* COULOMB ELECTROSTATICS */
333 velec = _mm_mul_ps(qq01,rinv01);
334 felec = _mm_mul_ps(velec,rinvsq01);
336 /* Update potential sum for this i atom from the interaction with this j atom. */
337 velecsum = _mm_add_ps(velecsum,velec);
341 /* Calculate temporary vectorial force */
342 tx = _mm_mul_ps(fscal,dx01);
343 ty = _mm_mul_ps(fscal,dy01);
344 tz = _mm_mul_ps(fscal,dz01);
346 /* Update vectorial force */
347 fix0 = _mm_add_ps(fix0,tx);
348 fiy0 = _mm_add_ps(fiy0,ty);
349 fiz0 = _mm_add_ps(fiz0,tz);
351 fjx1 = _mm_add_ps(fjx1,tx);
352 fjy1 = _mm_add_ps(fjy1,ty);
353 fjz1 = _mm_add_ps(fjz1,tz);
355 /**************************
356 * CALCULATE INTERACTIONS *
357 **************************/
359 /* COULOMB ELECTROSTATICS */
360 velec = _mm_mul_ps(qq02,rinv02);
361 felec = _mm_mul_ps(velec,rinvsq02);
363 /* Update potential sum for this i atom from the interaction with this j atom. */
364 velecsum = _mm_add_ps(velecsum,velec);
368 /* Calculate temporary vectorial force */
369 tx = _mm_mul_ps(fscal,dx02);
370 ty = _mm_mul_ps(fscal,dy02);
371 tz = _mm_mul_ps(fscal,dz02);
373 /* Update vectorial force */
374 fix0 = _mm_add_ps(fix0,tx);
375 fiy0 = _mm_add_ps(fiy0,ty);
376 fiz0 = _mm_add_ps(fiz0,tz);
378 fjx2 = _mm_add_ps(fjx2,tx);
379 fjy2 = _mm_add_ps(fjy2,ty);
380 fjz2 = _mm_add_ps(fjz2,tz);
382 /**************************
383 * CALCULATE INTERACTIONS *
384 **************************/
386 /* COULOMB ELECTROSTATICS */
387 velec = _mm_mul_ps(qq10,rinv10);
388 felec = _mm_mul_ps(velec,rinvsq10);
390 /* Update potential sum for this i atom from the interaction with this j atom. */
391 velecsum = _mm_add_ps(velecsum,velec);
395 /* Calculate temporary vectorial force */
396 tx = _mm_mul_ps(fscal,dx10);
397 ty = _mm_mul_ps(fscal,dy10);
398 tz = _mm_mul_ps(fscal,dz10);
400 /* Update vectorial force */
401 fix1 = _mm_add_ps(fix1,tx);
402 fiy1 = _mm_add_ps(fiy1,ty);
403 fiz1 = _mm_add_ps(fiz1,tz);
405 fjx0 = _mm_add_ps(fjx0,tx);
406 fjy0 = _mm_add_ps(fjy0,ty);
407 fjz0 = _mm_add_ps(fjz0,tz);
409 /**************************
410 * CALCULATE INTERACTIONS *
411 **************************/
413 /* COULOMB ELECTROSTATICS */
414 velec = _mm_mul_ps(qq11,rinv11);
415 felec = _mm_mul_ps(velec,rinvsq11);
417 /* Update potential sum for this i atom from the interaction with this j atom. */
418 velecsum = _mm_add_ps(velecsum,velec);
422 /* Calculate temporary vectorial force */
423 tx = _mm_mul_ps(fscal,dx11);
424 ty = _mm_mul_ps(fscal,dy11);
425 tz = _mm_mul_ps(fscal,dz11);
427 /* Update vectorial force */
428 fix1 = _mm_add_ps(fix1,tx);
429 fiy1 = _mm_add_ps(fiy1,ty);
430 fiz1 = _mm_add_ps(fiz1,tz);
432 fjx1 = _mm_add_ps(fjx1,tx);
433 fjy1 = _mm_add_ps(fjy1,ty);
434 fjz1 = _mm_add_ps(fjz1,tz);
436 /**************************
437 * CALCULATE INTERACTIONS *
438 **************************/
440 /* COULOMB ELECTROSTATICS */
441 velec = _mm_mul_ps(qq12,rinv12);
442 felec = _mm_mul_ps(velec,rinvsq12);
444 /* Update potential sum for this i atom from the interaction with this j atom. */
445 velecsum = _mm_add_ps(velecsum,velec);
449 /* Calculate temporary vectorial force */
450 tx = _mm_mul_ps(fscal,dx12);
451 ty = _mm_mul_ps(fscal,dy12);
452 tz = _mm_mul_ps(fscal,dz12);
454 /* Update vectorial force */
455 fix1 = _mm_add_ps(fix1,tx);
456 fiy1 = _mm_add_ps(fiy1,ty);
457 fiz1 = _mm_add_ps(fiz1,tz);
459 fjx2 = _mm_add_ps(fjx2,tx);
460 fjy2 = _mm_add_ps(fjy2,ty);
461 fjz2 = _mm_add_ps(fjz2,tz);
463 /**************************
464 * CALCULATE INTERACTIONS *
465 **************************/
467 /* COULOMB ELECTROSTATICS */
468 velec = _mm_mul_ps(qq20,rinv20);
469 felec = _mm_mul_ps(velec,rinvsq20);
471 /* Update potential sum for this i atom from the interaction with this j atom. */
472 velecsum = _mm_add_ps(velecsum,velec);
476 /* Calculate temporary vectorial force */
477 tx = _mm_mul_ps(fscal,dx20);
478 ty = _mm_mul_ps(fscal,dy20);
479 tz = _mm_mul_ps(fscal,dz20);
481 /* Update vectorial force */
482 fix2 = _mm_add_ps(fix2,tx);
483 fiy2 = _mm_add_ps(fiy2,ty);
484 fiz2 = _mm_add_ps(fiz2,tz);
486 fjx0 = _mm_add_ps(fjx0,tx);
487 fjy0 = _mm_add_ps(fjy0,ty);
488 fjz0 = _mm_add_ps(fjz0,tz);
490 /**************************
491 * CALCULATE INTERACTIONS *
492 **************************/
494 /* COULOMB ELECTROSTATICS */
495 velec = _mm_mul_ps(qq21,rinv21);
496 felec = _mm_mul_ps(velec,rinvsq21);
498 /* Update potential sum for this i atom from the interaction with this j atom. */
499 velecsum = _mm_add_ps(velecsum,velec);
503 /* Calculate temporary vectorial force */
504 tx = _mm_mul_ps(fscal,dx21);
505 ty = _mm_mul_ps(fscal,dy21);
506 tz = _mm_mul_ps(fscal,dz21);
508 /* Update vectorial force */
509 fix2 = _mm_add_ps(fix2,tx);
510 fiy2 = _mm_add_ps(fiy2,ty);
511 fiz2 = _mm_add_ps(fiz2,tz);
513 fjx1 = _mm_add_ps(fjx1,tx);
514 fjy1 = _mm_add_ps(fjy1,ty);
515 fjz1 = _mm_add_ps(fjz1,tz);
517 /**************************
518 * CALCULATE INTERACTIONS *
519 **************************/
521 /* COULOMB ELECTROSTATICS */
522 velec = _mm_mul_ps(qq22,rinv22);
523 felec = _mm_mul_ps(velec,rinvsq22);
525 /* Update potential sum for this i atom from the interaction with this j atom. */
526 velecsum = _mm_add_ps(velecsum,velec);
530 /* Calculate temporary vectorial force */
531 tx = _mm_mul_ps(fscal,dx22);
532 ty = _mm_mul_ps(fscal,dy22);
533 tz = _mm_mul_ps(fscal,dz22);
535 /* Update vectorial force */
536 fix2 = _mm_add_ps(fix2,tx);
537 fiy2 = _mm_add_ps(fiy2,ty);
538 fiz2 = _mm_add_ps(fiz2,tz);
540 fjx2 = _mm_add_ps(fjx2,tx);
541 fjy2 = _mm_add_ps(fjy2,ty);
542 fjz2 = _mm_add_ps(fjz2,tz);
544 fjptrA = f+j_coord_offsetA;
545 fjptrB = f+j_coord_offsetB;
546 fjptrC = f+j_coord_offsetC;
547 fjptrD = f+j_coord_offsetD;
549 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
550 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
552 /* Inner loop uses 264 flops */
558 /* Get j neighbor index, and coordinate index */
559 jnrlistA = jjnr[jidx];
560 jnrlistB = jjnr[jidx+1];
561 jnrlistC = jjnr[jidx+2];
562 jnrlistD = jjnr[jidx+3];
563 /* Sign of each element will be negative for non-real atoms.
564 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
565 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
567 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
568 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
569 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
570 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
571 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
572 j_coord_offsetA = DIM*jnrA;
573 j_coord_offsetB = DIM*jnrB;
574 j_coord_offsetC = DIM*jnrC;
575 j_coord_offsetD = DIM*jnrD;
577 /* load j atom coordinates */
578 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
579 x+j_coord_offsetC,x+j_coord_offsetD,
580 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
582 /* Calculate displacement vector */
583 dx00 = _mm_sub_ps(ix0,jx0);
584 dy00 = _mm_sub_ps(iy0,jy0);
585 dz00 = _mm_sub_ps(iz0,jz0);
586 dx01 = _mm_sub_ps(ix0,jx1);
587 dy01 = _mm_sub_ps(iy0,jy1);
588 dz01 = _mm_sub_ps(iz0,jz1);
589 dx02 = _mm_sub_ps(ix0,jx2);
590 dy02 = _mm_sub_ps(iy0,jy2);
591 dz02 = _mm_sub_ps(iz0,jz2);
592 dx10 = _mm_sub_ps(ix1,jx0);
593 dy10 = _mm_sub_ps(iy1,jy0);
594 dz10 = _mm_sub_ps(iz1,jz0);
595 dx11 = _mm_sub_ps(ix1,jx1);
596 dy11 = _mm_sub_ps(iy1,jy1);
597 dz11 = _mm_sub_ps(iz1,jz1);
598 dx12 = _mm_sub_ps(ix1,jx2);
599 dy12 = _mm_sub_ps(iy1,jy2);
600 dz12 = _mm_sub_ps(iz1,jz2);
601 dx20 = _mm_sub_ps(ix2,jx0);
602 dy20 = _mm_sub_ps(iy2,jy0);
603 dz20 = _mm_sub_ps(iz2,jz0);
604 dx21 = _mm_sub_ps(ix2,jx1);
605 dy21 = _mm_sub_ps(iy2,jy1);
606 dz21 = _mm_sub_ps(iz2,jz1);
607 dx22 = _mm_sub_ps(ix2,jx2);
608 dy22 = _mm_sub_ps(iy2,jy2);
609 dz22 = _mm_sub_ps(iz2,jz2);
611 /* Calculate squared distance and things based on it */
612 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
613 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
614 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
615 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
616 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
617 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
618 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
619 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
620 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
622 rinv00 = gmx_mm_invsqrt_ps(rsq00);
623 rinv01 = gmx_mm_invsqrt_ps(rsq01);
624 rinv02 = gmx_mm_invsqrt_ps(rsq02);
625 rinv10 = gmx_mm_invsqrt_ps(rsq10);
626 rinv11 = gmx_mm_invsqrt_ps(rsq11);
627 rinv12 = gmx_mm_invsqrt_ps(rsq12);
628 rinv20 = gmx_mm_invsqrt_ps(rsq20);
629 rinv21 = gmx_mm_invsqrt_ps(rsq21);
630 rinv22 = gmx_mm_invsqrt_ps(rsq22);
632 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
633 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
634 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
635 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
636 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
637 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
638 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
639 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
640 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
642 fjx0 = _mm_setzero_ps();
643 fjy0 = _mm_setzero_ps();
644 fjz0 = _mm_setzero_ps();
645 fjx1 = _mm_setzero_ps();
646 fjy1 = _mm_setzero_ps();
647 fjz1 = _mm_setzero_ps();
648 fjx2 = _mm_setzero_ps();
649 fjy2 = _mm_setzero_ps();
650 fjz2 = _mm_setzero_ps();
652 /**************************
653 * CALCULATE INTERACTIONS *
654 **************************/
656 /* COULOMB ELECTROSTATICS */
657 velec = _mm_mul_ps(qq00,rinv00);
658 felec = _mm_mul_ps(velec,rinvsq00);
660 /* LENNARD-JONES DISPERSION/REPULSION */
662 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
663 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
664 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
665 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
666 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
668 /* Update potential sum for this i atom from the interaction with this j atom. */
669 velec = _mm_andnot_ps(dummy_mask,velec);
670 velecsum = _mm_add_ps(velecsum,velec);
671 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
672 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
674 fscal = _mm_add_ps(felec,fvdw);
676 fscal = _mm_andnot_ps(dummy_mask,fscal);
678 /* Calculate temporary vectorial force */
679 tx = _mm_mul_ps(fscal,dx00);
680 ty = _mm_mul_ps(fscal,dy00);
681 tz = _mm_mul_ps(fscal,dz00);
683 /* Update vectorial force */
684 fix0 = _mm_add_ps(fix0,tx);
685 fiy0 = _mm_add_ps(fiy0,ty);
686 fiz0 = _mm_add_ps(fiz0,tz);
688 fjx0 = _mm_add_ps(fjx0,tx);
689 fjy0 = _mm_add_ps(fjy0,ty);
690 fjz0 = _mm_add_ps(fjz0,tz);
692 /**************************
693 * CALCULATE INTERACTIONS *
694 **************************/
696 /* COULOMB ELECTROSTATICS */
697 velec = _mm_mul_ps(qq01,rinv01);
698 felec = _mm_mul_ps(velec,rinvsq01);
700 /* Update potential sum for this i atom from the interaction with this j atom. */
701 velec = _mm_andnot_ps(dummy_mask,velec);
702 velecsum = _mm_add_ps(velecsum,velec);
706 fscal = _mm_andnot_ps(dummy_mask,fscal);
708 /* Calculate temporary vectorial force */
709 tx = _mm_mul_ps(fscal,dx01);
710 ty = _mm_mul_ps(fscal,dy01);
711 tz = _mm_mul_ps(fscal,dz01);
713 /* Update vectorial force */
714 fix0 = _mm_add_ps(fix0,tx);
715 fiy0 = _mm_add_ps(fiy0,ty);
716 fiz0 = _mm_add_ps(fiz0,tz);
718 fjx1 = _mm_add_ps(fjx1,tx);
719 fjy1 = _mm_add_ps(fjy1,ty);
720 fjz1 = _mm_add_ps(fjz1,tz);
722 /**************************
723 * CALCULATE INTERACTIONS *
724 **************************/
726 /* COULOMB ELECTROSTATICS */
727 velec = _mm_mul_ps(qq02,rinv02);
728 felec = _mm_mul_ps(velec,rinvsq02);
730 /* Update potential sum for this i atom from the interaction with this j atom. */
731 velec = _mm_andnot_ps(dummy_mask,velec);
732 velecsum = _mm_add_ps(velecsum,velec);
736 fscal = _mm_andnot_ps(dummy_mask,fscal);
738 /* Calculate temporary vectorial force */
739 tx = _mm_mul_ps(fscal,dx02);
740 ty = _mm_mul_ps(fscal,dy02);
741 tz = _mm_mul_ps(fscal,dz02);
743 /* Update vectorial force */
744 fix0 = _mm_add_ps(fix0,tx);
745 fiy0 = _mm_add_ps(fiy0,ty);
746 fiz0 = _mm_add_ps(fiz0,tz);
748 fjx2 = _mm_add_ps(fjx2,tx);
749 fjy2 = _mm_add_ps(fjy2,ty);
750 fjz2 = _mm_add_ps(fjz2,tz);
752 /**************************
753 * CALCULATE INTERACTIONS *
754 **************************/
756 /* COULOMB ELECTROSTATICS */
757 velec = _mm_mul_ps(qq10,rinv10);
758 felec = _mm_mul_ps(velec,rinvsq10);
760 /* Update potential sum for this i atom from the interaction with this j atom. */
761 velec = _mm_andnot_ps(dummy_mask,velec);
762 velecsum = _mm_add_ps(velecsum,velec);
766 fscal = _mm_andnot_ps(dummy_mask,fscal);
768 /* Calculate temporary vectorial force */
769 tx = _mm_mul_ps(fscal,dx10);
770 ty = _mm_mul_ps(fscal,dy10);
771 tz = _mm_mul_ps(fscal,dz10);
773 /* Update vectorial force */
774 fix1 = _mm_add_ps(fix1,tx);
775 fiy1 = _mm_add_ps(fiy1,ty);
776 fiz1 = _mm_add_ps(fiz1,tz);
778 fjx0 = _mm_add_ps(fjx0,tx);
779 fjy0 = _mm_add_ps(fjy0,ty);
780 fjz0 = _mm_add_ps(fjz0,tz);
782 /**************************
783 * CALCULATE INTERACTIONS *
784 **************************/
786 /* COULOMB ELECTROSTATICS */
787 velec = _mm_mul_ps(qq11,rinv11);
788 felec = _mm_mul_ps(velec,rinvsq11);
790 /* Update potential sum for this i atom from the interaction with this j atom. */
791 velec = _mm_andnot_ps(dummy_mask,velec);
792 velecsum = _mm_add_ps(velecsum,velec);
796 fscal = _mm_andnot_ps(dummy_mask,fscal);
798 /* Calculate temporary vectorial force */
799 tx = _mm_mul_ps(fscal,dx11);
800 ty = _mm_mul_ps(fscal,dy11);
801 tz = _mm_mul_ps(fscal,dz11);
803 /* Update vectorial force */
804 fix1 = _mm_add_ps(fix1,tx);
805 fiy1 = _mm_add_ps(fiy1,ty);
806 fiz1 = _mm_add_ps(fiz1,tz);
808 fjx1 = _mm_add_ps(fjx1,tx);
809 fjy1 = _mm_add_ps(fjy1,ty);
810 fjz1 = _mm_add_ps(fjz1,tz);
812 /**************************
813 * CALCULATE INTERACTIONS *
814 **************************/
816 /* COULOMB ELECTROSTATICS */
817 velec = _mm_mul_ps(qq12,rinv12);
818 felec = _mm_mul_ps(velec,rinvsq12);
820 /* Update potential sum for this i atom from the interaction with this j atom. */
821 velec = _mm_andnot_ps(dummy_mask,velec);
822 velecsum = _mm_add_ps(velecsum,velec);
826 fscal = _mm_andnot_ps(dummy_mask,fscal);
828 /* Calculate temporary vectorial force */
829 tx = _mm_mul_ps(fscal,dx12);
830 ty = _mm_mul_ps(fscal,dy12);
831 tz = _mm_mul_ps(fscal,dz12);
833 /* Update vectorial force */
834 fix1 = _mm_add_ps(fix1,tx);
835 fiy1 = _mm_add_ps(fiy1,ty);
836 fiz1 = _mm_add_ps(fiz1,tz);
838 fjx2 = _mm_add_ps(fjx2,tx);
839 fjy2 = _mm_add_ps(fjy2,ty);
840 fjz2 = _mm_add_ps(fjz2,tz);
842 /**************************
843 * CALCULATE INTERACTIONS *
844 **************************/
846 /* COULOMB ELECTROSTATICS */
847 velec = _mm_mul_ps(qq20,rinv20);
848 felec = _mm_mul_ps(velec,rinvsq20);
850 /* Update potential sum for this i atom from the interaction with this j atom. */
851 velec = _mm_andnot_ps(dummy_mask,velec);
852 velecsum = _mm_add_ps(velecsum,velec);
856 fscal = _mm_andnot_ps(dummy_mask,fscal);
858 /* Calculate temporary vectorial force */
859 tx = _mm_mul_ps(fscal,dx20);
860 ty = _mm_mul_ps(fscal,dy20);
861 tz = _mm_mul_ps(fscal,dz20);
863 /* Update vectorial force */
864 fix2 = _mm_add_ps(fix2,tx);
865 fiy2 = _mm_add_ps(fiy2,ty);
866 fiz2 = _mm_add_ps(fiz2,tz);
868 fjx0 = _mm_add_ps(fjx0,tx);
869 fjy0 = _mm_add_ps(fjy0,ty);
870 fjz0 = _mm_add_ps(fjz0,tz);
872 /**************************
873 * CALCULATE INTERACTIONS *
874 **************************/
876 /* COULOMB ELECTROSTATICS */
877 velec = _mm_mul_ps(qq21,rinv21);
878 felec = _mm_mul_ps(velec,rinvsq21);
880 /* Update potential sum for this i atom from the interaction with this j atom. */
881 velec = _mm_andnot_ps(dummy_mask,velec);
882 velecsum = _mm_add_ps(velecsum,velec);
886 fscal = _mm_andnot_ps(dummy_mask,fscal);
888 /* Calculate temporary vectorial force */
889 tx = _mm_mul_ps(fscal,dx21);
890 ty = _mm_mul_ps(fscal,dy21);
891 tz = _mm_mul_ps(fscal,dz21);
893 /* Update vectorial force */
894 fix2 = _mm_add_ps(fix2,tx);
895 fiy2 = _mm_add_ps(fiy2,ty);
896 fiz2 = _mm_add_ps(fiz2,tz);
898 fjx1 = _mm_add_ps(fjx1,tx);
899 fjy1 = _mm_add_ps(fjy1,ty);
900 fjz1 = _mm_add_ps(fjz1,tz);
902 /**************************
903 * CALCULATE INTERACTIONS *
904 **************************/
906 /* COULOMB ELECTROSTATICS */
907 velec = _mm_mul_ps(qq22,rinv22);
908 felec = _mm_mul_ps(velec,rinvsq22);
910 /* Update potential sum for this i atom from the interaction with this j atom. */
911 velec = _mm_andnot_ps(dummy_mask,velec);
912 velecsum = _mm_add_ps(velecsum,velec);
916 fscal = _mm_andnot_ps(dummy_mask,fscal);
918 /* Calculate temporary vectorial force */
919 tx = _mm_mul_ps(fscal,dx22);
920 ty = _mm_mul_ps(fscal,dy22);
921 tz = _mm_mul_ps(fscal,dz22);
923 /* Update vectorial force */
924 fix2 = _mm_add_ps(fix2,tx);
925 fiy2 = _mm_add_ps(fiy2,ty);
926 fiz2 = _mm_add_ps(fiz2,tz);
928 fjx2 = _mm_add_ps(fjx2,tx);
929 fjy2 = _mm_add_ps(fjy2,ty);
930 fjz2 = _mm_add_ps(fjz2,tz);
932 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
933 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
934 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
935 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
937 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
938 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
940 /* Inner loop uses 264 flops */
943 /* End of innermost loop */
945 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
946 f+i_coord_offset,fshift+i_shift_offset);
949 /* Update potential energies */
950 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
951 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
953 /* Increment number of inner iterations */
954 inneriter += j_index_end - j_index_start;
956 /* Outer loop uses 20 flops */
959 /* Increment number of outer iterations */
962 /* Update outer/inner flops */
964 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*264);
967 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwLJ_GeomW3W3_F_sse4_1_single
968 * Electrostatics interaction: Coulomb
969 * VdW interaction: LennardJones
970 * Geometry: Water3-Water3
971 * Calculate force/pot: Force
974 nb_kernel_ElecCoul_VdwLJ_GeomW3W3_F_sse4_1_single
975 (t_nblist * gmx_restrict nlist,
976 rvec * gmx_restrict xx,
977 rvec * gmx_restrict ff,
978 t_forcerec * gmx_restrict fr,
979 t_mdatoms * gmx_restrict mdatoms,
980 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
981 t_nrnb * gmx_restrict nrnb)
983 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
984 * just 0 for non-waters.
985 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
986 * jnr indices corresponding to data put in the four positions in the SIMD register.
988 int i_shift_offset,i_coord_offset,outeriter,inneriter;
989 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
990 int jnrA,jnrB,jnrC,jnrD;
991 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
992 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
993 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
995 real *shiftvec,*fshift,*x,*f;
996 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
998 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1000 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1002 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1004 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1005 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1006 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1007 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1008 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1009 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1010 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1011 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1012 __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1013 __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1014 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1015 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1016 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1017 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1018 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1019 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1020 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1023 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1026 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
1027 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
1028 __m128 dummy_mask,cutoff_mask;
1029 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1030 __m128 one = _mm_set1_ps(1.0);
1031 __m128 two = _mm_set1_ps(2.0);
1037 jindex = nlist->jindex;
1039 shiftidx = nlist->shift;
1041 shiftvec = fr->shift_vec[0];
1042 fshift = fr->fshift[0];
1043 facel = _mm_set1_ps(fr->epsfac);
1044 charge = mdatoms->chargeA;
1045 nvdwtype = fr->ntype;
1046 vdwparam = fr->nbfp;
1047 vdwtype = mdatoms->typeA;
1049 /* Setup water-specific parameters */
1050 inr = nlist->iinr[0];
1051 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
1052 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1053 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1054 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1056 jq0 = _mm_set1_ps(charge[inr+0]);
1057 jq1 = _mm_set1_ps(charge[inr+1]);
1058 jq2 = _mm_set1_ps(charge[inr+2]);
1059 vdwjidx0A = 2*vdwtype[inr+0];
1060 qq00 = _mm_mul_ps(iq0,jq0);
1061 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1062 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1063 qq01 = _mm_mul_ps(iq0,jq1);
1064 qq02 = _mm_mul_ps(iq0,jq2);
1065 qq10 = _mm_mul_ps(iq1,jq0);
1066 qq11 = _mm_mul_ps(iq1,jq1);
1067 qq12 = _mm_mul_ps(iq1,jq2);
1068 qq20 = _mm_mul_ps(iq2,jq0);
1069 qq21 = _mm_mul_ps(iq2,jq1);
1070 qq22 = _mm_mul_ps(iq2,jq2);
1072 /* Avoid stupid compiler warnings */
1073 jnrA = jnrB = jnrC = jnrD = 0;
1074 j_coord_offsetA = 0;
1075 j_coord_offsetB = 0;
1076 j_coord_offsetC = 0;
1077 j_coord_offsetD = 0;
1082 for(iidx=0;iidx<4*DIM;iidx++)
1084 scratch[iidx] = 0.0;
1087 /* Start outer loop over neighborlists */
1088 for(iidx=0; iidx<nri; iidx++)
1090 /* Load shift vector for this list */
1091 i_shift_offset = DIM*shiftidx[iidx];
1093 /* Load limits for loop over neighbors */
1094 j_index_start = jindex[iidx];
1095 j_index_end = jindex[iidx+1];
1097 /* Get outer coordinate index */
1099 i_coord_offset = DIM*inr;
1101 /* Load i particle coords and add shift vector */
1102 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1103 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1105 fix0 = _mm_setzero_ps();
1106 fiy0 = _mm_setzero_ps();
1107 fiz0 = _mm_setzero_ps();
1108 fix1 = _mm_setzero_ps();
1109 fiy1 = _mm_setzero_ps();
1110 fiz1 = _mm_setzero_ps();
1111 fix2 = _mm_setzero_ps();
1112 fiy2 = _mm_setzero_ps();
1113 fiz2 = _mm_setzero_ps();
1115 /* Start inner kernel loop */
1116 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1119 /* Get j neighbor index, and coordinate index */
1121 jnrB = jjnr[jidx+1];
1122 jnrC = jjnr[jidx+2];
1123 jnrD = jjnr[jidx+3];
1124 j_coord_offsetA = DIM*jnrA;
1125 j_coord_offsetB = DIM*jnrB;
1126 j_coord_offsetC = DIM*jnrC;
1127 j_coord_offsetD = DIM*jnrD;
1129 /* load j atom coordinates */
1130 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1131 x+j_coord_offsetC,x+j_coord_offsetD,
1132 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1134 /* Calculate displacement vector */
1135 dx00 = _mm_sub_ps(ix0,jx0);
1136 dy00 = _mm_sub_ps(iy0,jy0);
1137 dz00 = _mm_sub_ps(iz0,jz0);
1138 dx01 = _mm_sub_ps(ix0,jx1);
1139 dy01 = _mm_sub_ps(iy0,jy1);
1140 dz01 = _mm_sub_ps(iz0,jz1);
1141 dx02 = _mm_sub_ps(ix0,jx2);
1142 dy02 = _mm_sub_ps(iy0,jy2);
1143 dz02 = _mm_sub_ps(iz0,jz2);
1144 dx10 = _mm_sub_ps(ix1,jx0);
1145 dy10 = _mm_sub_ps(iy1,jy0);
1146 dz10 = _mm_sub_ps(iz1,jz0);
1147 dx11 = _mm_sub_ps(ix1,jx1);
1148 dy11 = _mm_sub_ps(iy1,jy1);
1149 dz11 = _mm_sub_ps(iz1,jz1);
1150 dx12 = _mm_sub_ps(ix1,jx2);
1151 dy12 = _mm_sub_ps(iy1,jy2);
1152 dz12 = _mm_sub_ps(iz1,jz2);
1153 dx20 = _mm_sub_ps(ix2,jx0);
1154 dy20 = _mm_sub_ps(iy2,jy0);
1155 dz20 = _mm_sub_ps(iz2,jz0);
1156 dx21 = _mm_sub_ps(ix2,jx1);
1157 dy21 = _mm_sub_ps(iy2,jy1);
1158 dz21 = _mm_sub_ps(iz2,jz1);
1159 dx22 = _mm_sub_ps(ix2,jx2);
1160 dy22 = _mm_sub_ps(iy2,jy2);
1161 dz22 = _mm_sub_ps(iz2,jz2);
1163 /* Calculate squared distance and things based on it */
1164 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1165 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1166 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1167 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1168 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1169 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1170 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1171 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1172 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1174 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1175 rinv01 = gmx_mm_invsqrt_ps(rsq01);
1176 rinv02 = gmx_mm_invsqrt_ps(rsq02);
1177 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1178 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1179 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1180 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1181 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1182 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1184 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1185 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
1186 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
1187 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1188 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1189 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1190 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1191 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1192 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1194 fjx0 = _mm_setzero_ps();
1195 fjy0 = _mm_setzero_ps();
1196 fjz0 = _mm_setzero_ps();
1197 fjx1 = _mm_setzero_ps();
1198 fjy1 = _mm_setzero_ps();
1199 fjz1 = _mm_setzero_ps();
1200 fjx2 = _mm_setzero_ps();
1201 fjy2 = _mm_setzero_ps();
1202 fjz2 = _mm_setzero_ps();
1204 /**************************
1205 * CALCULATE INTERACTIONS *
1206 **************************/
1208 /* COULOMB ELECTROSTATICS */
1209 velec = _mm_mul_ps(qq00,rinv00);
1210 felec = _mm_mul_ps(velec,rinvsq00);
1212 /* LENNARD-JONES DISPERSION/REPULSION */
1214 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1215 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1217 fscal = _mm_add_ps(felec,fvdw);
1219 /* Calculate temporary vectorial force */
1220 tx = _mm_mul_ps(fscal,dx00);
1221 ty = _mm_mul_ps(fscal,dy00);
1222 tz = _mm_mul_ps(fscal,dz00);
1224 /* Update vectorial force */
1225 fix0 = _mm_add_ps(fix0,tx);
1226 fiy0 = _mm_add_ps(fiy0,ty);
1227 fiz0 = _mm_add_ps(fiz0,tz);
1229 fjx0 = _mm_add_ps(fjx0,tx);
1230 fjy0 = _mm_add_ps(fjy0,ty);
1231 fjz0 = _mm_add_ps(fjz0,tz);
1233 /**************************
1234 * CALCULATE INTERACTIONS *
1235 **************************/
1237 /* COULOMB ELECTROSTATICS */
1238 velec = _mm_mul_ps(qq01,rinv01);
1239 felec = _mm_mul_ps(velec,rinvsq01);
1243 /* Calculate temporary vectorial force */
1244 tx = _mm_mul_ps(fscal,dx01);
1245 ty = _mm_mul_ps(fscal,dy01);
1246 tz = _mm_mul_ps(fscal,dz01);
1248 /* Update vectorial force */
1249 fix0 = _mm_add_ps(fix0,tx);
1250 fiy0 = _mm_add_ps(fiy0,ty);
1251 fiz0 = _mm_add_ps(fiz0,tz);
1253 fjx1 = _mm_add_ps(fjx1,tx);
1254 fjy1 = _mm_add_ps(fjy1,ty);
1255 fjz1 = _mm_add_ps(fjz1,tz);
1257 /**************************
1258 * CALCULATE INTERACTIONS *
1259 **************************/
1261 /* COULOMB ELECTROSTATICS */
1262 velec = _mm_mul_ps(qq02,rinv02);
1263 felec = _mm_mul_ps(velec,rinvsq02);
1267 /* Calculate temporary vectorial force */
1268 tx = _mm_mul_ps(fscal,dx02);
1269 ty = _mm_mul_ps(fscal,dy02);
1270 tz = _mm_mul_ps(fscal,dz02);
1272 /* Update vectorial force */
1273 fix0 = _mm_add_ps(fix0,tx);
1274 fiy0 = _mm_add_ps(fiy0,ty);
1275 fiz0 = _mm_add_ps(fiz0,tz);
1277 fjx2 = _mm_add_ps(fjx2,tx);
1278 fjy2 = _mm_add_ps(fjy2,ty);
1279 fjz2 = _mm_add_ps(fjz2,tz);
1281 /**************************
1282 * CALCULATE INTERACTIONS *
1283 **************************/
1285 /* COULOMB ELECTROSTATICS */
1286 velec = _mm_mul_ps(qq10,rinv10);
1287 felec = _mm_mul_ps(velec,rinvsq10);
1291 /* Calculate temporary vectorial force */
1292 tx = _mm_mul_ps(fscal,dx10);
1293 ty = _mm_mul_ps(fscal,dy10);
1294 tz = _mm_mul_ps(fscal,dz10);
1296 /* Update vectorial force */
1297 fix1 = _mm_add_ps(fix1,tx);
1298 fiy1 = _mm_add_ps(fiy1,ty);
1299 fiz1 = _mm_add_ps(fiz1,tz);
1301 fjx0 = _mm_add_ps(fjx0,tx);
1302 fjy0 = _mm_add_ps(fjy0,ty);
1303 fjz0 = _mm_add_ps(fjz0,tz);
1305 /**************************
1306 * CALCULATE INTERACTIONS *
1307 **************************/
1309 /* COULOMB ELECTROSTATICS */
1310 velec = _mm_mul_ps(qq11,rinv11);
1311 felec = _mm_mul_ps(velec,rinvsq11);
1315 /* Calculate temporary vectorial force */
1316 tx = _mm_mul_ps(fscal,dx11);
1317 ty = _mm_mul_ps(fscal,dy11);
1318 tz = _mm_mul_ps(fscal,dz11);
1320 /* Update vectorial force */
1321 fix1 = _mm_add_ps(fix1,tx);
1322 fiy1 = _mm_add_ps(fiy1,ty);
1323 fiz1 = _mm_add_ps(fiz1,tz);
1325 fjx1 = _mm_add_ps(fjx1,tx);
1326 fjy1 = _mm_add_ps(fjy1,ty);
1327 fjz1 = _mm_add_ps(fjz1,tz);
1329 /**************************
1330 * CALCULATE INTERACTIONS *
1331 **************************/
1333 /* COULOMB ELECTROSTATICS */
1334 velec = _mm_mul_ps(qq12,rinv12);
1335 felec = _mm_mul_ps(velec,rinvsq12);
1339 /* Calculate temporary vectorial force */
1340 tx = _mm_mul_ps(fscal,dx12);
1341 ty = _mm_mul_ps(fscal,dy12);
1342 tz = _mm_mul_ps(fscal,dz12);
1344 /* Update vectorial force */
1345 fix1 = _mm_add_ps(fix1,tx);
1346 fiy1 = _mm_add_ps(fiy1,ty);
1347 fiz1 = _mm_add_ps(fiz1,tz);
1349 fjx2 = _mm_add_ps(fjx2,tx);
1350 fjy2 = _mm_add_ps(fjy2,ty);
1351 fjz2 = _mm_add_ps(fjz2,tz);
1353 /**************************
1354 * CALCULATE INTERACTIONS *
1355 **************************/
1357 /* COULOMB ELECTROSTATICS */
1358 velec = _mm_mul_ps(qq20,rinv20);
1359 felec = _mm_mul_ps(velec,rinvsq20);
1363 /* Calculate temporary vectorial force */
1364 tx = _mm_mul_ps(fscal,dx20);
1365 ty = _mm_mul_ps(fscal,dy20);
1366 tz = _mm_mul_ps(fscal,dz20);
1368 /* Update vectorial force */
1369 fix2 = _mm_add_ps(fix2,tx);
1370 fiy2 = _mm_add_ps(fiy2,ty);
1371 fiz2 = _mm_add_ps(fiz2,tz);
1373 fjx0 = _mm_add_ps(fjx0,tx);
1374 fjy0 = _mm_add_ps(fjy0,ty);
1375 fjz0 = _mm_add_ps(fjz0,tz);
1377 /**************************
1378 * CALCULATE INTERACTIONS *
1379 **************************/
1381 /* COULOMB ELECTROSTATICS */
1382 velec = _mm_mul_ps(qq21,rinv21);
1383 felec = _mm_mul_ps(velec,rinvsq21);
1387 /* Calculate temporary vectorial force */
1388 tx = _mm_mul_ps(fscal,dx21);
1389 ty = _mm_mul_ps(fscal,dy21);
1390 tz = _mm_mul_ps(fscal,dz21);
1392 /* Update vectorial force */
1393 fix2 = _mm_add_ps(fix2,tx);
1394 fiy2 = _mm_add_ps(fiy2,ty);
1395 fiz2 = _mm_add_ps(fiz2,tz);
1397 fjx1 = _mm_add_ps(fjx1,tx);
1398 fjy1 = _mm_add_ps(fjy1,ty);
1399 fjz1 = _mm_add_ps(fjz1,tz);
1401 /**************************
1402 * CALCULATE INTERACTIONS *
1403 **************************/
1405 /* COULOMB ELECTROSTATICS */
1406 velec = _mm_mul_ps(qq22,rinv22);
1407 felec = _mm_mul_ps(velec,rinvsq22);
1411 /* Calculate temporary vectorial force */
1412 tx = _mm_mul_ps(fscal,dx22);
1413 ty = _mm_mul_ps(fscal,dy22);
1414 tz = _mm_mul_ps(fscal,dz22);
1416 /* Update vectorial force */
1417 fix2 = _mm_add_ps(fix2,tx);
1418 fiy2 = _mm_add_ps(fiy2,ty);
1419 fiz2 = _mm_add_ps(fiz2,tz);
1421 fjx2 = _mm_add_ps(fjx2,tx);
1422 fjy2 = _mm_add_ps(fjy2,ty);
1423 fjz2 = _mm_add_ps(fjz2,tz);
1425 fjptrA = f+j_coord_offsetA;
1426 fjptrB = f+j_coord_offsetB;
1427 fjptrC = f+j_coord_offsetC;
1428 fjptrD = f+j_coord_offsetD;
1430 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1431 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1433 /* Inner loop uses 250 flops */
1436 if(jidx<j_index_end)
1439 /* Get j neighbor index, and coordinate index */
1440 jnrlistA = jjnr[jidx];
1441 jnrlistB = jjnr[jidx+1];
1442 jnrlistC = jjnr[jidx+2];
1443 jnrlistD = jjnr[jidx+3];
1444 /* Sign of each element will be negative for non-real atoms.
1445 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1446 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1448 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1449 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1450 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1451 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1452 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1453 j_coord_offsetA = DIM*jnrA;
1454 j_coord_offsetB = DIM*jnrB;
1455 j_coord_offsetC = DIM*jnrC;
1456 j_coord_offsetD = DIM*jnrD;
1458 /* load j atom coordinates */
1459 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1460 x+j_coord_offsetC,x+j_coord_offsetD,
1461 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1463 /* Calculate displacement vector */
1464 dx00 = _mm_sub_ps(ix0,jx0);
1465 dy00 = _mm_sub_ps(iy0,jy0);
1466 dz00 = _mm_sub_ps(iz0,jz0);
1467 dx01 = _mm_sub_ps(ix0,jx1);
1468 dy01 = _mm_sub_ps(iy0,jy1);
1469 dz01 = _mm_sub_ps(iz0,jz1);
1470 dx02 = _mm_sub_ps(ix0,jx2);
1471 dy02 = _mm_sub_ps(iy0,jy2);
1472 dz02 = _mm_sub_ps(iz0,jz2);
1473 dx10 = _mm_sub_ps(ix1,jx0);
1474 dy10 = _mm_sub_ps(iy1,jy0);
1475 dz10 = _mm_sub_ps(iz1,jz0);
1476 dx11 = _mm_sub_ps(ix1,jx1);
1477 dy11 = _mm_sub_ps(iy1,jy1);
1478 dz11 = _mm_sub_ps(iz1,jz1);
1479 dx12 = _mm_sub_ps(ix1,jx2);
1480 dy12 = _mm_sub_ps(iy1,jy2);
1481 dz12 = _mm_sub_ps(iz1,jz2);
1482 dx20 = _mm_sub_ps(ix2,jx0);
1483 dy20 = _mm_sub_ps(iy2,jy0);
1484 dz20 = _mm_sub_ps(iz2,jz0);
1485 dx21 = _mm_sub_ps(ix2,jx1);
1486 dy21 = _mm_sub_ps(iy2,jy1);
1487 dz21 = _mm_sub_ps(iz2,jz1);
1488 dx22 = _mm_sub_ps(ix2,jx2);
1489 dy22 = _mm_sub_ps(iy2,jy2);
1490 dz22 = _mm_sub_ps(iz2,jz2);
1492 /* Calculate squared distance and things based on it */
1493 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1494 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1495 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1496 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1497 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1498 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1499 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1500 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1501 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1503 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1504 rinv01 = gmx_mm_invsqrt_ps(rsq01);
1505 rinv02 = gmx_mm_invsqrt_ps(rsq02);
1506 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1507 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1508 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1509 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1510 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1511 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1513 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1514 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
1515 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
1516 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1517 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1518 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1519 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1520 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1521 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1523 fjx0 = _mm_setzero_ps();
1524 fjy0 = _mm_setzero_ps();
1525 fjz0 = _mm_setzero_ps();
1526 fjx1 = _mm_setzero_ps();
1527 fjy1 = _mm_setzero_ps();
1528 fjz1 = _mm_setzero_ps();
1529 fjx2 = _mm_setzero_ps();
1530 fjy2 = _mm_setzero_ps();
1531 fjz2 = _mm_setzero_ps();
1533 /**************************
1534 * CALCULATE INTERACTIONS *
1535 **************************/
1537 /* COULOMB ELECTROSTATICS */
1538 velec = _mm_mul_ps(qq00,rinv00);
1539 felec = _mm_mul_ps(velec,rinvsq00);
1541 /* LENNARD-JONES DISPERSION/REPULSION */
1543 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1544 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1546 fscal = _mm_add_ps(felec,fvdw);
1548 fscal = _mm_andnot_ps(dummy_mask,fscal);
1550 /* Calculate temporary vectorial force */
1551 tx = _mm_mul_ps(fscal,dx00);
1552 ty = _mm_mul_ps(fscal,dy00);
1553 tz = _mm_mul_ps(fscal,dz00);
1555 /* Update vectorial force */
1556 fix0 = _mm_add_ps(fix0,tx);
1557 fiy0 = _mm_add_ps(fiy0,ty);
1558 fiz0 = _mm_add_ps(fiz0,tz);
1560 fjx0 = _mm_add_ps(fjx0,tx);
1561 fjy0 = _mm_add_ps(fjy0,ty);
1562 fjz0 = _mm_add_ps(fjz0,tz);
1564 /**************************
1565 * CALCULATE INTERACTIONS *
1566 **************************/
1568 /* COULOMB ELECTROSTATICS */
1569 velec = _mm_mul_ps(qq01,rinv01);
1570 felec = _mm_mul_ps(velec,rinvsq01);
1574 fscal = _mm_andnot_ps(dummy_mask,fscal);
1576 /* Calculate temporary vectorial force */
1577 tx = _mm_mul_ps(fscal,dx01);
1578 ty = _mm_mul_ps(fscal,dy01);
1579 tz = _mm_mul_ps(fscal,dz01);
1581 /* Update vectorial force */
1582 fix0 = _mm_add_ps(fix0,tx);
1583 fiy0 = _mm_add_ps(fiy0,ty);
1584 fiz0 = _mm_add_ps(fiz0,tz);
1586 fjx1 = _mm_add_ps(fjx1,tx);
1587 fjy1 = _mm_add_ps(fjy1,ty);
1588 fjz1 = _mm_add_ps(fjz1,tz);
1590 /**************************
1591 * CALCULATE INTERACTIONS *
1592 **************************/
1594 /* COULOMB ELECTROSTATICS */
1595 velec = _mm_mul_ps(qq02,rinv02);
1596 felec = _mm_mul_ps(velec,rinvsq02);
1600 fscal = _mm_andnot_ps(dummy_mask,fscal);
1602 /* Calculate temporary vectorial force */
1603 tx = _mm_mul_ps(fscal,dx02);
1604 ty = _mm_mul_ps(fscal,dy02);
1605 tz = _mm_mul_ps(fscal,dz02);
1607 /* Update vectorial force */
1608 fix0 = _mm_add_ps(fix0,tx);
1609 fiy0 = _mm_add_ps(fiy0,ty);
1610 fiz0 = _mm_add_ps(fiz0,tz);
1612 fjx2 = _mm_add_ps(fjx2,tx);
1613 fjy2 = _mm_add_ps(fjy2,ty);
1614 fjz2 = _mm_add_ps(fjz2,tz);
1616 /**************************
1617 * CALCULATE INTERACTIONS *
1618 **************************/
1620 /* COULOMB ELECTROSTATICS */
1621 velec = _mm_mul_ps(qq10,rinv10);
1622 felec = _mm_mul_ps(velec,rinvsq10);
1626 fscal = _mm_andnot_ps(dummy_mask,fscal);
1628 /* Calculate temporary vectorial force */
1629 tx = _mm_mul_ps(fscal,dx10);
1630 ty = _mm_mul_ps(fscal,dy10);
1631 tz = _mm_mul_ps(fscal,dz10);
1633 /* Update vectorial force */
1634 fix1 = _mm_add_ps(fix1,tx);
1635 fiy1 = _mm_add_ps(fiy1,ty);
1636 fiz1 = _mm_add_ps(fiz1,tz);
1638 fjx0 = _mm_add_ps(fjx0,tx);
1639 fjy0 = _mm_add_ps(fjy0,ty);
1640 fjz0 = _mm_add_ps(fjz0,tz);
1642 /**************************
1643 * CALCULATE INTERACTIONS *
1644 **************************/
1646 /* COULOMB ELECTROSTATICS */
1647 velec = _mm_mul_ps(qq11,rinv11);
1648 felec = _mm_mul_ps(velec,rinvsq11);
1652 fscal = _mm_andnot_ps(dummy_mask,fscal);
1654 /* Calculate temporary vectorial force */
1655 tx = _mm_mul_ps(fscal,dx11);
1656 ty = _mm_mul_ps(fscal,dy11);
1657 tz = _mm_mul_ps(fscal,dz11);
1659 /* Update vectorial force */
1660 fix1 = _mm_add_ps(fix1,tx);
1661 fiy1 = _mm_add_ps(fiy1,ty);
1662 fiz1 = _mm_add_ps(fiz1,tz);
1664 fjx1 = _mm_add_ps(fjx1,tx);
1665 fjy1 = _mm_add_ps(fjy1,ty);
1666 fjz1 = _mm_add_ps(fjz1,tz);
1668 /**************************
1669 * CALCULATE INTERACTIONS *
1670 **************************/
1672 /* COULOMB ELECTROSTATICS */
1673 velec = _mm_mul_ps(qq12,rinv12);
1674 felec = _mm_mul_ps(velec,rinvsq12);
1678 fscal = _mm_andnot_ps(dummy_mask,fscal);
1680 /* Calculate temporary vectorial force */
1681 tx = _mm_mul_ps(fscal,dx12);
1682 ty = _mm_mul_ps(fscal,dy12);
1683 tz = _mm_mul_ps(fscal,dz12);
1685 /* Update vectorial force */
1686 fix1 = _mm_add_ps(fix1,tx);
1687 fiy1 = _mm_add_ps(fiy1,ty);
1688 fiz1 = _mm_add_ps(fiz1,tz);
1690 fjx2 = _mm_add_ps(fjx2,tx);
1691 fjy2 = _mm_add_ps(fjy2,ty);
1692 fjz2 = _mm_add_ps(fjz2,tz);
1694 /**************************
1695 * CALCULATE INTERACTIONS *
1696 **************************/
1698 /* COULOMB ELECTROSTATICS */
1699 velec = _mm_mul_ps(qq20,rinv20);
1700 felec = _mm_mul_ps(velec,rinvsq20);
1704 fscal = _mm_andnot_ps(dummy_mask,fscal);
1706 /* Calculate temporary vectorial force */
1707 tx = _mm_mul_ps(fscal,dx20);
1708 ty = _mm_mul_ps(fscal,dy20);
1709 tz = _mm_mul_ps(fscal,dz20);
1711 /* Update vectorial force */
1712 fix2 = _mm_add_ps(fix2,tx);
1713 fiy2 = _mm_add_ps(fiy2,ty);
1714 fiz2 = _mm_add_ps(fiz2,tz);
1716 fjx0 = _mm_add_ps(fjx0,tx);
1717 fjy0 = _mm_add_ps(fjy0,ty);
1718 fjz0 = _mm_add_ps(fjz0,tz);
1720 /**************************
1721 * CALCULATE INTERACTIONS *
1722 **************************/
1724 /* COULOMB ELECTROSTATICS */
1725 velec = _mm_mul_ps(qq21,rinv21);
1726 felec = _mm_mul_ps(velec,rinvsq21);
1730 fscal = _mm_andnot_ps(dummy_mask,fscal);
1732 /* Calculate temporary vectorial force */
1733 tx = _mm_mul_ps(fscal,dx21);
1734 ty = _mm_mul_ps(fscal,dy21);
1735 tz = _mm_mul_ps(fscal,dz21);
1737 /* Update vectorial force */
1738 fix2 = _mm_add_ps(fix2,tx);
1739 fiy2 = _mm_add_ps(fiy2,ty);
1740 fiz2 = _mm_add_ps(fiz2,tz);
1742 fjx1 = _mm_add_ps(fjx1,tx);
1743 fjy1 = _mm_add_ps(fjy1,ty);
1744 fjz1 = _mm_add_ps(fjz1,tz);
1746 /**************************
1747 * CALCULATE INTERACTIONS *
1748 **************************/
1750 /* COULOMB ELECTROSTATICS */
1751 velec = _mm_mul_ps(qq22,rinv22);
1752 felec = _mm_mul_ps(velec,rinvsq22);
1756 fscal = _mm_andnot_ps(dummy_mask,fscal);
1758 /* Calculate temporary vectorial force */
1759 tx = _mm_mul_ps(fscal,dx22);
1760 ty = _mm_mul_ps(fscal,dy22);
1761 tz = _mm_mul_ps(fscal,dz22);
1763 /* Update vectorial force */
1764 fix2 = _mm_add_ps(fix2,tx);
1765 fiy2 = _mm_add_ps(fiy2,ty);
1766 fiz2 = _mm_add_ps(fiz2,tz);
1768 fjx2 = _mm_add_ps(fjx2,tx);
1769 fjy2 = _mm_add_ps(fjy2,ty);
1770 fjz2 = _mm_add_ps(fjz2,tz);
1772 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1773 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1774 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1775 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1777 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1778 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1780 /* Inner loop uses 250 flops */
1783 /* End of innermost loop */
1785 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1786 f+i_coord_offset,fshift+i_shift_offset);
1788 /* Increment number of inner iterations */
1789 inneriter += j_index_end - j_index_start;
1791 /* Outer loop uses 18 flops */
1794 /* Increment number of outer iterations */
1797 /* Update outer/inner flops */
1799 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*250);