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36 * Note: this file was generated by the GROMACS sse2_double kernel generator.
42 #include "../nb_kernel.h"
43 #include "types/simple.h"
44 #include "gromacs/math/vec.h"
47 #include "gromacs/simd/math_x86_sse2_double.h"
48 #include "kernelutil_x86_sse2_double.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwLJ_GeomW4W4_VF_sse2_double
52 * Electrostatics interaction: ReactionField
53 * VdW interaction: LennardJones
54 * Geometry: Water4-Water4
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecRF_VdwLJ_GeomW4W4_VF_sse2_double
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 refer to j loop unrolling done with SSE double precision, e.g. for the two 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;
75 int j_coord_offsetA,j_coord_offsetB;
76 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
78 real *shiftvec,*fshift,*x,*f;
79 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
81 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
83 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
85 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
87 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
88 int vdwjidx0A,vdwjidx0B;
89 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
90 int vdwjidx1A,vdwjidx1B;
91 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
92 int vdwjidx2A,vdwjidx2B;
93 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
94 int vdwjidx3A,vdwjidx3B;
95 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
96 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
97 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
98 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
99 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
100 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
101 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
102 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
103 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
104 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
105 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
106 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
109 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
112 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
113 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
114 __m128d dummy_mask,cutoff_mask;
115 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
116 __m128d one = _mm_set1_pd(1.0);
117 __m128d two = _mm_set1_pd(2.0);
123 jindex = nlist->jindex;
125 shiftidx = nlist->shift;
127 shiftvec = fr->shift_vec[0];
128 fshift = fr->fshift[0];
129 facel = _mm_set1_pd(fr->epsfac);
130 charge = mdatoms->chargeA;
131 krf = _mm_set1_pd(fr->ic->k_rf);
132 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
133 crf = _mm_set1_pd(fr->ic->c_rf);
134 nvdwtype = fr->ntype;
136 vdwtype = mdatoms->typeA;
138 /* Setup water-specific parameters */
139 inr = nlist->iinr[0];
140 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
141 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
142 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
143 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
145 jq1 = _mm_set1_pd(charge[inr+1]);
146 jq2 = _mm_set1_pd(charge[inr+2]);
147 jq3 = _mm_set1_pd(charge[inr+3]);
148 vdwjidx0A = 2*vdwtype[inr+0];
149 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
150 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
151 qq11 = _mm_mul_pd(iq1,jq1);
152 qq12 = _mm_mul_pd(iq1,jq2);
153 qq13 = _mm_mul_pd(iq1,jq3);
154 qq21 = _mm_mul_pd(iq2,jq1);
155 qq22 = _mm_mul_pd(iq2,jq2);
156 qq23 = _mm_mul_pd(iq2,jq3);
157 qq31 = _mm_mul_pd(iq3,jq1);
158 qq32 = _mm_mul_pd(iq3,jq2);
159 qq33 = _mm_mul_pd(iq3,jq3);
161 /* Avoid stupid compiler warnings */
169 /* Start outer loop over neighborlists */
170 for(iidx=0; iidx<nri; iidx++)
172 /* Load shift vector for this list */
173 i_shift_offset = DIM*shiftidx[iidx];
175 /* Load limits for loop over neighbors */
176 j_index_start = jindex[iidx];
177 j_index_end = jindex[iidx+1];
179 /* Get outer coordinate index */
181 i_coord_offset = DIM*inr;
183 /* Load i particle coords and add shift vector */
184 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
185 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
187 fix0 = _mm_setzero_pd();
188 fiy0 = _mm_setzero_pd();
189 fiz0 = _mm_setzero_pd();
190 fix1 = _mm_setzero_pd();
191 fiy1 = _mm_setzero_pd();
192 fiz1 = _mm_setzero_pd();
193 fix2 = _mm_setzero_pd();
194 fiy2 = _mm_setzero_pd();
195 fiz2 = _mm_setzero_pd();
196 fix3 = _mm_setzero_pd();
197 fiy3 = _mm_setzero_pd();
198 fiz3 = _mm_setzero_pd();
200 /* Reset potential sums */
201 velecsum = _mm_setzero_pd();
202 vvdwsum = _mm_setzero_pd();
204 /* Start inner kernel loop */
205 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
208 /* Get j neighbor index, and coordinate index */
211 j_coord_offsetA = DIM*jnrA;
212 j_coord_offsetB = DIM*jnrB;
214 /* load j atom coordinates */
215 gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
216 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
217 &jy2,&jz2,&jx3,&jy3,&jz3);
219 /* Calculate displacement vector */
220 dx00 = _mm_sub_pd(ix0,jx0);
221 dy00 = _mm_sub_pd(iy0,jy0);
222 dz00 = _mm_sub_pd(iz0,jz0);
223 dx11 = _mm_sub_pd(ix1,jx1);
224 dy11 = _mm_sub_pd(iy1,jy1);
225 dz11 = _mm_sub_pd(iz1,jz1);
226 dx12 = _mm_sub_pd(ix1,jx2);
227 dy12 = _mm_sub_pd(iy1,jy2);
228 dz12 = _mm_sub_pd(iz1,jz2);
229 dx13 = _mm_sub_pd(ix1,jx3);
230 dy13 = _mm_sub_pd(iy1,jy3);
231 dz13 = _mm_sub_pd(iz1,jz3);
232 dx21 = _mm_sub_pd(ix2,jx1);
233 dy21 = _mm_sub_pd(iy2,jy1);
234 dz21 = _mm_sub_pd(iz2,jz1);
235 dx22 = _mm_sub_pd(ix2,jx2);
236 dy22 = _mm_sub_pd(iy2,jy2);
237 dz22 = _mm_sub_pd(iz2,jz2);
238 dx23 = _mm_sub_pd(ix2,jx3);
239 dy23 = _mm_sub_pd(iy2,jy3);
240 dz23 = _mm_sub_pd(iz2,jz3);
241 dx31 = _mm_sub_pd(ix3,jx1);
242 dy31 = _mm_sub_pd(iy3,jy1);
243 dz31 = _mm_sub_pd(iz3,jz1);
244 dx32 = _mm_sub_pd(ix3,jx2);
245 dy32 = _mm_sub_pd(iy3,jy2);
246 dz32 = _mm_sub_pd(iz3,jz2);
247 dx33 = _mm_sub_pd(ix3,jx3);
248 dy33 = _mm_sub_pd(iy3,jy3);
249 dz33 = _mm_sub_pd(iz3,jz3);
251 /* Calculate squared distance and things based on it */
252 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
253 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
254 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
255 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
256 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
257 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
258 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
259 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
260 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
261 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
263 rinv11 = gmx_mm_invsqrt_pd(rsq11);
264 rinv12 = gmx_mm_invsqrt_pd(rsq12);
265 rinv13 = gmx_mm_invsqrt_pd(rsq13);
266 rinv21 = gmx_mm_invsqrt_pd(rsq21);
267 rinv22 = gmx_mm_invsqrt_pd(rsq22);
268 rinv23 = gmx_mm_invsqrt_pd(rsq23);
269 rinv31 = gmx_mm_invsqrt_pd(rsq31);
270 rinv32 = gmx_mm_invsqrt_pd(rsq32);
271 rinv33 = gmx_mm_invsqrt_pd(rsq33);
273 rinvsq00 = gmx_mm_inv_pd(rsq00);
274 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
275 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
276 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
277 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
278 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
279 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
280 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
281 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
282 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
284 fjx0 = _mm_setzero_pd();
285 fjy0 = _mm_setzero_pd();
286 fjz0 = _mm_setzero_pd();
287 fjx1 = _mm_setzero_pd();
288 fjy1 = _mm_setzero_pd();
289 fjz1 = _mm_setzero_pd();
290 fjx2 = _mm_setzero_pd();
291 fjy2 = _mm_setzero_pd();
292 fjz2 = _mm_setzero_pd();
293 fjx3 = _mm_setzero_pd();
294 fjy3 = _mm_setzero_pd();
295 fjz3 = _mm_setzero_pd();
297 /**************************
298 * CALCULATE INTERACTIONS *
299 **************************/
301 /* LENNARD-JONES DISPERSION/REPULSION */
303 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
304 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
305 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
306 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
307 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
309 /* Update potential sum for this i atom from the interaction with this j atom. */
310 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
314 /* Calculate temporary vectorial force */
315 tx = _mm_mul_pd(fscal,dx00);
316 ty = _mm_mul_pd(fscal,dy00);
317 tz = _mm_mul_pd(fscal,dz00);
319 /* Update vectorial force */
320 fix0 = _mm_add_pd(fix0,tx);
321 fiy0 = _mm_add_pd(fiy0,ty);
322 fiz0 = _mm_add_pd(fiz0,tz);
324 fjx0 = _mm_add_pd(fjx0,tx);
325 fjy0 = _mm_add_pd(fjy0,ty);
326 fjz0 = _mm_add_pd(fjz0,tz);
328 /**************************
329 * CALCULATE INTERACTIONS *
330 **************************/
332 /* REACTION-FIELD ELECTROSTATICS */
333 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_add_pd(rinv11,_mm_mul_pd(krf,rsq11)),crf));
334 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
336 /* Update potential sum for this i atom from the interaction with this j atom. */
337 velecsum = _mm_add_pd(velecsum,velec);
341 /* Calculate temporary vectorial force */
342 tx = _mm_mul_pd(fscal,dx11);
343 ty = _mm_mul_pd(fscal,dy11);
344 tz = _mm_mul_pd(fscal,dz11);
346 /* Update vectorial force */
347 fix1 = _mm_add_pd(fix1,tx);
348 fiy1 = _mm_add_pd(fiy1,ty);
349 fiz1 = _mm_add_pd(fiz1,tz);
351 fjx1 = _mm_add_pd(fjx1,tx);
352 fjy1 = _mm_add_pd(fjy1,ty);
353 fjz1 = _mm_add_pd(fjz1,tz);
355 /**************************
356 * CALCULATE INTERACTIONS *
357 **************************/
359 /* REACTION-FIELD ELECTROSTATICS */
360 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_add_pd(rinv12,_mm_mul_pd(krf,rsq12)),crf));
361 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
363 /* Update potential sum for this i atom from the interaction with this j atom. */
364 velecsum = _mm_add_pd(velecsum,velec);
368 /* Calculate temporary vectorial force */
369 tx = _mm_mul_pd(fscal,dx12);
370 ty = _mm_mul_pd(fscal,dy12);
371 tz = _mm_mul_pd(fscal,dz12);
373 /* Update vectorial force */
374 fix1 = _mm_add_pd(fix1,tx);
375 fiy1 = _mm_add_pd(fiy1,ty);
376 fiz1 = _mm_add_pd(fiz1,tz);
378 fjx2 = _mm_add_pd(fjx2,tx);
379 fjy2 = _mm_add_pd(fjy2,ty);
380 fjz2 = _mm_add_pd(fjz2,tz);
382 /**************************
383 * CALCULATE INTERACTIONS *
384 **************************/
386 /* REACTION-FIELD ELECTROSTATICS */
387 velec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_add_pd(rinv13,_mm_mul_pd(krf,rsq13)),crf));
388 felec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_mul_pd(rinv13,rinvsq13),krf2));
390 /* Update potential sum for this i atom from the interaction with this j atom. */
391 velecsum = _mm_add_pd(velecsum,velec);
395 /* Calculate temporary vectorial force */
396 tx = _mm_mul_pd(fscal,dx13);
397 ty = _mm_mul_pd(fscal,dy13);
398 tz = _mm_mul_pd(fscal,dz13);
400 /* Update vectorial force */
401 fix1 = _mm_add_pd(fix1,tx);
402 fiy1 = _mm_add_pd(fiy1,ty);
403 fiz1 = _mm_add_pd(fiz1,tz);
405 fjx3 = _mm_add_pd(fjx3,tx);
406 fjy3 = _mm_add_pd(fjy3,ty);
407 fjz3 = _mm_add_pd(fjz3,tz);
409 /**************************
410 * CALCULATE INTERACTIONS *
411 **************************/
413 /* REACTION-FIELD ELECTROSTATICS */
414 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_add_pd(rinv21,_mm_mul_pd(krf,rsq21)),crf));
415 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
417 /* Update potential sum for this i atom from the interaction with this j atom. */
418 velecsum = _mm_add_pd(velecsum,velec);
422 /* Calculate temporary vectorial force */
423 tx = _mm_mul_pd(fscal,dx21);
424 ty = _mm_mul_pd(fscal,dy21);
425 tz = _mm_mul_pd(fscal,dz21);
427 /* Update vectorial force */
428 fix2 = _mm_add_pd(fix2,tx);
429 fiy2 = _mm_add_pd(fiy2,ty);
430 fiz2 = _mm_add_pd(fiz2,tz);
432 fjx1 = _mm_add_pd(fjx1,tx);
433 fjy1 = _mm_add_pd(fjy1,ty);
434 fjz1 = _mm_add_pd(fjz1,tz);
436 /**************************
437 * CALCULATE INTERACTIONS *
438 **************************/
440 /* REACTION-FIELD ELECTROSTATICS */
441 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_add_pd(rinv22,_mm_mul_pd(krf,rsq22)),crf));
442 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
444 /* Update potential sum for this i atom from the interaction with this j atom. */
445 velecsum = _mm_add_pd(velecsum,velec);
449 /* Calculate temporary vectorial force */
450 tx = _mm_mul_pd(fscal,dx22);
451 ty = _mm_mul_pd(fscal,dy22);
452 tz = _mm_mul_pd(fscal,dz22);
454 /* Update vectorial force */
455 fix2 = _mm_add_pd(fix2,tx);
456 fiy2 = _mm_add_pd(fiy2,ty);
457 fiz2 = _mm_add_pd(fiz2,tz);
459 fjx2 = _mm_add_pd(fjx2,tx);
460 fjy2 = _mm_add_pd(fjy2,ty);
461 fjz2 = _mm_add_pd(fjz2,tz);
463 /**************************
464 * CALCULATE INTERACTIONS *
465 **************************/
467 /* REACTION-FIELD ELECTROSTATICS */
468 velec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_add_pd(rinv23,_mm_mul_pd(krf,rsq23)),crf));
469 felec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_mul_pd(rinv23,rinvsq23),krf2));
471 /* Update potential sum for this i atom from the interaction with this j atom. */
472 velecsum = _mm_add_pd(velecsum,velec);
476 /* Calculate temporary vectorial force */
477 tx = _mm_mul_pd(fscal,dx23);
478 ty = _mm_mul_pd(fscal,dy23);
479 tz = _mm_mul_pd(fscal,dz23);
481 /* Update vectorial force */
482 fix2 = _mm_add_pd(fix2,tx);
483 fiy2 = _mm_add_pd(fiy2,ty);
484 fiz2 = _mm_add_pd(fiz2,tz);
486 fjx3 = _mm_add_pd(fjx3,tx);
487 fjy3 = _mm_add_pd(fjy3,ty);
488 fjz3 = _mm_add_pd(fjz3,tz);
490 /**************************
491 * CALCULATE INTERACTIONS *
492 **************************/
494 /* REACTION-FIELD ELECTROSTATICS */
495 velec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_add_pd(rinv31,_mm_mul_pd(krf,rsq31)),crf));
496 felec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_mul_pd(rinv31,rinvsq31),krf2));
498 /* Update potential sum for this i atom from the interaction with this j atom. */
499 velecsum = _mm_add_pd(velecsum,velec);
503 /* Calculate temporary vectorial force */
504 tx = _mm_mul_pd(fscal,dx31);
505 ty = _mm_mul_pd(fscal,dy31);
506 tz = _mm_mul_pd(fscal,dz31);
508 /* Update vectorial force */
509 fix3 = _mm_add_pd(fix3,tx);
510 fiy3 = _mm_add_pd(fiy3,ty);
511 fiz3 = _mm_add_pd(fiz3,tz);
513 fjx1 = _mm_add_pd(fjx1,tx);
514 fjy1 = _mm_add_pd(fjy1,ty);
515 fjz1 = _mm_add_pd(fjz1,tz);
517 /**************************
518 * CALCULATE INTERACTIONS *
519 **************************/
521 /* REACTION-FIELD ELECTROSTATICS */
522 velec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_add_pd(rinv32,_mm_mul_pd(krf,rsq32)),crf));
523 felec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_mul_pd(rinv32,rinvsq32),krf2));
525 /* Update potential sum for this i atom from the interaction with this j atom. */
526 velecsum = _mm_add_pd(velecsum,velec);
530 /* Calculate temporary vectorial force */
531 tx = _mm_mul_pd(fscal,dx32);
532 ty = _mm_mul_pd(fscal,dy32);
533 tz = _mm_mul_pd(fscal,dz32);
535 /* Update vectorial force */
536 fix3 = _mm_add_pd(fix3,tx);
537 fiy3 = _mm_add_pd(fiy3,ty);
538 fiz3 = _mm_add_pd(fiz3,tz);
540 fjx2 = _mm_add_pd(fjx2,tx);
541 fjy2 = _mm_add_pd(fjy2,ty);
542 fjz2 = _mm_add_pd(fjz2,tz);
544 /**************************
545 * CALCULATE INTERACTIONS *
546 **************************/
548 /* REACTION-FIELD ELECTROSTATICS */
549 velec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_add_pd(rinv33,_mm_mul_pd(krf,rsq33)),crf));
550 felec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_mul_pd(rinv33,rinvsq33),krf2));
552 /* Update potential sum for this i atom from the interaction with this j atom. */
553 velecsum = _mm_add_pd(velecsum,velec);
557 /* Calculate temporary vectorial force */
558 tx = _mm_mul_pd(fscal,dx33);
559 ty = _mm_mul_pd(fscal,dy33);
560 tz = _mm_mul_pd(fscal,dz33);
562 /* Update vectorial force */
563 fix3 = _mm_add_pd(fix3,tx);
564 fiy3 = _mm_add_pd(fiy3,ty);
565 fiz3 = _mm_add_pd(fiz3,tz);
567 fjx3 = _mm_add_pd(fjx3,tx);
568 fjy3 = _mm_add_pd(fjy3,ty);
569 fjz3 = _mm_add_pd(fjz3,tz);
571 gmx_mm_decrement_4rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
573 /* Inner loop uses 323 flops */
580 j_coord_offsetA = DIM*jnrA;
582 /* load j atom coordinates */
583 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
584 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
585 &jy2,&jz2,&jx3,&jy3,&jz3);
587 /* Calculate displacement vector */
588 dx00 = _mm_sub_pd(ix0,jx0);
589 dy00 = _mm_sub_pd(iy0,jy0);
590 dz00 = _mm_sub_pd(iz0,jz0);
591 dx11 = _mm_sub_pd(ix1,jx1);
592 dy11 = _mm_sub_pd(iy1,jy1);
593 dz11 = _mm_sub_pd(iz1,jz1);
594 dx12 = _mm_sub_pd(ix1,jx2);
595 dy12 = _mm_sub_pd(iy1,jy2);
596 dz12 = _mm_sub_pd(iz1,jz2);
597 dx13 = _mm_sub_pd(ix1,jx3);
598 dy13 = _mm_sub_pd(iy1,jy3);
599 dz13 = _mm_sub_pd(iz1,jz3);
600 dx21 = _mm_sub_pd(ix2,jx1);
601 dy21 = _mm_sub_pd(iy2,jy1);
602 dz21 = _mm_sub_pd(iz2,jz1);
603 dx22 = _mm_sub_pd(ix2,jx2);
604 dy22 = _mm_sub_pd(iy2,jy2);
605 dz22 = _mm_sub_pd(iz2,jz2);
606 dx23 = _mm_sub_pd(ix2,jx3);
607 dy23 = _mm_sub_pd(iy2,jy3);
608 dz23 = _mm_sub_pd(iz2,jz3);
609 dx31 = _mm_sub_pd(ix3,jx1);
610 dy31 = _mm_sub_pd(iy3,jy1);
611 dz31 = _mm_sub_pd(iz3,jz1);
612 dx32 = _mm_sub_pd(ix3,jx2);
613 dy32 = _mm_sub_pd(iy3,jy2);
614 dz32 = _mm_sub_pd(iz3,jz2);
615 dx33 = _mm_sub_pd(ix3,jx3);
616 dy33 = _mm_sub_pd(iy3,jy3);
617 dz33 = _mm_sub_pd(iz3,jz3);
619 /* Calculate squared distance and things based on it */
620 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
621 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
622 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
623 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
624 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
625 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
626 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
627 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
628 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
629 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
631 rinv11 = gmx_mm_invsqrt_pd(rsq11);
632 rinv12 = gmx_mm_invsqrt_pd(rsq12);
633 rinv13 = gmx_mm_invsqrt_pd(rsq13);
634 rinv21 = gmx_mm_invsqrt_pd(rsq21);
635 rinv22 = gmx_mm_invsqrt_pd(rsq22);
636 rinv23 = gmx_mm_invsqrt_pd(rsq23);
637 rinv31 = gmx_mm_invsqrt_pd(rsq31);
638 rinv32 = gmx_mm_invsqrt_pd(rsq32);
639 rinv33 = gmx_mm_invsqrt_pd(rsq33);
641 rinvsq00 = gmx_mm_inv_pd(rsq00);
642 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
643 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
644 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
645 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
646 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
647 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
648 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
649 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
650 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
652 fjx0 = _mm_setzero_pd();
653 fjy0 = _mm_setzero_pd();
654 fjz0 = _mm_setzero_pd();
655 fjx1 = _mm_setzero_pd();
656 fjy1 = _mm_setzero_pd();
657 fjz1 = _mm_setzero_pd();
658 fjx2 = _mm_setzero_pd();
659 fjy2 = _mm_setzero_pd();
660 fjz2 = _mm_setzero_pd();
661 fjx3 = _mm_setzero_pd();
662 fjy3 = _mm_setzero_pd();
663 fjz3 = _mm_setzero_pd();
665 /**************************
666 * CALCULATE INTERACTIONS *
667 **************************/
669 /* LENNARD-JONES DISPERSION/REPULSION */
671 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
672 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
673 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
674 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
675 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
677 /* Update potential sum for this i atom from the interaction with this j atom. */
678 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
679 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
683 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
685 /* Calculate temporary vectorial force */
686 tx = _mm_mul_pd(fscal,dx00);
687 ty = _mm_mul_pd(fscal,dy00);
688 tz = _mm_mul_pd(fscal,dz00);
690 /* Update vectorial force */
691 fix0 = _mm_add_pd(fix0,tx);
692 fiy0 = _mm_add_pd(fiy0,ty);
693 fiz0 = _mm_add_pd(fiz0,tz);
695 fjx0 = _mm_add_pd(fjx0,tx);
696 fjy0 = _mm_add_pd(fjy0,ty);
697 fjz0 = _mm_add_pd(fjz0,tz);
699 /**************************
700 * CALCULATE INTERACTIONS *
701 **************************/
703 /* REACTION-FIELD ELECTROSTATICS */
704 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_add_pd(rinv11,_mm_mul_pd(krf,rsq11)),crf));
705 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
707 /* Update potential sum for this i atom from the interaction with this j atom. */
708 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
709 velecsum = _mm_add_pd(velecsum,velec);
713 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
715 /* Calculate temporary vectorial force */
716 tx = _mm_mul_pd(fscal,dx11);
717 ty = _mm_mul_pd(fscal,dy11);
718 tz = _mm_mul_pd(fscal,dz11);
720 /* Update vectorial force */
721 fix1 = _mm_add_pd(fix1,tx);
722 fiy1 = _mm_add_pd(fiy1,ty);
723 fiz1 = _mm_add_pd(fiz1,tz);
725 fjx1 = _mm_add_pd(fjx1,tx);
726 fjy1 = _mm_add_pd(fjy1,ty);
727 fjz1 = _mm_add_pd(fjz1,tz);
729 /**************************
730 * CALCULATE INTERACTIONS *
731 **************************/
733 /* REACTION-FIELD ELECTROSTATICS */
734 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_add_pd(rinv12,_mm_mul_pd(krf,rsq12)),crf));
735 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
737 /* Update potential sum for this i atom from the interaction with this j atom. */
738 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
739 velecsum = _mm_add_pd(velecsum,velec);
743 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
745 /* Calculate temporary vectorial force */
746 tx = _mm_mul_pd(fscal,dx12);
747 ty = _mm_mul_pd(fscal,dy12);
748 tz = _mm_mul_pd(fscal,dz12);
750 /* Update vectorial force */
751 fix1 = _mm_add_pd(fix1,tx);
752 fiy1 = _mm_add_pd(fiy1,ty);
753 fiz1 = _mm_add_pd(fiz1,tz);
755 fjx2 = _mm_add_pd(fjx2,tx);
756 fjy2 = _mm_add_pd(fjy2,ty);
757 fjz2 = _mm_add_pd(fjz2,tz);
759 /**************************
760 * CALCULATE INTERACTIONS *
761 **************************/
763 /* REACTION-FIELD ELECTROSTATICS */
764 velec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_add_pd(rinv13,_mm_mul_pd(krf,rsq13)),crf));
765 felec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_mul_pd(rinv13,rinvsq13),krf2));
767 /* Update potential sum for this i atom from the interaction with this j atom. */
768 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
769 velecsum = _mm_add_pd(velecsum,velec);
773 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
775 /* Calculate temporary vectorial force */
776 tx = _mm_mul_pd(fscal,dx13);
777 ty = _mm_mul_pd(fscal,dy13);
778 tz = _mm_mul_pd(fscal,dz13);
780 /* Update vectorial force */
781 fix1 = _mm_add_pd(fix1,tx);
782 fiy1 = _mm_add_pd(fiy1,ty);
783 fiz1 = _mm_add_pd(fiz1,tz);
785 fjx3 = _mm_add_pd(fjx3,tx);
786 fjy3 = _mm_add_pd(fjy3,ty);
787 fjz3 = _mm_add_pd(fjz3,tz);
789 /**************************
790 * CALCULATE INTERACTIONS *
791 **************************/
793 /* REACTION-FIELD ELECTROSTATICS */
794 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_add_pd(rinv21,_mm_mul_pd(krf,rsq21)),crf));
795 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
797 /* Update potential sum for this i atom from the interaction with this j atom. */
798 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
799 velecsum = _mm_add_pd(velecsum,velec);
803 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
805 /* Calculate temporary vectorial force */
806 tx = _mm_mul_pd(fscal,dx21);
807 ty = _mm_mul_pd(fscal,dy21);
808 tz = _mm_mul_pd(fscal,dz21);
810 /* Update vectorial force */
811 fix2 = _mm_add_pd(fix2,tx);
812 fiy2 = _mm_add_pd(fiy2,ty);
813 fiz2 = _mm_add_pd(fiz2,tz);
815 fjx1 = _mm_add_pd(fjx1,tx);
816 fjy1 = _mm_add_pd(fjy1,ty);
817 fjz1 = _mm_add_pd(fjz1,tz);
819 /**************************
820 * CALCULATE INTERACTIONS *
821 **************************/
823 /* REACTION-FIELD ELECTROSTATICS */
824 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_add_pd(rinv22,_mm_mul_pd(krf,rsq22)),crf));
825 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
827 /* Update potential sum for this i atom from the interaction with this j atom. */
828 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
829 velecsum = _mm_add_pd(velecsum,velec);
833 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
835 /* Calculate temporary vectorial force */
836 tx = _mm_mul_pd(fscal,dx22);
837 ty = _mm_mul_pd(fscal,dy22);
838 tz = _mm_mul_pd(fscal,dz22);
840 /* Update vectorial force */
841 fix2 = _mm_add_pd(fix2,tx);
842 fiy2 = _mm_add_pd(fiy2,ty);
843 fiz2 = _mm_add_pd(fiz2,tz);
845 fjx2 = _mm_add_pd(fjx2,tx);
846 fjy2 = _mm_add_pd(fjy2,ty);
847 fjz2 = _mm_add_pd(fjz2,tz);
849 /**************************
850 * CALCULATE INTERACTIONS *
851 **************************/
853 /* REACTION-FIELD ELECTROSTATICS */
854 velec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_add_pd(rinv23,_mm_mul_pd(krf,rsq23)),crf));
855 felec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_mul_pd(rinv23,rinvsq23),krf2));
857 /* Update potential sum for this i atom from the interaction with this j atom. */
858 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
859 velecsum = _mm_add_pd(velecsum,velec);
863 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
865 /* Calculate temporary vectorial force */
866 tx = _mm_mul_pd(fscal,dx23);
867 ty = _mm_mul_pd(fscal,dy23);
868 tz = _mm_mul_pd(fscal,dz23);
870 /* Update vectorial force */
871 fix2 = _mm_add_pd(fix2,tx);
872 fiy2 = _mm_add_pd(fiy2,ty);
873 fiz2 = _mm_add_pd(fiz2,tz);
875 fjx3 = _mm_add_pd(fjx3,tx);
876 fjy3 = _mm_add_pd(fjy3,ty);
877 fjz3 = _mm_add_pd(fjz3,tz);
879 /**************************
880 * CALCULATE INTERACTIONS *
881 **************************/
883 /* REACTION-FIELD ELECTROSTATICS */
884 velec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_add_pd(rinv31,_mm_mul_pd(krf,rsq31)),crf));
885 felec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_mul_pd(rinv31,rinvsq31),krf2));
887 /* Update potential sum for this i atom from the interaction with this j atom. */
888 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
889 velecsum = _mm_add_pd(velecsum,velec);
893 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
895 /* Calculate temporary vectorial force */
896 tx = _mm_mul_pd(fscal,dx31);
897 ty = _mm_mul_pd(fscal,dy31);
898 tz = _mm_mul_pd(fscal,dz31);
900 /* Update vectorial force */
901 fix3 = _mm_add_pd(fix3,tx);
902 fiy3 = _mm_add_pd(fiy3,ty);
903 fiz3 = _mm_add_pd(fiz3,tz);
905 fjx1 = _mm_add_pd(fjx1,tx);
906 fjy1 = _mm_add_pd(fjy1,ty);
907 fjz1 = _mm_add_pd(fjz1,tz);
909 /**************************
910 * CALCULATE INTERACTIONS *
911 **************************/
913 /* REACTION-FIELD ELECTROSTATICS */
914 velec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_add_pd(rinv32,_mm_mul_pd(krf,rsq32)),crf));
915 felec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_mul_pd(rinv32,rinvsq32),krf2));
917 /* Update potential sum for this i atom from the interaction with this j atom. */
918 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
919 velecsum = _mm_add_pd(velecsum,velec);
923 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
925 /* Calculate temporary vectorial force */
926 tx = _mm_mul_pd(fscal,dx32);
927 ty = _mm_mul_pd(fscal,dy32);
928 tz = _mm_mul_pd(fscal,dz32);
930 /* Update vectorial force */
931 fix3 = _mm_add_pd(fix3,tx);
932 fiy3 = _mm_add_pd(fiy3,ty);
933 fiz3 = _mm_add_pd(fiz3,tz);
935 fjx2 = _mm_add_pd(fjx2,tx);
936 fjy2 = _mm_add_pd(fjy2,ty);
937 fjz2 = _mm_add_pd(fjz2,tz);
939 /**************************
940 * CALCULATE INTERACTIONS *
941 **************************/
943 /* REACTION-FIELD ELECTROSTATICS */
944 velec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_add_pd(rinv33,_mm_mul_pd(krf,rsq33)),crf));
945 felec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_mul_pd(rinv33,rinvsq33),krf2));
947 /* Update potential sum for this i atom from the interaction with this j atom. */
948 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
949 velecsum = _mm_add_pd(velecsum,velec);
953 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
955 /* Calculate temporary vectorial force */
956 tx = _mm_mul_pd(fscal,dx33);
957 ty = _mm_mul_pd(fscal,dy33);
958 tz = _mm_mul_pd(fscal,dz33);
960 /* Update vectorial force */
961 fix3 = _mm_add_pd(fix3,tx);
962 fiy3 = _mm_add_pd(fiy3,ty);
963 fiz3 = _mm_add_pd(fiz3,tz);
965 fjx3 = _mm_add_pd(fjx3,tx);
966 fjy3 = _mm_add_pd(fjy3,ty);
967 fjz3 = _mm_add_pd(fjz3,tz);
969 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
971 /* Inner loop uses 323 flops */
974 /* End of innermost loop */
976 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
977 f+i_coord_offset,fshift+i_shift_offset);
980 /* Update potential energies */
981 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
982 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
984 /* Increment number of inner iterations */
985 inneriter += j_index_end - j_index_start;
987 /* Outer loop uses 26 flops */
990 /* Increment number of outer iterations */
993 /* Update outer/inner flops */
995 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*323);
998 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwLJ_GeomW4W4_F_sse2_double
999 * Electrostatics interaction: ReactionField
1000 * VdW interaction: LennardJones
1001 * Geometry: Water4-Water4
1002 * Calculate force/pot: Force
1005 nb_kernel_ElecRF_VdwLJ_GeomW4W4_F_sse2_double
1006 (t_nblist * gmx_restrict nlist,
1007 rvec * gmx_restrict xx,
1008 rvec * gmx_restrict ff,
1009 t_forcerec * gmx_restrict fr,
1010 t_mdatoms * gmx_restrict mdatoms,
1011 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1012 t_nrnb * gmx_restrict nrnb)
1014 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1015 * just 0 for non-waters.
1016 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1017 * jnr indices corresponding to data put in the four positions in the SIMD register.
1019 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1020 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1022 int j_coord_offsetA,j_coord_offsetB;
1023 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1024 real rcutoff_scalar;
1025 real *shiftvec,*fshift,*x,*f;
1026 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1028 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1030 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1032 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1034 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1035 int vdwjidx0A,vdwjidx0B;
1036 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1037 int vdwjidx1A,vdwjidx1B;
1038 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1039 int vdwjidx2A,vdwjidx2B;
1040 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1041 int vdwjidx3A,vdwjidx3B;
1042 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1043 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1044 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1045 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1046 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1047 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1048 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1049 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1050 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1051 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1052 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1053 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
1056 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1059 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
1060 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
1061 __m128d dummy_mask,cutoff_mask;
1062 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1063 __m128d one = _mm_set1_pd(1.0);
1064 __m128d two = _mm_set1_pd(2.0);
1070 jindex = nlist->jindex;
1072 shiftidx = nlist->shift;
1074 shiftvec = fr->shift_vec[0];
1075 fshift = fr->fshift[0];
1076 facel = _mm_set1_pd(fr->epsfac);
1077 charge = mdatoms->chargeA;
1078 krf = _mm_set1_pd(fr->ic->k_rf);
1079 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
1080 crf = _mm_set1_pd(fr->ic->c_rf);
1081 nvdwtype = fr->ntype;
1082 vdwparam = fr->nbfp;
1083 vdwtype = mdatoms->typeA;
1085 /* Setup water-specific parameters */
1086 inr = nlist->iinr[0];
1087 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1088 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1089 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
1090 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1092 jq1 = _mm_set1_pd(charge[inr+1]);
1093 jq2 = _mm_set1_pd(charge[inr+2]);
1094 jq3 = _mm_set1_pd(charge[inr+3]);
1095 vdwjidx0A = 2*vdwtype[inr+0];
1096 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1097 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1098 qq11 = _mm_mul_pd(iq1,jq1);
1099 qq12 = _mm_mul_pd(iq1,jq2);
1100 qq13 = _mm_mul_pd(iq1,jq3);
1101 qq21 = _mm_mul_pd(iq2,jq1);
1102 qq22 = _mm_mul_pd(iq2,jq2);
1103 qq23 = _mm_mul_pd(iq2,jq3);
1104 qq31 = _mm_mul_pd(iq3,jq1);
1105 qq32 = _mm_mul_pd(iq3,jq2);
1106 qq33 = _mm_mul_pd(iq3,jq3);
1108 /* Avoid stupid compiler warnings */
1110 j_coord_offsetA = 0;
1111 j_coord_offsetB = 0;
1116 /* Start outer loop over neighborlists */
1117 for(iidx=0; iidx<nri; iidx++)
1119 /* Load shift vector for this list */
1120 i_shift_offset = DIM*shiftidx[iidx];
1122 /* Load limits for loop over neighbors */
1123 j_index_start = jindex[iidx];
1124 j_index_end = jindex[iidx+1];
1126 /* Get outer coordinate index */
1128 i_coord_offset = DIM*inr;
1130 /* Load i particle coords and add shift vector */
1131 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1132 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1134 fix0 = _mm_setzero_pd();
1135 fiy0 = _mm_setzero_pd();
1136 fiz0 = _mm_setzero_pd();
1137 fix1 = _mm_setzero_pd();
1138 fiy1 = _mm_setzero_pd();
1139 fiz1 = _mm_setzero_pd();
1140 fix2 = _mm_setzero_pd();
1141 fiy2 = _mm_setzero_pd();
1142 fiz2 = _mm_setzero_pd();
1143 fix3 = _mm_setzero_pd();
1144 fiy3 = _mm_setzero_pd();
1145 fiz3 = _mm_setzero_pd();
1147 /* Start inner kernel loop */
1148 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1151 /* Get j neighbor index, and coordinate index */
1153 jnrB = jjnr[jidx+1];
1154 j_coord_offsetA = DIM*jnrA;
1155 j_coord_offsetB = DIM*jnrB;
1157 /* load j atom coordinates */
1158 gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1159 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1160 &jy2,&jz2,&jx3,&jy3,&jz3);
1162 /* Calculate displacement vector */
1163 dx00 = _mm_sub_pd(ix0,jx0);
1164 dy00 = _mm_sub_pd(iy0,jy0);
1165 dz00 = _mm_sub_pd(iz0,jz0);
1166 dx11 = _mm_sub_pd(ix1,jx1);
1167 dy11 = _mm_sub_pd(iy1,jy1);
1168 dz11 = _mm_sub_pd(iz1,jz1);
1169 dx12 = _mm_sub_pd(ix1,jx2);
1170 dy12 = _mm_sub_pd(iy1,jy2);
1171 dz12 = _mm_sub_pd(iz1,jz2);
1172 dx13 = _mm_sub_pd(ix1,jx3);
1173 dy13 = _mm_sub_pd(iy1,jy3);
1174 dz13 = _mm_sub_pd(iz1,jz3);
1175 dx21 = _mm_sub_pd(ix2,jx1);
1176 dy21 = _mm_sub_pd(iy2,jy1);
1177 dz21 = _mm_sub_pd(iz2,jz1);
1178 dx22 = _mm_sub_pd(ix2,jx2);
1179 dy22 = _mm_sub_pd(iy2,jy2);
1180 dz22 = _mm_sub_pd(iz2,jz2);
1181 dx23 = _mm_sub_pd(ix2,jx3);
1182 dy23 = _mm_sub_pd(iy2,jy3);
1183 dz23 = _mm_sub_pd(iz2,jz3);
1184 dx31 = _mm_sub_pd(ix3,jx1);
1185 dy31 = _mm_sub_pd(iy3,jy1);
1186 dz31 = _mm_sub_pd(iz3,jz1);
1187 dx32 = _mm_sub_pd(ix3,jx2);
1188 dy32 = _mm_sub_pd(iy3,jy2);
1189 dz32 = _mm_sub_pd(iz3,jz2);
1190 dx33 = _mm_sub_pd(ix3,jx3);
1191 dy33 = _mm_sub_pd(iy3,jy3);
1192 dz33 = _mm_sub_pd(iz3,jz3);
1194 /* Calculate squared distance and things based on it */
1195 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1196 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1197 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1198 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1199 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1200 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1201 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1202 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1203 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1204 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1206 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1207 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1208 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1209 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1210 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1211 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1212 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1213 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1214 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1216 rinvsq00 = gmx_mm_inv_pd(rsq00);
1217 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1218 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1219 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1220 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1221 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1222 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1223 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1224 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1225 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1227 fjx0 = _mm_setzero_pd();
1228 fjy0 = _mm_setzero_pd();
1229 fjz0 = _mm_setzero_pd();
1230 fjx1 = _mm_setzero_pd();
1231 fjy1 = _mm_setzero_pd();
1232 fjz1 = _mm_setzero_pd();
1233 fjx2 = _mm_setzero_pd();
1234 fjy2 = _mm_setzero_pd();
1235 fjz2 = _mm_setzero_pd();
1236 fjx3 = _mm_setzero_pd();
1237 fjy3 = _mm_setzero_pd();
1238 fjz3 = _mm_setzero_pd();
1240 /**************************
1241 * CALCULATE INTERACTIONS *
1242 **************************/
1244 /* LENNARD-JONES DISPERSION/REPULSION */
1246 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1247 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1251 /* Calculate temporary vectorial force */
1252 tx = _mm_mul_pd(fscal,dx00);
1253 ty = _mm_mul_pd(fscal,dy00);
1254 tz = _mm_mul_pd(fscal,dz00);
1256 /* Update vectorial force */
1257 fix0 = _mm_add_pd(fix0,tx);
1258 fiy0 = _mm_add_pd(fiy0,ty);
1259 fiz0 = _mm_add_pd(fiz0,tz);
1261 fjx0 = _mm_add_pd(fjx0,tx);
1262 fjy0 = _mm_add_pd(fjy0,ty);
1263 fjz0 = _mm_add_pd(fjz0,tz);
1265 /**************************
1266 * CALCULATE INTERACTIONS *
1267 **************************/
1269 /* REACTION-FIELD ELECTROSTATICS */
1270 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
1274 /* Calculate temporary vectorial force */
1275 tx = _mm_mul_pd(fscal,dx11);
1276 ty = _mm_mul_pd(fscal,dy11);
1277 tz = _mm_mul_pd(fscal,dz11);
1279 /* Update vectorial force */
1280 fix1 = _mm_add_pd(fix1,tx);
1281 fiy1 = _mm_add_pd(fiy1,ty);
1282 fiz1 = _mm_add_pd(fiz1,tz);
1284 fjx1 = _mm_add_pd(fjx1,tx);
1285 fjy1 = _mm_add_pd(fjy1,ty);
1286 fjz1 = _mm_add_pd(fjz1,tz);
1288 /**************************
1289 * CALCULATE INTERACTIONS *
1290 **************************/
1292 /* REACTION-FIELD ELECTROSTATICS */
1293 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
1297 /* Calculate temporary vectorial force */
1298 tx = _mm_mul_pd(fscal,dx12);
1299 ty = _mm_mul_pd(fscal,dy12);
1300 tz = _mm_mul_pd(fscal,dz12);
1302 /* Update vectorial force */
1303 fix1 = _mm_add_pd(fix1,tx);
1304 fiy1 = _mm_add_pd(fiy1,ty);
1305 fiz1 = _mm_add_pd(fiz1,tz);
1307 fjx2 = _mm_add_pd(fjx2,tx);
1308 fjy2 = _mm_add_pd(fjy2,ty);
1309 fjz2 = _mm_add_pd(fjz2,tz);
1311 /**************************
1312 * CALCULATE INTERACTIONS *
1313 **************************/
1315 /* REACTION-FIELD ELECTROSTATICS */
1316 felec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_mul_pd(rinv13,rinvsq13),krf2));
1320 /* Calculate temporary vectorial force */
1321 tx = _mm_mul_pd(fscal,dx13);
1322 ty = _mm_mul_pd(fscal,dy13);
1323 tz = _mm_mul_pd(fscal,dz13);
1325 /* Update vectorial force */
1326 fix1 = _mm_add_pd(fix1,tx);
1327 fiy1 = _mm_add_pd(fiy1,ty);
1328 fiz1 = _mm_add_pd(fiz1,tz);
1330 fjx3 = _mm_add_pd(fjx3,tx);
1331 fjy3 = _mm_add_pd(fjy3,ty);
1332 fjz3 = _mm_add_pd(fjz3,tz);
1334 /**************************
1335 * CALCULATE INTERACTIONS *
1336 **************************/
1338 /* REACTION-FIELD ELECTROSTATICS */
1339 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
1343 /* Calculate temporary vectorial force */
1344 tx = _mm_mul_pd(fscal,dx21);
1345 ty = _mm_mul_pd(fscal,dy21);
1346 tz = _mm_mul_pd(fscal,dz21);
1348 /* Update vectorial force */
1349 fix2 = _mm_add_pd(fix2,tx);
1350 fiy2 = _mm_add_pd(fiy2,ty);
1351 fiz2 = _mm_add_pd(fiz2,tz);
1353 fjx1 = _mm_add_pd(fjx1,tx);
1354 fjy1 = _mm_add_pd(fjy1,ty);
1355 fjz1 = _mm_add_pd(fjz1,tz);
1357 /**************************
1358 * CALCULATE INTERACTIONS *
1359 **************************/
1361 /* REACTION-FIELD ELECTROSTATICS */
1362 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
1366 /* Calculate temporary vectorial force */
1367 tx = _mm_mul_pd(fscal,dx22);
1368 ty = _mm_mul_pd(fscal,dy22);
1369 tz = _mm_mul_pd(fscal,dz22);
1371 /* Update vectorial force */
1372 fix2 = _mm_add_pd(fix2,tx);
1373 fiy2 = _mm_add_pd(fiy2,ty);
1374 fiz2 = _mm_add_pd(fiz2,tz);
1376 fjx2 = _mm_add_pd(fjx2,tx);
1377 fjy2 = _mm_add_pd(fjy2,ty);
1378 fjz2 = _mm_add_pd(fjz2,tz);
1380 /**************************
1381 * CALCULATE INTERACTIONS *
1382 **************************/
1384 /* REACTION-FIELD ELECTROSTATICS */
1385 felec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_mul_pd(rinv23,rinvsq23),krf2));
1389 /* Calculate temporary vectorial force */
1390 tx = _mm_mul_pd(fscal,dx23);
1391 ty = _mm_mul_pd(fscal,dy23);
1392 tz = _mm_mul_pd(fscal,dz23);
1394 /* Update vectorial force */
1395 fix2 = _mm_add_pd(fix2,tx);
1396 fiy2 = _mm_add_pd(fiy2,ty);
1397 fiz2 = _mm_add_pd(fiz2,tz);
1399 fjx3 = _mm_add_pd(fjx3,tx);
1400 fjy3 = _mm_add_pd(fjy3,ty);
1401 fjz3 = _mm_add_pd(fjz3,tz);
1403 /**************************
1404 * CALCULATE INTERACTIONS *
1405 **************************/
1407 /* REACTION-FIELD ELECTROSTATICS */
1408 felec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_mul_pd(rinv31,rinvsq31),krf2));
1412 /* Calculate temporary vectorial force */
1413 tx = _mm_mul_pd(fscal,dx31);
1414 ty = _mm_mul_pd(fscal,dy31);
1415 tz = _mm_mul_pd(fscal,dz31);
1417 /* Update vectorial force */
1418 fix3 = _mm_add_pd(fix3,tx);
1419 fiy3 = _mm_add_pd(fiy3,ty);
1420 fiz3 = _mm_add_pd(fiz3,tz);
1422 fjx1 = _mm_add_pd(fjx1,tx);
1423 fjy1 = _mm_add_pd(fjy1,ty);
1424 fjz1 = _mm_add_pd(fjz1,tz);
1426 /**************************
1427 * CALCULATE INTERACTIONS *
1428 **************************/
1430 /* REACTION-FIELD ELECTROSTATICS */
1431 felec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_mul_pd(rinv32,rinvsq32),krf2));
1435 /* Calculate temporary vectorial force */
1436 tx = _mm_mul_pd(fscal,dx32);
1437 ty = _mm_mul_pd(fscal,dy32);
1438 tz = _mm_mul_pd(fscal,dz32);
1440 /* Update vectorial force */
1441 fix3 = _mm_add_pd(fix3,tx);
1442 fiy3 = _mm_add_pd(fiy3,ty);
1443 fiz3 = _mm_add_pd(fiz3,tz);
1445 fjx2 = _mm_add_pd(fjx2,tx);
1446 fjy2 = _mm_add_pd(fjy2,ty);
1447 fjz2 = _mm_add_pd(fjz2,tz);
1449 /**************************
1450 * CALCULATE INTERACTIONS *
1451 **************************/
1453 /* REACTION-FIELD ELECTROSTATICS */
1454 felec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_mul_pd(rinv33,rinvsq33),krf2));
1458 /* Calculate temporary vectorial force */
1459 tx = _mm_mul_pd(fscal,dx33);
1460 ty = _mm_mul_pd(fscal,dy33);
1461 tz = _mm_mul_pd(fscal,dz33);
1463 /* Update vectorial force */
1464 fix3 = _mm_add_pd(fix3,tx);
1465 fiy3 = _mm_add_pd(fiy3,ty);
1466 fiz3 = _mm_add_pd(fiz3,tz);
1468 fjx3 = _mm_add_pd(fjx3,tx);
1469 fjy3 = _mm_add_pd(fjy3,ty);
1470 fjz3 = _mm_add_pd(fjz3,tz);
1472 gmx_mm_decrement_4rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1474 /* Inner loop uses 273 flops */
1477 if(jidx<j_index_end)
1481 j_coord_offsetA = DIM*jnrA;
1483 /* load j atom coordinates */
1484 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1485 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1486 &jy2,&jz2,&jx3,&jy3,&jz3);
1488 /* Calculate displacement vector */
1489 dx00 = _mm_sub_pd(ix0,jx0);
1490 dy00 = _mm_sub_pd(iy0,jy0);
1491 dz00 = _mm_sub_pd(iz0,jz0);
1492 dx11 = _mm_sub_pd(ix1,jx1);
1493 dy11 = _mm_sub_pd(iy1,jy1);
1494 dz11 = _mm_sub_pd(iz1,jz1);
1495 dx12 = _mm_sub_pd(ix1,jx2);
1496 dy12 = _mm_sub_pd(iy1,jy2);
1497 dz12 = _mm_sub_pd(iz1,jz2);
1498 dx13 = _mm_sub_pd(ix1,jx3);
1499 dy13 = _mm_sub_pd(iy1,jy3);
1500 dz13 = _mm_sub_pd(iz1,jz3);
1501 dx21 = _mm_sub_pd(ix2,jx1);
1502 dy21 = _mm_sub_pd(iy2,jy1);
1503 dz21 = _mm_sub_pd(iz2,jz1);
1504 dx22 = _mm_sub_pd(ix2,jx2);
1505 dy22 = _mm_sub_pd(iy2,jy2);
1506 dz22 = _mm_sub_pd(iz2,jz2);
1507 dx23 = _mm_sub_pd(ix2,jx3);
1508 dy23 = _mm_sub_pd(iy2,jy3);
1509 dz23 = _mm_sub_pd(iz2,jz3);
1510 dx31 = _mm_sub_pd(ix3,jx1);
1511 dy31 = _mm_sub_pd(iy3,jy1);
1512 dz31 = _mm_sub_pd(iz3,jz1);
1513 dx32 = _mm_sub_pd(ix3,jx2);
1514 dy32 = _mm_sub_pd(iy3,jy2);
1515 dz32 = _mm_sub_pd(iz3,jz2);
1516 dx33 = _mm_sub_pd(ix3,jx3);
1517 dy33 = _mm_sub_pd(iy3,jy3);
1518 dz33 = _mm_sub_pd(iz3,jz3);
1520 /* Calculate squared distance and things based on it */
1521 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1522 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1523 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1524 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1525 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1526 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1527 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1528 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1529 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1530 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1532 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1533 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1534 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1535 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1536 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1537 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1538 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1539 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1540 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1542 rinvsq00 = gmx_mm_inv_pd(rsq00);
1543 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1544 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1545 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1546 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1547 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1548 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1549 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1550 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1551 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1553 fjx0 = _mm_setzero_pd();
1554 fjy0 = _mm_setzero_pd();
1555 fjz0 = _mm_setzero_pd();
1556 fjx1 = _mm_setzero_pd();
1557 fjy1 = _mm_setzero_pd();
1558 fjz1 = _mm_setzero_pd();
1559 fjx2 = _mm_setzero_pd();
1560 fjy2 = _mm_setzero_pd();
1561 fjz2 = _mm_setzero_pd();
1562 fjx3 = _mm_setzero_pd();
1563 fjy3 = _mm_setzero_pd();
1564 fjz3 = _mm_setzero_pd();
1566 /**************************
1567 * CALCULATE INTERACTIONS *
1568 **************************/
1570 /* LENNARD-JONES DISPERSION/REPULSION */
1572 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1573 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1577 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1579 /* Calculate temporary vectorial force */
1580 tx = _mm_mul_pd(fscal,dx00);
1581 ty = _mm_mul_pd(fscal,dy00);
1582 tz = _mm_mul_pd(fscal,dz00);
1584 /* Update vectorial force */
1585 fix0 = _mm_add_pd(fix0,tx);
1586 fiy0 = _mm_add_pd(fiy0,ty);
1587 fiz0 = _mm_add_pd(fiz0,tz);
1589 fjx0 = _mm_add_pd(fjx0,tx);
1590 fjy0 = _mm_add_pd(fjy0,ty);
1591 fjz0 = _mm_add_pd(fjz0,tz);
1593 /**************************
1594 * CALCULATE INTERACTIONS *
1595 **************************/
1597 /* REACTION-FIELD ELECTROSTATICS */
1598 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
1602 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1604 /* Calculate temporary vectorial force */
1605 tx = _mm_mul_pd(fscal,dx11);
1606 ty = _mm_mul_pd(fscal,dy11);
1607 tz = _mm_mul_pd(fscal,dz11);
1609 /* Update vectorial force */
1610 fix1 = _mm_add_pd(fix1,tx);
1611 fiy1 = _mm_add_pd(fiy1,ty);
1612 fiz1 = _mm_add_pd(fiz1,tz);
1614 fjx1 = _mm_add_pd(fjx1,tx);
1615 fjy1 = _mm_add_pd(fjy1,ty);
1616 fjz1 = _mm_add_pd(fjz1,tz);
1618 /**************************
1619 * CALCULATE INTERACTIONS *
1620 **************************/
1622 /* REACTION-FIELD ELECTROSTATICS */
1623 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
1627 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1629 /* Calculate temporary vectorial force */
1630 tx = _mm_mul_pd(fscal,dx12);
1631 ty = _mm_mul_pd(fscal,dy12);
1632 tz = _mm_mul_pd(fscal,dz12);
1634 /* Update vectorial force */
1635 fix1 = _mm_add_pd(fix1,tx);
1636 fiy1 = _mm_add_pd(fiy1,ty);
1637 fiz1 = _mm_add_pd(fiz1,tz);
1639 fjx2 = _mm_add_pd(fjx2,tx);
1640 fjy2 = _mm_add_pd(fjy2,ty);
1641 fjz2 = _mm_add_pd(fjz2,tz);
1643 /**************************
1644 * CALCULATE INTERACTIONS *
1645 **************************/
1647 /* REACTION-FIELD ELECTROSTATICS */
1648 felec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_mul_pd(rinv13,rinvsq13),krf2));
1652 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1654 /* Calculate temporary vectorial force */
1655 tx = _mm_mul_pd(fscal,dx13);
1656 ty = _mm_mul_pd(fscal,dy13);
1657 tz = _mm_mul_pd(fscal,dz13);
1659 /* Update vectorial force */
1660 fix1 = _mm_add_pd(fix1,tx);
1661 fiy1 = _mm_add_pd(fiy1,ty);
1662 fiz1 = _mm_add_pd(fiz1,tz);
1664 fjx3 = _mm_add_pd(fjx3,tx);
1665 fjy3 = _mm_add_pd(fjy3,ty);
1666 fjz3 = _mm_add_pd(fjz3,tz);
1668 /**************************
1669 * CALCULATE INTERACTIONS *
1670 **************************/
1672 /* REACTION-FIELD ELECTROSTATICS */
1673 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
1677 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1679 /* Calculate temporary vectorial force */
1680 tx = _mm_mul_pd(fscal,dx21);
1681 ty = _mm_mul_pd(fscal,dy21);
1682 tz = _mm_mul_pd(fscal,dz21);
1684 /* Update vectorial force */
1685 fix2 = _mm_add_pd(fix2,tx);
1686 fiy2 = _mm_add_pd(fiy2,ty);
1687 fiz2 = _mm_add_pd(fiz2,tz);
1689 fjx1 = _mm_add_pd(fjx1,tx);
1690 fjy1 = _mm_add_pd(fjy1,ty);
1691 fjz1 = _mm_add_pd(fjz1,tz);
1693 /**************************
1694 * CALCULATE INTERACTIONS *
1695 **************************/
1697 /* REACTION-FIELD ELECTROSTATICS */
1698 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
1702 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1704 /* Calculate temporary vectorial force */
1705 tx = _mm_mul_pd(fscal,dx22);
1706 ty = _mm_mul_pd(fscal,dy22);
1707 tz = _mm_mul_pd(fscal,dz22);
1709 /* Update vectorial force */
1710 fix2 = _mm_add_pd(fix2,tx);
1711 fiy2 = _mm_add_pd(fiy2,ty);
1712 fiz2 = _mm_add_pd(fiz2,tz);
1714 fjx2 = _mm_add_pd(fjx2,tx);
1715 fjy2 = _mm_add_pd(fjy2,ty);
1716 fjz2 = _mm_add_pd(fjz2,tz);
1718 /**************************
1719 * CALCULATE INTERACTIONS *
1720 **************************/
1722 /* REACTION-FIELD ELECTROSTATICS */
1723 felec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_mul_pd(rinv23,rinvsq23),krf2));
1727 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1729 /* Calculate temporary vectorial force */
1730 tx = _mm_mul_pd(fscal,dx23);
1731 ty = _mm_mul_pd(fscal,dy23);
1732 tz = _mm_mul_pd(fscal,dz23);
1734 /* Update vectorial force */
1735 fix2 = _mm_add_pd(fix2,tx);
1736 fiy2 = _mm_add_pd(fiy2,ty);
1737 fiz2 = _mm_add_pd(fiz2,tz);
1739 fjx3 = _mm_add_pd(fjx3,tx);
1740 fjy3 = _mm_add_pd(fjy3,ty);
1741 fjz3 = _mm_add_pd(fjz3,tz);
1743 /**************************
1744 * CALCULATE INTERACTIONS *
1745 **************************/
1747 /* REACTION-FIELD ELECTROSTATICS */
1748 felec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_mul_pd(rinv31,rinvsq31),krf2));
1752 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1754 /* Calculate temporary vectorial force */
1755 tx = _mm_mul_pd(fscal,dx31);
1756 ty = _mm_mul_pd(fscal,dy31);
1757 tz = _mm_mul_pd(fscal,dz31);
1759 /* Update vectorial force */
1760 fix3 = _mm_add_pd(fix3,tx);
1761 fiy3 = _mm_add_pd(fiy3,ty);
1762 fiz3 = _mm_add_pd(fiz3,tz);
1764 fjx1 = _mm_add_pd(fjx1,tx);
1765 fjy1 = _mm_add_pd(fjy1,ty);
1766 fjz1 = _mm_add_pd(fjz1,tz);
1768 /**************************
1769 * CALCULATE INTERACTIONS *
1770 **************************/
1772 /* REACTION-FIELD ELECTROSTATICS */
1773 felec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_mul_pd(rinv32,rinvsq32),krf2));
1777 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1779 /* Calculate temporary vectorial force */
1780 tx = _mm_mul_pd(fscal,dx32);
1781 ty = _mm_mul_pd(fscal,dy32);
1782 tz = _mm_mul_pd(fscal,dz32);
1784 /* Update vectorial force */
1785 fix3 = _mm_add_pd(fix3,tx);
1786 fiy3 = _mm_add_pd(fiy3,ty);
1787 fiz3 = _mm_add_pd(fiz3,tz);
1789 fjx2 = _mm_add_pd(fjx2,tx);
1790 fjy2 = _mm_add_pd(fjy2,ty);
1791 fjz2 = _mm_add_pd(fjz2,tz);
1793 /**************************
1794 * CALCULATE INTERACTIONS *
1795 **************************/
1797 /* REACTION-FIELD ELECTROSTATICS */
1798 felec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_mul_pd(rinv33,rinvsq33),krf2));
1802 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1804 /* Calculate temporary vectorial force */
1805 tx = _mm_mul_pd(fscal,dx33);
1806 ty = _mm_mul_pd(fscal,dy33);
1807 tz = _mm_mul_pd(fscal,dz33);
1809 /* Update vectorial force */
1810 fix3 = _mm_add_pd(fix3,tx);
1811 fiy3 = _mm_add_pd(fiy3,ty);
1812 fiz3 = _mm_add_pd(fiz3,tz);
1814 fjx3 = _mm_add_pd(fjx3,tx);
1815 fjy3 = _mm_add_pd(fjy3,ty);
1816 fjz3 = _mm_add_pd(fjz3,tz);
1818 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1820 /* Inner loop uses 273 flops */
1823 /* End of innermost loop */
1825 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1826 f+i_coord_offset,fshift+i_shift_offset);
1828 /* Increment number of inner iterations */
1829 inneriter += j_index_end - j_index_start;
1831 /* Outer loop uses 24 flops */
1834 /* Increment number of outer iterations */
1837 /* Update outer/inner flops */
1839 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*273);