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36 * Note: this file was generated by the GROMACS sse4_1_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "gromacs/legacyheaders/types/simple.h"
46 #include "gromacs/math/vec.h"
47 #include "gromacs/legacyheaders/nrnb.h"
49 #include "gromacs/simd/math_x86_sse4_1_double.h"
50 #include "kernelutil_x86_sse4_1_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwLJ_GeomW4W4_VF_sse4_1_double
54 * Electrostatics interaction: ReactionField
55 * VdW interaction: LennardJones
56 * Geometry: Water4-Water4
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecRF_VdwLJ_GeomW4W4_VF_sse4_1_double
61 (t_nblist * gmx_restrict nlist,
62 rvec * gmx_restrict xx,
63 rvec * gmx_restrict ff,
64 t_forcerec * gmx_restrict fr,
65 t_mdatoms * gmx_restrict mdatoms,
66 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
67 t_nrnb * gmx_restrict nrnb)
69 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
70 * just 0 for non-waters.
71 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
72 * jnr indices corresponding to data put in the four positions in the SIMD register.
74 int i_shift_offset,i_coord_offset,outeriter,inneriter;
75 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
77 int j_coord_offsetA,j_coord_offsetB;
78 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
80 real *shiftvec,*fshift,*x,*f;
81 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
83 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
85 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
87 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
89 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
90 int vdwjidx0A,vdwjidx0B;
91 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
92 int vdwjidx1A,vdwjidx1B;
93 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
94 int vdwjidx2A,vdwjidx2B;
95 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
96 int vdwjidx3A,vdwjidx3B;
97 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
98 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
99 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
100 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
101 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
102 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
103 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
104 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
105 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
106 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
107 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
108 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
111 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
114 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
115 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
116 __m128d dummy_mask,cutoff_mask;
117 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
118 __m128d one = _mm_set1_pd(1.0);
119 __m128d two = _mm_set1_pd(2.0);
125 jindex = nlist->jindex;
127 shiftidx = nlist->shift;
129 shiftvec = fr->shift_vec[0];
130 fshift = fr->fshift[0];
131 facel = _mm_set1_pd(fr->epsfac);
132 charge = mdatoms->chargeA;
133 krf = _mm_set1_pd(fr->ic->k_rf);
134 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
135 crf = _mm_set1_pd(fr->ic->c_rf);
136 nvdwtype = fr->ntype;
138 vdwtype = mdatoms->typeA;
140 /* Setup water-specific parameters */
141 inr = nlist->iinr[0];
142 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
143 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
144 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
145 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
147 jq1 = _mm_set1_pd(charge[inr+1]);
148 jq2 = _mm_set1_pd(charge[inr+2]);
149 jq3 = _mm_set1_pd(charge[inr+3]);
150 vdwjidx0A = 2*vdwtype[inr+0];
151 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
152 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
153 qq11 = _mm_mul_pd(iq1,jq1);
154 qq12 = _mm_mul_pd(iq1,jq2);
155 qq13 = _mm_mul_pd(iq1,jq3);
156 qq21 = _mm_mul_pd(iq2,jq1);
157 qq22 = _mm_mul_pd(iq2,jq2);
158 qq23 = _mm_mul_pd(iq2,jq3);
159 qq31 = _mm_mul_pd(iq3,jq1);
160 qq32 = _mm_mul_pd(iq3,jq2);
161 qq33 = _mm_mul_pd(iq3,jq3);
163 /* Avoid stupid compiler warnings */
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_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
187 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
189 fix0 = _mm_setzero_pd();
190 fiy0 = _mm_setzero_pd();
191 fiz0 = _mm_setzero_pd();
192 fix1 = _mm_setzero_pd();
193 fiy1 = _mm_setzero_pd();
194 fiz1 = _mm_setzero_pd();
195 fix2 = _mm_setzero_pd();
196 fiy2 = _mm_setzero_pd();
197 fiz2 = _mm_setzero_pd();
198 fix3 = _mm_setzero_pd();
199 fiy3 = _mm_setzero_pd();
200 fiz3 = _mm_setzero_pd();
202 /* Reset potential sums */
203 velecsum = _mm_setzero_pd();
204 vvdwsum = _mm_setzero_pd();
206 /* Start inner kernel loop */
207 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
210 /* Get j neighbor index, and coordinate index */
213 j_coord_offsetA = DIM*jnrA;
214 j_coord_offsetB = DIM*jnrB;
216 /* load j atom coordinates */
217 gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
218 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
219 &jy2,&jz2,&jx3,&jy3,&jz3);
221 /* Calculate displacement vector */
222 dx00 = _mm_sub_pd(ix0,jx0);
223 dy00 = _mm_sub_pd(iy0,jy0);
224 dz00 = _mm_sub_pd(iz0,jz0);
225 dx11 = _mm_sub_pd(ix1,jx1);
226 dy11 = _mm_sub_pd(iy1,jy1);
227 dz11 = _mm_sub_pd(iz1,jz1);
228 dx12 = _mm_sub_pd(ix1,jx2);
229 dy12 = _mm_sub_pd(iy1,jy2);
230 dz12 = _mm_sub_pd(iz1,jz2);
231 dx13 = _mm_sub_pd(ix1,jx3);
232 dy13 = _mm_sub_pd(iy1,jy3);
233 dz13 = _mm_sub_pd(iz1,jz3);
234 dx21 = _mm_sub_pd(ix2,jx1);
235 dy21 = _mm_sub_pd(iy2,jy1);
236 dz21 = _mm_sub_pd(iz2,jz1);
237 dx22 = _mm_sub_pd(ix2,jx2);
238 dy22 = _mm_sub_pd(iy2,jy2);
239 dz22 = _mm_sub_pd(iz2,jz2);
240 dx23 = _mm_sub_pd(ix2,jx3);
241 dy23 = _mm_sub_pd(iy2,jy3);
242 dz23 = _mm_sub_pd(iz2,jz3);
243 dx31 = _mm_sub_pd(ix3,jx1);
244 dy31 = _mm_sub_pd(iy3,jy1);
245 dz31 = _mm_sub_pd(iz3,jz1);
246 dx32 = _mm_sub_pd(ix3,jx2);
247 dy32 = _mm_sub_pd(iy3,jy2);
248 dz32 = _mm_sub_pd(iz3,jz2);
249 dx33 = _mm_sub_pd(ix3,jx3);
250 dy33 = _mm_sub_pd(iy3,jy3);
251 dz33 = _mm_sub_pd(iz3,jz3);
253 /* Calculate squared distance and things based on it */
254 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
255 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
256 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
257 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
258 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
259 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
260 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
261 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
262 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
263 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
265 rinv11 = gmx_mm_invsqrt_pd(rsq11);
266 rinv12 = gmx_mm_invsqrt_pd(rsq12);
267 rinv13 = gmx_mm_invsqrt_pd(rsq13);
268 rinv21 = gmx_mm_invsqrt_pd(rsq21);
269 rinv22 = gmx_mm_invsqrt_pd(rsq22);
270 rinv23 = gmx_mm_invsqrt_pd(rsq23);
271 rinv31 = gmx_mm_invsqrt_pd(rsq31);
272 rinv32 = gmx_mm_invsqrt_pd(rsq32);
273 rinv33 = gmx_mm_invsqrt_pd(rsq33);
275 rinvsq00 = gmx_mm_inv_pd(rsq00);
276 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
277 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
278 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
279 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
280 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
281 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
282 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
283 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
284 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
286 fjx0 = _mm_setzero_pd();
287 fjy0 = _mm_setzero_pd();
288 fjz0 = _mm_setzero_pd();
289 fjx1 = _mm_setzero_pd();
290 fjy1 = _mm_setzero_pd();
291 fjz1 = _mm_setzero_pd();
292 fjx2 = _mm_setzero_pd();
293 fjy2 = _mm_setzero_pd();
294 fjz2 = _mm_setzero_pd();
295 fjx3 = _mm_setzero_pd();
296 fjy3 = _mm_setzero_pd();
297 fjz3 = _mm_setzero_pd();
299 /**************************
300 * CALCULATE INTERACTIONS *
301 **************************/
303 /* LENNARD-JONES DISPERSION/REPULSION */
305 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
306 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
307 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
308 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
309 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
311 /* Update potential sum for this i atom from the interaction with this j atom. */
312 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
316 /* Calculate temporary vectorial force */
317 tx = _mm_mul_pd(fscal,dx00);
318 ty = _mm_mul_pd(fscal,dy00);
319 tz = _mm_mul_pd(fscal,dz00);
321 /* Update vectorial force */
322 fix0 = _mm_add_pd(fix0,tx);
323 fiy0 = _mm_add_pd(fiy0,ty);
324 fiz0 = _mm_add_pd(fiz0,tz);
326 fjx0 = _mm_add_pd(fjx0,tx);
327 fjy0 = _mm_add_pd(fjy0,ty);
328 fjz0 = _mm_add_pd(fjz0,tz);
330 /**************************
331 * CALCULATE INTERACTIONS *
332 **************************/
334 /* REACTION-FIELD ELECTROSTATICS */
335 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_add_pd(rinv11,_mm_mul_pd(krf,rsq11)),crf));
336 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
338 /* Update potential sum for this i atom from the interaction with this j atom. */
339 velecsum = _mm_add_pd(velecsum,velec);
343 /* Calculate temporary vectorial force */
344 tx = _mm_mul_pd(fscal,dx11);
345 ty = _mm_mul_pd(fscal,dy11);
346 tz = _mm_mul_pd(fscal,dz11);
348 /* Update vectorial force */
349 fix1 = _mm_add_pd(fix1,tx);
350 fiy1 = _mm_add_pd(fiy1,ty);
351 fiz1 = _mm_add_pd(fiz1,tz);
353 fjx1 = _mm_add_pd(fjx1,tx);
354 fjy1 = _mm_add_pd(fjy1,ty);
355 fjz1 = _mm_add_pd(fjz1,tz);
357 /**************************
358 * CALCULATE INTERACTIONS *
359 **************************/
361 /* REACTION-FIELD ELECTROSTATICS */
362 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_add_pd(rinv12,_mm_mul_pd(krf,rsq12)),crf));
363 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
365 /* Update potential sum for this i atom from the interaction with this j atom. */
366 velecsum = _mm_add_pd(velecsum,velec);
370 /* Calculate temporary vectorial force */
371 tx = _mm_mul_pd(fscal,dx12);
372 ty = _mm_mul_pd(fscal,dy12);
373 tz = _mm_mul_pd(fscal,dz12);
375 /* Update vectorial force */
376 fix1 = _mm_add_pd(fix1,tx);
377 fiy1 = _mm_add_pd(fiy1,ty);
378 fiz1 = _mm_add_pd(fiz1,tz);
380 fjx2 = _mm_add_pd(fjx2,tx);
381 fjy2 = _mm_add_pd(fjy2,ty);
382 fjz2 = _mm_add_pd(fjz2,tz);
384 /**************************
385 * CALCULATE INTERACTIONS *
386 **************************/
388 /* REACTION-FIELD ELECTROSTATICS */
389 velec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_add_pd(rinv13,_mm_mul_pd(krf,rsq13)),crf));
390 felec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_mul_pd(rinv13,rinvsq13),krf2));
392 /* Update potential sum for this i atom from the interaction with this j atom. */
393 velecsum = _mm_add_pd(velecsum,velec);
397 /* Calculate temporary vectorial force */
398 tx = _mm_mul_pd(fscal,dx13);
399 ty = _mm_mul_pd(fscal,dy13);
400 tz = _mm_mul_pd(fscal,dz13);
402 /* Update vectorial force */
403 fix1 = _mm_add_pd(fix1,tx);
404 fiy1 = _mm_add_pd(fiy1,ty);
405 fiz1 = _mm_add_pd(fiz1,tz);
407 fjx3 = _mm_add_pd(fjx3,tx);
408 fjy3 = _mm_add_pd(fjy3,ty);
409 fjz3 = _mm_add_pd(fjz3,tz);
411 /**************************
412 * CALCULATE INTERACTIONS *
413 **************************/
415 /* REACTION-FIELD ELECTROSTATICS */
416 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_add_pd(rinv21,_mm_mul_pd(krf,rsq21)),crf));
417 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
419 /* Update potential sum for this i atom from the interaction with this j atom. */
420 velecsum = _mm_add_pd(velecsum,velec);
424 /* Calculate temporary vectorial force */
425 tx = _mm_mul_pd(fscal,dx21);
426 ty = _mm_mul_pd(fscal,dy21);
427 tz = _mm_mul_pd(fscal,dz21);
429 /* Update vectorial force */
430 fix2 = _mm_add_pd(fix2,tx);
431 fiy2 = _mm_add_pd(fiy2,ty);
432 fiz2 = _mm_add_pd(fiz2,tz);
434 fjx1 = _mm_add_pd(fjx1,tx);
435 fjy1 = _mm_add_pd(fjy1,ty);
436 fjz1 = _mm_add_pd(fjz1,tz);
438 /**************************
439 * CALCULATE INTERACTIONS *
440 **************************/
442 /* REACTION-FIELD ELECTROSTATICS */
443 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_add_pd(rinv22,_mm_mul_pd(krf,rsq22)),crf));
444 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
446 /* Update potential sum for this i atom from the interaction with this j atom. */
447 velecsum = _mm_add_pd(velecsum,velec);
451 /* Calculate temporary vectorial force */
452 tx = _mm_mul_pd(fscal,dx22);
453 ty = _mm_mul_pd(fscal,dy22);
454 tz = _mm_mul_pd(fscal,dz22);
456 /* Update vectorial force */
457 fix2 = _mm_add_pd(fix2,tx);
458 fiy2 = _mm_add_pd(fiy2,ty);
459 fiz2 = _mm_add_pd(fiz2,tz);
461 fjx2 = _mm_add_pd(fjx2,tx);
462 fjy2 = _mm_add_pd(fjy2,ty);
463 fjz2 = _mm_add_pd(fjz2,tz);
465 /**************************
466 * CALCULATE INTERACTIONS *
467 **************************/
469 /* REACTION-FIELD ELECTROSTATICS */
470 velec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_add_pd(rinv23,_mm_mul_pd(krf,rsq23)),crf));
471 felec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_mul_pd(rinv23,rinvsq23),krf2));
473 /* Update potential sum for this i atom from the interaction with this j atom. */
474 velecsum = _mm_add_pd(velecsum,velec);
478 /* Calculate temporary vectorial force */
479 tx = _mm_mul_pd(fscal,dx23);
480 ty = _mm_mul_pd(fscal,dy23);
481 tz = _mm_mul_pd(fscal,dz23);
483 /* Update vectorial force */
484 fix2 = _mm_add_pd(fix2,tx);
485 fiy2 = _mm_add_pd(fiy2,ty);
486 fiz2 = _mm_add_pd(fiz2,tz);
488 fjx3 = _mm_add_pd(fjx3,tx);
489 fjy3 = _mm_add_pd(fjy3,ty);
490 fjz3 = _mm_add_pd(fjz3,tz);
492 /**************************
493 * CALCULATE INTERACTIONS *
494 **************************/
496 /* REACTION-FIELD ELECTROSTATICS */
497 velec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_add_pd(rinv31,_mm_mul_pd(krf,rsq31)),crf));
498 felec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_mul_pd(rinv31,rinvsq31),krf2));
500 /* Update potential sum for this i atom from the interaction with this j atom. */
501 velecsum = _mm_add_pd(velecsum,velec);
505 /* Calculate temporary vectorial force */
506 tx = _mm_mul_pd(fscal,dx31);
507 ty = _mm_mul_pd(fscal,dy31);
508 tz = _mm_mul_pd(fscal,dz31);
510 /* Update vectorial force */
511 fix3 = _mm_add_pd(fix3,tx);
512 fiy3 = _mm_add_pd(fiy3,ty);
513 fiz3 = _mm_add_pd(fiz3,tz);
515 fjx1 = _mm_add_pd(fjx1,tx);
516 fjy1 = _mm_add_pd(fjy1,ty);
517 fjz1 = _mm_add_pd(fjz1,tz);
519 /**************************
520 * CALCULATE INTERACTIONS *
521 **************************/
523 /* REACTION-FIELD ELECTROSTATICS */
524 velec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_add_pd(rinv32,_mm_mul_pd(krf,rsq32)),crf));
525 felec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_mul_pd(rinv32,rinvsq32),krf2));
527 /* Update potential sum for this i atom from the interaction with this j atom. */
528 velecsum = _mm_add_pd(velecsum,velec);
532 /* Calculate temporary vectorial force */
533 tx = _mm_mul_pd(fscal,dx32);
534 ty = _mm_mul_pd(fscal,dy32);
535 tz = _mm_mul_pd(fscal,dz32);
537 /* Update vectorial force */
538 fix3 = _mm_add_pd(fix3,tx);
539 fiy3 = _mm_add_pd(fiy3,ty);
540 fiz3 = _mm_add_pd(fiz3,tz);
542 fjx2 = _mm_add_pd(fjx2,tx);
543 fjy2 = _mm_add_pd(fjy2,ty);
544 fjz2 = _mm_add_pd(fjz2,tz);
546 /**************************
547 * CALCULATE INTERACTIONS *
548 **************************/
550 /* REACTION-FIELD ELECTROSTATICS */
551 velec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_add_pd(rinv33,_mm_mul_pd(krf,rsq33)),crf));
552 felec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_mul_pd(rinv33,rinvsq33),krf2));
554 /* Update potential sum for this i atom from the interaction with this j atom. */
555 velecsum = _mm_add_pd(velecsum,velec);
559 /* Calculate temporary vectorial force */
560 tx = _mm_mul_pd(fscal,dx33);
561 ty = _mm_mul_pd(fscal,dy33);
562 tz = _mm_mul_pd(fscal,dz33);
564 /* Update vectorial force */
565 fix3 = _mm_add_pd(fix3,tx);
566 fiy3 = _mm_add_pd(fiy3,ty);
567 fiz3 = _mm_add_pd(fiz3,tz);
569 fjx3 = _mm_add_pd(fjx3,tx);
570 fjy3 = _mm_add_pd(fjy3,ty);
571 fjz3 = _mm_add_pd(fjz3,tz);
573 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);
575 /* Inner loop uses 323 flops */
582 j_coord_offsetA = DIM*jnrA;
584 /* load j atom coordinates */
585 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
586 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
587 &jy2,&jz2,&jx3,&jy3,&jz3);
589 /* Calculate displacement vector */
590 dx00 = _mm_sub_pd(ix0,jx0);
591 dy00 = _mm_sub_pd(iy0,jy0);
592 dz00 = _mm_sub_pd(iz0,jz0);
593 dx11 = _mm_sub_pd(ix1,jx1);
594 dy11 = _mm_sub_pd(iy1,jy1);
595 dz11 = _mm_sub_pd(iz1,jz1);
596 dx12 = _mm_sub_pd(ix1,jx2);
597 dy12 = _mm_sub_pd(iy1,jy2);
598 dz12 = _mm_sub_pd(iz1,jz2);
599 dx13 = _mm_sub_pd(ix1,jx3);
600 dy13 = _mm_sub_pd(iy1,jy3);
601 dz13 = _mm_sub_pd(iz1,jz3);
602 dx21 = _mm_sub_pd(ix2,jx1);
603 dy21 = _mm_sub_pd(iy2,jy1);
604 dz21 = _mm_sub_pd(iz2,jz1);
605 dx22 = _mm_sub_pd(ix2,jx2);
606 dy22 = _mm_sub_pd(iy2,jy2);
607 dz22 = _mm_sub_pd(iz2,jz2);
608 dx23 = _mm_sub_pd(ix2,jx3);
609 dy23 = _mm_sub_pd(iy2,jy3);
610 dz23 = _mm_sub_pd(iz2,jz3);
611 dx31 = _mm_sub_pd(ix3,jx1);
612 dy31 = _mm_sub_pd(iy3,jy1);
613 dz31 = _mm_sub_pd(iz3,jz1);
614 dx32 = _mm_sub_pd(ix3,jx2);
615 dy32 = _mm_sub_pd(iy3,jy2);
616 dz32 = _mm_sub_pd(iz3,jz2);
617 dx33 = _mm_sub_pd(ix3,jx3);
618 dy33 = _mm_sub_pd(iy3,jy3);
619 dz33 = _mm_sub_pd(iz3,jz3);
621 /* Calculate squared distance and things based on it */
622 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
623 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
624 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
625 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
626 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
627 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
628 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
629 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
630 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
631 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
633 rinv11 = gmx_mm_invsqrt_pd(rsq11);
634 rinv12 = gmx_mm_invsqrt_pd(rsq12);
635 rinv13 = gmx_mm_invsqrt_pd(rsq13);
636 rinv21 = gmx_mm_invsqrt_pd(rsq21);
637 rinv22 = gmx_mm_invsqrt_pd(rsq22);
638 rinv23 = gmx_mm_invsqrt_pd(rsq23);
639 rinv31 = gmx_mm_invsqrt_pd(rsq31);
640 rinv32 = gmx_mm_invsqrt_pd(rsq32);
641 rinv33 = gmx_mm_invsqrt_pd(rsq33);
643 rinvsq00 = gmx_mm_inv_pd(rsq00);
644 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
645 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
646 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
647 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
648 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
649 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
650 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
651 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
652 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
654 fjx0 = _mm_setzero_pd();
655 fjy0 = _mm_setzero_pd();
656 fjz0 = _mm_setzero_pd();
657 fjx1 = _mm_setzero_pd();
658 fjy1 = _mm_setzero_pd();
659 fjz1 = _mm_setzero_pd();
660 fjx2 = _mm_setzero_pd();
661 fjy2 = _mm_setzero_pd();
662 fjz2 = _mm_setzero_pd();
663 fjx3 = _mm_setzero_pd();
664 fjy3 = _mm_setzero_pd();
665 fjz3 = _mm_setzero_pd();
667 /**************************
668 * CALCULATE INTERACTIONS *
669 **************************/
671 /* LENNARD-JONES DISPERSION/REPULSION */
673 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
674 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
675 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
676 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
677 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
679 /* Update potential sum for this i atom from the interaction with this j atom. */
680 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
681 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
685 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
687 /* Calculate temporary vectorial force */
688 tx = _mm_mul_pd(fscal,dx00);
689 ty = _mm_mul_pd(fscal,dy00);
690 tz = _mm_mul_pd(fscal,dz00);
692 /* Update vectorial force */
693 fix0 = _mm_add_pd(fix0,tx);
694 fiy0 = _mm_add_pd(fiy0,ty);
695 fiz0 = _mm_add_pd(fiz0,tz);
697 fjx0 = _mm_add_pd(fjx0,tx);
698 fjy0 = _mm_add_pd(fjy0,ty);
699 fjz0 = _mm_add_pd(fjz0,tz);
701 /**************************
702 * CALCULATE INTERACTIONS *
703 **************************/
705 /* REACTION-FIELD ELECTROSTATICS */
706 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_add_pd(rinv11,_mm_mul_pd(krf,rsq11)),crf));
707 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
709 /* Update potential sum for this i atom from the interaction with this j atom. */
710 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
711 velecsum = _mm_add_pd(velecsum,velec);
715 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
717 /* Calculate temporary vectorial force */
718 tx = _mm_mul_pd(fscal,dx11);
719 ty = _mm_mul_pd(fscal,dy11);
720 tz = _mm_mul_pd(fscal,dz11);
722 /* Update vectorial force */
723 fix1 = _mm_add_pd(fix1,tx);
724 fiy1 = _mm_add_pd(fiy1,ty);
725 fiz1 = _mm_add_pd(fiz1,tz);
727 fjx1 = _mm_add_pd(fjx1,tx);
728 fjy1 = _mm_add_pd(fjy1,ty);
729 fjz1 = _mm_add_pd(fjz1,tz);
731 /**************************
732 * CALCULATE INTERACTIONS *
733 **************************/
735 /* REACTION-FIELD ELECTROSTATICS */
736 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_add_pd(rinv12,_mm_mul_pd(krf,rsq12)),crf));
737 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
739 /* Update potential sum for this i atom from the interaction with this j atom. */
740 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
741 velecsum = _mm_add_pd(velecsum,velec);
745 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
747 /* Calculate temporary vectorial force */
748 tx = _mm_mul_pd(fscal,dx12);
749 ty = _mm_mul_pd(fscal,dy12);
750 tz = _mm_mul_pd(fscal,dz12);
752 /* Update vectorial force */
753 fix1 = _mm_add_pd(fix1,tx);
754 fiy1 = _mm_add_pd(fiy1,ty);
755 fiz1 = _mm_add_pd(fiz1,tz);
757 fjx2 = _mm_add_pd(fjx2,tx);
758 fjy2 = _mm_add_pd(fjy2,ty);
759 fjz2 = _mm_add_pd(fjz2,tz);
761 /**************************
762 * CALCULATE INTERACTIONS *
763 **************************/
765 /* REACTION-FIELD ELECTROSTATICS */
766 velec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_add_pd(rinv13,_mm_mul_pd(krf,rsq13)),crf));
767 felec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_mul_pd(rinv13,rinvsq13),krf2));
769 /* Update potential sum for this i atom from the interaction with this j atom. */
770 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
771 velecsum = _mm_add_pd(velecsum,velec);
775 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
777 /* Calculate temporary vectorial force */
778 tx = _mm_mul_pd(fscal,dx13);
779 ty = _mm_mul_pd(fscal,dy13);
780 tz = _mm_mul_pd(fscal,dz13);
782 /* Update vectorial force */
783 fix1 = _mm_add_pd(fix1,tx);
784 fiy1 = _mm_add_pd(fiy1,ty);
785 fiz1 = _mm_add_pd(fiz1,tz);
787 fjx3 = _mm_add_pd(fjx3,tx);
788 fjy3 = _mm_add_pd(fjy3,ty);
789 fjz3 = _mm_add_pd(fjz3,tz);
791 /**************************
792 * CALCULATE INTERACTIONS *
793 **************************/
795 /* REACTION-FIELD ELECTROSTATICS */
796 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_add_pd(rinv21,_mm_mul_pd(krf,rsq21)),crf));
797 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
799 /* Update potential sum for this i atom from the interaction with this j atom. */
800 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
801 velecsum = _mm_add_pd(velecsum,velec);
805 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
807 /* Calculate temporary vectorial force */
808 tx = _mm_mul_pd(fscal,dx21);
809 ty = _mm_mul_pd(fscal,dy21);
810 tz = _mm_mul_pd(fscal,dz21);
812 /* Update vectorial force */
813 fix2 = _mm_add_pd(fix2,tx);
814 fiy2 = _mm_add_pd(fiy2,ty);
815 fiz2 = _mm_add_pd(fiz2,tz);
817 fjx1 = _mm_add_pd(fjx1,tx);
818 fjy1 = _mm_add_pd(fjy1,ty);
819 fjz1 = _mm_add_pd(fjz1,tz);
821 /**************************
822 * CALCULATE INTERACTIONS *
823 **************************/
825 /* REACTION-FIELD ELECTROSTATICS */
826 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_add_pd(rinv22,_mm_mul_pd(krf,rsq22)),crf));
827 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
829 /* Update potential sum for this i atom from the interaction with this j atom. */
830 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
831 velecsum = _mm_add_pd(velecsum,velec);
835 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
837 /* Calculate temporary vectorial force */
838 tx = _mm_mul_pd(fscal,dx22);
839 ty = _mm_mul_pd(fscal,dy22);
840 tz = _mm_mul_pd(fscal,dz22);
842 /* Update vectorial force */
843 fix2 = _mm_add_pd(fix2,tx);
844 fiy2 = _mm_add_pd(fiy2,ty);
845 fiz2 = _mm_add_pd(fiz2,tz);
847 fjx2 = _mm_add_pd(fjx2,tx);
848 fjy2 = _mm_add_pd(fjy2,ty);
849 fjz2 = _mm_add_pd(fjz2,tz);
851 /**************************
852 * CALCULATE INTERACTIONS *
853 **************************/
855 /* REACTION-FIELD ELECTROSTATICS */
856 velec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_add_pd(rinv23,_mm_mul_pd(krf,rsq23)),crf));
857 felec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_mul_pd(rinv23,rinvsq23),krf2));
859 /* Update potential sum for this i atom from the interaction with this j atom. */
860 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
861 velecsum = _mm_add_pd(velecsum,velec);
865 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
867 /* Calculate temporary vectorial force */
868 tx = _mm_mul_pd(fscal,dx23);
869 ty = _mm_mul_pd(fscal,dy23);
870 tz = _mm_mul_pd(fscal,dz23);
872 /* Update vectorial force */
873 fix2 = _mm_add_pd(fix2,tx);
874 fiy2 = _mm_add_pd(fiy2,ty);
875 fiz2 = _mm_add_pd(fiz2,tz);
877 fjx3 = _mm_add_pd(fjx3,tx);
878 fjy3 = _mm_add_pd(fjy3,ty);
879 fjz3 = _mm_add_pd(fjz3,tz);
881 /**************************
882 * CALCULATE INTERACTIONS *
883 **************************/
885 /* REACTION-FIELD ELECTROSTATICS */
886 velec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_add_pd(rinv31,_mm_mul_pd(krf,rsq31)),crf));
887 felec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_mul_pd(rinv31,rinvsq31),krf2));
889 /* Update potential sum for this i atom from the interaction with this j atom. */
890 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
891 velecsum = _mm_add_pd(velecsum,velec);
895 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
897 /* Calculate temporary vectorial force */
898 tx = _mm_mul_pd(fscal,dx31);
899 ty = _mm_mul_pd(fscal,dy31);
900 tz = _mm_mul_pd(fscal,dz31);
902 /* Update vectorial force */
903 fix3 = _mm_add_pd(fix3,tx);
904 fiy3 = _mm_add_pd(fiy3,ty);
905 fiz3 = _mm_add_pd(fiz3,tz);
907 fjx1 = _mm_add_pd(fjx1,tx);
908 fjy1 = _mm_add_pd(fjy1,ty);
909 fjz1 = _mm_add_pd(fjz1,tz);
911 /**************************
912 * CALCULATE INTERACTIONS *
913 **************************/
915 /* REACTION-FIELD ELECTROSTATICS */
916 velec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_add_pd(rinv32,_mm_mul_pd(krf,rsq32)),crf));
917 felec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_mul_pd(rinv32,rinvsq32),krf2));
919 /* Update potential sum for this i atom from the interaction with this j atom. */
920 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
921 velecsum = _mm_add_pd(velecsum,velec);
925 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
927 /* Calculate temporary vectorial force */
928 tx = _mm_mul_pd(fscal,dx32);
929 ty = _mm_mul_pd(fscal,dy32);
930 tz = _mm_mul_pd(fscal,dz32);
932 /* Update vectorial force */
933 fix3 = _mm_add_pd(fix3,tx);
934 fiy3 = _mm_add_pd(fiy3,ty);
935 fiz3 = _mm_add_pd(fiz3,tz);
937 fjx2 = _mm_add_pd(fjx2,tx);
938 fjy2 = _mm_add_pd(fjy2,ty);
939 fjz2 = _mm_add_pd(fjz2,tz);
941 /**************************
942 * CALCULATE INTERACTIONS *
943 **************************/
945 /* REACTION-FIELD ELECTROSTATICS */
946 velec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_add_pd(rinv33,_mm_mul_pd(krf,rsq33)),crf));
947 felec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_mul_pd(rinv33,rinvsq33),krf2));
949 /* Update potential sum for this i atom from the interaction with this j atom. */
950 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
951 velecsum = _mm_add_pd(velecsum,velec);
955 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
957 /* Calculate temporary vectorial force */
958 tx = _mm_mul_pd(fscal,dx33);
959 ty = _mm_mul_pd(fscal,dy33);
960 tz = _mm_mul_pd(fscal,dz33);
962 /* Update vectorial force */
963 fix3 = _mm_add_pd(fix3,tx);
964 fiy3 = _mm_add_pd(fiy3,ty);
965 fiz3 = _mm_add_pd(fiz3,tz);
967 fjx3 = _mm_add_pd(fjx3,tx);
968 fjy3 = _mm_add_pd(fjy3,ty);
969 fjz3 = _mm_add_pd(fjz3,tz);
971 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
973 /* Inner loop uses 323 flops */
976 /* End of innermost loop */
978 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
979 f+i_coord_offset,fshift+i_shift_offset);
982 /* Update potential energies */
983 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
984 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
986 /* Increment number of inner iterations */
987 inneriter += j_index_end - j_index_start;
989 /* Outer loop uses 26 flops */
992 /* Increment number of outer iterations */
995 /* Update outer/inner flops */
997 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*323);
1000 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwLJ_GeomW4W4_F_sse4_1_double
1001 * Electrostatics interaction: ReactionField
1002 * VdW interaction: LennardJones
1003 * Geometry: Water4-Water4
1004 * Calculate force/pot: Force
1007 nb_kernel_ElecRF_VdwLJ_GeomW4W4_F_sse4_1_double
1008 (t_nblist * gmx_restrict nlist,
1009 rvec * gmx_restrict xx,
1010 rvec * gmx_restrict ff,
1011 t_forcerec * gmx_restrict fr,
1012 t_mdatoms * gmx_restrict mdatoms,
1013 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1014 t_nrnb * gmx_restrict nrnb)
1016 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1017 * just 0 for non-waters.
1018 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1019 * jnr indices corresponding to data put in the four positions in the SIMD register.
1021 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1022 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1024 int j_coord_offsetA,j_coord_offsetB;
1025 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1026 real rcutoff_scalar;
1027 real *shiftvec,*fshift,*x,*f;
1028 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1030 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1032 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1034 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1036 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1037 int vdwjidx0A,vdwjidx0B;
1038 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1039 int vdwjidx1A,vdwjidx1B;
1040 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1041 int vdwjidx2A,vdwjidx2B;
1042 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1043 int vdwjidx3A,vdwjidx3B;
1044 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1045 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1046 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1047 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1048 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1049 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1050 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1051 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1052 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1053 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1054 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1055 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
1058 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1061 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
1062 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
1063 __m128d dummy_mask,cutoff_mask;
1064 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1065 __m128d one = _mm_set1_pd(1.0);
1066 __m128d two = _mm_set1_pd(2.0);
1072 jindex = nlist->jindex;
1074 shiftidx = nlist->shift;
1076 shiftvec = fr->shift_vec[0];
1077 fshift = fr->fshift[0];
1078 facel = _mm_set1_pd(fr->epsfac);
1079 charge = mdatoms->chargeA;
1080 krf = _mm_set1_pd(fr->ic->k_rf);
1081 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
1082 crf = _mm_set1_pd(fr->ic->c_rf);
1083 nvdwtype = fr->ntype;
1084 vdwparam = fr->nbfp;
1085 vdwtype = mdatoms->typeA;
1087 /* Setup water-specific parameters */
1088 inr = nlist->iinr[0];
1089 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1090 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1091 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
1092 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1094 jq1 = _mm_set1_pd(charge[inr+1]);
1095 jq2 = _mm_set1_pd(charge[inr+2]);
1096 jq3 = _mm_set1_pd(charge[inr+3]);
1097 vdwjidx0A = 2*vdwtype[inr+0];
1098 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1099 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1100 qq11 = _mm_mul_pd(iq1,jq1);
1101 qq12 = _mm_mul_pd(iq1,jq2);
1102 qq13 = _mm_mul_pd(iq1,jq3);
1103 qq21 = _mm_mul_pd(iq2,jq1);
1104 qq22 = _mm_mul_pd(iq2,jq2);
1105 qq23 = _mm_mul_pd(iq2,jq3);
1106 qq31 = _mm_mul_pd(iq3,jq1);
1107 qq32 = _mm_mul_pd(iq3,jq2);
1108 qq33 = _mm_mul_pd(iq3,jq3);
1110 /* Avoid stupid compiler warnings */
1112 j_coord_offsetA = 0;
1113 j_coord_offsetB = 0;
1118 /* Start outer loop over neighborlists */
1119 for(iidx=0; iidx<nri; iidx++)
1121 /* Load shift vector for this list */
1122 i_shift_offset = DIM*shiftidx[iidx];
1124 /* Load limits for loop over neighbors */
1125 j_index_start = jindex[iidx];
1126 j_index_end = jindex[iidx+1];
1128 /* Get outer coordinate index */
1130 i_coord_offset = DIM*inr;
1132 /* Load i particle coords and add shift vector */
1133 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1134 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1136 fix0 = _mm_setzero_pd();
1137 fiy0 = _mm_setzero_pd();
1138 fiz0 = _mm_setzero_pd();
1139 fix1 = _mm_setzero_pd();
1140 fiy1 = _mm_setzero_pd();
1141 fiz1 = _mm_setzero_pd();
1142 fix2 = _mm_setzero_pd();
1143 fiy2 = _mm_setzero_pd();
1144 fiz2 = _mm_setzero_pd();
1145 fix3 = _mm_setzero_pd();
1146 fiy3 = _mm_setzero_pd();
1147 fiz3 = _mm_setzero_pd();
1149 /* Start inner kernel loop */
1150 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1153 /* Get j neighbor index, and coordinate index */
1155 jnrB = jjnr[jidx+1];
1156 j_coord_offsetA = DIM*jnrA;
1157 j_coord_offsetB = DIM*jnrB;
1159 /* load j atom coordinates */
1160 gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1161 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1162 &jy2,&jz2,&jx3,&jy3,&jz3);
1164 /* Calculate displacement vector */
1165 dx00 = _mm_sub_pd(ix0,jx0);
1166 dy00 = _mm_sub_pd(iy0,jy0);
1167 dz00 = _mm_sub_pd(iz0,jz0);
1168 dx11 = _mm_sub_pd(ix1,jx1);
1169 dy11 = _mm_sub_pd(iy1,jy1);
1170 dz11 = _mm_sub_pd(iz1,jz1);
1171 dx12 = _mm_sub_pd(ix1,jx2);
1172 dy12 = _mm_sub_pd(iy1,jy2);
1173 dz12 = _mm_sub_pd(iz1,jz2);
1174 dx13 = _mm_sub_pd(ix1,jx3);
1175 dy13 = _mm_sub_pd(iy1,jy3);
1176 dz13 = _mm_sub_pd(iz1,jz3);
1177 dx21 = _mm_sub_pd(ix2,jx1);
1178 dy21 = _mm_sub_pd(iy2,jy1);
1179 dz21 = _mm_sub_pd(iz2,jz1);
1180 dx22 = _mm_sub_pd(ix2,jx2);
1181 dy22 = _mm_sub_pd(iy2,jy2);
1182 dz22 = _mm_sub_pd(iz2,jz2);
1183 dx23 = _mm_sub_pd(ix2,jx3);
1184 dy23 = _mm_sub_pd(iy2,jy3);
1185 dz23 = _mm_sub_pd(iz2,jz3);
1186 dx31 = _mm_sub_pd(ix3,jx1);
1187 dy31 = _mm_sub_pd(iy3,jy1);
1188 dz31 = _mm_sub_pd(iz3,jz1);
1189 dx32 = _mm_sub_pd(ix3,jx2);
1190 dy32 = _mm_sub_pd(iy3,jy2);
1191 dz32 = _mm_sub_pd(iz3,jz2);
1192 dx33 = _mm_sub_pd(ix3,jx3);
1193 dy33 = _mm_sub_pd(iy3,jy3);
1194 dz33 = _mm_sub_pd(iz3,jz3);
1196 /* Calculate squared distance and things based on it */
1197 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1198 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1199 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1200 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1201 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1202 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1203 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1204 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1205 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1206 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1208 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1209 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1210 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1211 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1212 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1213 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1214 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1215 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1216 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1218 rinvsq00 = gmx_mm_inv_pd(rsq00);
1219 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1220 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1221 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1222 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1223 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1224 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1225 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1226 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1227 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1229 fjx0 = _mm_setzero_pd();
1230 fjy0 = _mm_setzero_pd();
1231 fjz0 = _mm_setzero_pd();
1232 fjx1 = _mm_setzero_pd();
1233 fjy1 = _mm_setzero_pd();
1234 fjz1 = _mm_setzero_pd();
1235 fjx2 = _mm_setzero_pd();
1236 fjy2 = _mm_setzero_pd();
1237 fjz2 = _mm_setzero_pd();
1238 fjx3 = _mm_setzero_pd();
1239 fjy3 = _mm_setzero_pd();
1240 fjz3 = _mm_setzero_pd();
1242 /**************************
1243 * CALCULATE INTERACTIONS *
1244 **************************/
1246 /* LENNARD-JONES DISPERSION/REPULSION */
1248 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1249 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1253 /* Calculate temporary vectorial force */
1254 tx = _mm_mul_pd(fscal,dx00);
1255 ty = _mm_mul_pd(fscal,dy00);
1256 tz = _mm_mul_pd(fscal,dz00);
1258 /* Update vectorial force */
1259 fix0 = _mm_add_pd(fix0,tx);
1260 fiy0 = _mm_add_pd(fiy0,ty);
1261 fiz0 = _mm_add_pd(fiz0,tz);
1263 fjx0 = _mm_add_pd(fjx0,tx);
1264 fjy0 = _mm_add_pd(fjy0,ty);
1265 fjz0 = _mm_add_pd(fjz0,tz);
1267 /**************************
1268 * CALCULATE INTERACTIONS *
1269 **************************/
1271 /* REACTION-FIELD ELECTROSTATICS */
1272 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
1276 /* Calculate temporary vectorial force */
1277 tx = _mm_mul_pd(fscal,dx11);
1278 ty = _mm_mul_pd(fscal,dy11);
1279 tz = _mm_mul_pd(fscal,dz11);
1281 /* Update vectorial force */
1282 fix1 = _mm_add_pd(fix1,tx);
1283 fiy1 = _mm_add_pd(fiy1,ty);
1284 fiz1 = _mm_add_pd(fiz1,tz);
1286 fjx1 = _mm_add_pd(fjx1,tx);
1287 fjy1 = _mm_add_pd(fjy1,ty);
1288 fjz1 = _mm_add_pd(fjz1,tz);
1290 /**************************
1291 * CALCULATE INTERACTIONS *
1292 **************************/
1294 /* REACTION-FIELD ELECTROSTATICS */
1295 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
1299 /* Calculate temporary vectorial force */
1300 tx = _mm_mul_pd(fscal,dx12);
1301 ty = _mm_mul_pd(fscal,dy12);
1302 tz = _mm_mul_pd(fscal,dz12);
1304 /* Update vectorial force */
1305 fix1 = _mm_add_pd(fix1,tx);
1306 fiy1 = _mm_add_pd(fiy1,ty);
1307 fiz1 = _mm_add_pd(fiz1,tz);
1309 fjx2 = _mm_add_pd(fjx2,tx);
1310 fjy2 = _mm_add_pd(fjy2,ty);
1311 fjz2 = _mm_add_pd(fjz2,tz);
1313 /**************************
1314 * CALCULATE INTERACTIONS *
1315 **************************/
1317 /* REACTION-FIELD ELECTROSTATICS */
1318 felec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_mul_pd(rinv13,rinvsq13),krf2));
1322 /* Calculate temporary vectorial force */
1323 tx = _mm_mul_pd(fscal,dx13);
1324 ty = _mm_mul_pd(fscal,dy13);
1325 tz = _mm_mul_pd(fscal,dz13);
1327 /* Update vectorial force */
1328 fix1 = _mm_add_pd(fix1,tx);
1329 fiy1 = _mm_add_pd(fiy1,ty);
1330 fiz1 = _mm_add_pd(fiz1,tz);
1332 fjx3 = _mm_add_pd(fjx3,tx);
1333 fjy3 = _mm_add_pd(fjy3,ty);
1334 fjz3 = _mm_add_pd(fjz3,tz);
1336 /**************************
1337 * CALCULATE INTERACTIONS *
1338 **************************/
1340 /* REACTION-FIELD ELECTROSTATICS */
1341 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
1345 /* Calculate temporary vectorial force */
1346 tx = _mm_mul_pd(fscal,dx21);
1347 ty = _mm_mul_pd(fscal,dy21);
1348 tz = _mm_mul_pd(fscal,dz21);
1350 /* Update vectorial force */
1351 fix2 = _mm_add_pd(fix2,tx);
1352 fiy2 = _mm_add_pd(fiy2,ty);
1353 fiz2 = _mm_add_pd(fiz2,tz);
1355 fjx1 = _mm_add_pd(fjx1,tx);
1356 fjy1 = _mm_add_pd(fjy1,ty);
1357 fjz1 = _mm_add_pd(fjz1,tz);
1359 /**************************
1360 * CALCULATE INTERACTIONS *
1361 **************************/
1363 /* REACTION-FIELD ELECTROSTATICS */
1364 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
1368 /* Calculate temporary vectorial force */
1369 tx = _mm_mul_pd(fscal,dx22);
1370 ty = _mm_mul_pd(fscal,dy22);
1371 tz = _mm_mul_pd(fscal,dz22);
1373 /* Update vectorial force */
1374 fix2 = _mm_add_pd(fix2,tx);
1375 fiy2 = _mm_add_pd(fiy2,ty);
1376 fiz2 = _mm_add_pd(fiz2,tz);
1378 fjx2 = _mm_add_pd(fjx2,tx);
1379 fjy2 = _mm_add_pd(fjy2,ty);
1380 fjz2 = _mm_add_pd(fjz2,tz);
1382 /**************************
1383 * CALCULATE INTERACTIONS *
1384 **************************/
1386 /* REACTION-FIELD ELECTROSTATICS */
1387 felec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_mul_pd(rinv23,rinvsq23),krf2));
1391 /* Calculate temporary vectorial force */
1392 tx = _mm_mul_pd(fscal,dx23);
1393 ty = _mm_mul_pd(fscal,dy23);
1394 tz = _mm_mul_pd(fscal,dz23);
1396 /* Update vectorial force */
1397 fix2 = _mm_add_pd(fix2,tx);
1398 fiy2 = _mm_add_pd(fiy2,ty);
1399 fiz2 = _mm_add_pd(fiz2,tz);
1401 fjx3 = _mm_add_pd(fjx3,tx);
1402 fjy3 = _mm_add_pd(fjy3,ty);
1403 fjz3 = _mm_add_pd(fjz3,tz);
1405 /**************************
1406 * CALCULATE INTERACTIONS *
1407 **************************/
1409 /* REACTION-FIELD ELECTROSTATICS */
1410 felec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_mul_pd(rinv31,rinvsq31),krf2));
1414 /* Calculate temporary vectorial force */
1415 tx = _mm_mul_pd(fscal,dx31);
1416 ty = _mm_mul_pd(fscal,dy31);
1417 tz = _mm_mul_pd(fscal,dz31);
1419 /* Update vectorial force */
1420 fix3 = _mm_add_pd(fix3,tx);
1421 fiy3 = _mm_add_pd(fiy3,ty);
1422 fiz3 = _mm_add_pd(fiz3,tz);
1424 fjx1 = _mm_add_pd(fjx1,tx);
1425 fjy1 = _mm_add_pd(fjy1,ty);
1426 fjz1 = _mm_add_pd(fjz1,tz);
1428 /**************************
1429 * CALCULATE INTERACTIONS *
1430 **************************/
1432 /* REACTION-FIELD ELECTROSTATICS */
1433 felec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_mul_pd(rinv32,rinvsq32),krf2));
1437 /* Calculate temporary vectorial force */
1438 tx = _mm_mul_pd(fscal,dx32);
1439 ty = _mm_mul_pd(fscal,dy32);
1440 tz = _mm_mul_pd(fscal,dz32);
1442 /* Update vectorial force */
1443 fix3 = _mm_add_pd(fix3,tx);
1444 fiy3 = _mm_add_pd(fiy3,ty);
1445 fiz3 = _mm_add_pd(fiz3,tz);
1447 fjx2 = _mm_add_pd(fjx2,tx);
1448 fjy2 = _mm_add_pd(fjy2,ty);
1449 fjz2 = _mm_add_pd(fjz2,tz);
1451 /**************************
1452 * CALCULATE INTERACTIONS *
1453 **************************/
1455 /* REACTION-FIELD ELECTROSTATICS */
1456 felec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_mul_pd(rinv33,rinvsq33),krf2));
1460 /* Calculate temporary vectorial force */
1461 tx = _mm_mul_pd(fscal,dx33);
1462 ty = _mm_mul_pd(fscal,dy33);
1463 tz = _mm_mul_pd(fscal,dz33);
1465 /* Update vectorial force */
1466 fix3 = _mm_add_pd(fix3,tx);
1467 fiy3 = _mm_add_pd(fiy3,ty);
1468 fiz3 = _mm_add_pd(fiz3,tz);
1470 fjx3 = _mm_add_pd(fjx3,tx);
1471 fjy3 = _mm_add_pd(fjy3,ty);
1472 fjz3 = _mm_add_pd(fjz3,tz);
1474 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);
1476 /* Inner loop uses 273 flops */
1479 if(jidx<j_index_end)
1483 j_coord_offsetA = DIM*jnrA;
1485 /* load j atom coordinates */
1486 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1487 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1488 &jy2,&jz2,&jx3,&jy3,&jz3);
1490 /* Calculate displacement vector */
1491 dx00 = _mm_sub_pd(ix0,jx0);
1492 dy00 = _mm_sub_pd(iy0,jy0);
1493 dz00 = _mm_sub_pd(iz0,jz0);
1494 dx11 = _mm_sub_pd(ix1,jx1);
1495 dy11 = _mm_sub_pd(iy1,jy1);
1496 dz11 = _mm_sub_pd(iz1,jz1);
1497 dx12 = _mm_sub_pd(ix1,jx2);
1498 dy12 = _mm_sub_pd(iy1,jy2);
1499 dz12 = _mm_sub_pd(iz1,jz2);
1500 dx13 = _mm_sub_pd(ix1,jx3);
1501 dy13 = _mm_sub_pd(iy1,jy3);
1502 dz13 = _mm_sub_pd(iz1,jz3);
1503 dx21 = _mm_sub_pd(ix2,jx1);
1504 dy21 = _mm_sub_pd(iy2,jy1);
1505 dz21 = _mm_sub_pd(iz2,jz1);
1506 dx22 = _mm_sub_pd(ix2,jx2);
1507 dy22 = _mm_sub_pd(iy2,jy2);
1508 dz22 = _mm_sub_pd(iz2,jz2);
1509 dx23 = _mm_sub_pd(ix2,jx3);
1510 dy23 = _mm_sub_pd(iy2,jy3);
1511 dz23 = _mm_sub_pd(iz2,jz3);
1512 dx31 = _mm_sub_pd(ix3,jx1);
1513 dy31 = _mm_sub_pd(iy3,jy1);
1514 dz31 = _mm_sub_pd(iz3,jz1);
1515 dx32 = _mm_sub_pd(ix3,jx2);
1516 dy32 = _mm_sub_pd(iy3,jy2);
1517 dz32 = _mm_sub_pd(iz3,jz2);
1518 dx33 = _mm_sub_pd(ix3,jx3);
1519 dy33 = _mm_sub_pd(iy3,jy3);
1520 dz33 = _mm_sub_pd(iz3,jz3);
1522 /* Calculate squared distance and things based on it */
1523 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1524 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1525 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1526 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1527 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1528 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1529 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1530 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1531 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1532 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1534 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1535 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1536 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1537 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1538 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1539 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1540 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1541 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1542 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1544 rinvsq00 = gmx_mm_inv_pd(rsq00);
1545 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1546 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1547 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1548 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1549 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1550 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1551 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1552 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1553 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1555 fjx0 = _mm_setzero_pd();
1556 fjy0 = _mm_setzero_pd();
1557 fjz0 = _mm_setzero_pd();
1558 fjx1 = _mm_setzero_pd();
1559 fjy1 = _mm_setzero_pd();
1560 fjz1 = _mm_setzero_pd();
1561 fjx2 = _mm_setzero_pd();
1562 fjy2 = _mm_setzero_pd();
1563 fjz2 = _mm_setzero_pd();
1564 fjx3 = _mm_setzero_pd();
1565 fjy3 = _mm_setzero_pd();
1566 fjz3 = _mm_setzero_pd();
1568 /**************************
1569 * CALCULATE INTERACTIONS *
1570 **************************/
1572 /* LENNARD-JONES DISPERSION/REPULSION */
1574 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1575 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1579 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1581 /* Calculate temporary vectorial force */
1582 tx = _mm_mul_pd(fscal,dx00);
1583 ty = _mm_mul_pd(fscal,dy00);
1584 tz = _mm_mul_pd(fscal,dz00);
1586 /* Update vectorial force */
1587 fix0 = _mm_add_pd(fix0,tx);
1588 fiy0 = _mm_add_pd(fiy0,ty);
1589 fiz0 = _mm_add_pd(fiz0,tz);
1591 fjx0 = _mm_add_pd(fjx0,tx);
1592 fjy0 = _mm_add_pd(fjy0,ty);
1593 fjz0 = _mm_add_pd(fjz0,tz);
1595 /**************************
1596 * CALCULATE INTERACTIONS *
1597 **************************/
1599 /* REACTION-FIELD ELECTROSTATICS */
1600 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
1604 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1606 /* Calculate temporary vectorial force */
1607 tx = _mm_mul_pd(fscal,dx11);
1608 ty = _mm_mul_pd(fscal,dy11);
1609 tz = _mm_mul_pd(fscal,dz11);
1611 /* Update vectorial force */
1612 fix1 = _mm_add_pd(fix1,tx);
1613 fiy1 = _mm_add_pd(fiy1,ty);
1614 fiz1 = _mm_add_pd(fiz1,tz);
1616 fjx1 = _mm_add_pd(fjx1,tx);
1617 fjy1 = _mm_add_pd(fjy1,ty);
1618 fjz1 = _mm_add_pd(fjz1,tz);
1620 /**************************
1621 * CALCULATE INTERACTIONS *
1622 **************************/
1624 /* REACTION-FIELD ELECTROSTATICS */
1625 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
1629 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1631 /* Calculate temporary vectorial force */
1632 tx = _mm_mul_pd(fscal,dx12);
1633 ty = _mm_mul_pd(fscal,dy12);
1634 tz = _mm_mul_pd(fscal,dz12);
1636 /* Update vectorial force */
1637 fix1 = _mm_add_pd(fix1,tx);
1638 fiy1 = _mm_add_pd(fiy1,ty);
1639 fiz1 = _mm_add_pd(fiz1,tz);
1641 fjx2 = _mm_add_pd(fjx2,tx);
1642 fjy2 = _mm_add_pd(fjy2,ty);
1643 fjz2 = _mm_add_pd(fjz2,tz);
1645 /**************************
1646 * CALCULATE INTERACTIONS *
1647 **************************/
1649 /* REACTION-FIELD ELECTROSTATICS */
1650 felec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_mul_pd(rinv13,rinvsq13),krf2));
1654 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1656 /* Calculate temporary vectorial force */
1657 tx = _mm_mul_pd(fscal,dx13);
1658 ty = _mm_mul_pd(fscal,dy13);
1659 tz = _mm_mul_pd(fscal,dz13);
1661 /* Update vectorial force */
1662 fix1 = _mm_add_pd(fix1,tx);
1663 fiy1 = _mm_add_pd(fiy1,ty);
1664 fiz1 = _mm_add_pd(fiz1,tz);
1666 fjx3 = _mm_add_pd(fjx3,tx);
1667 fjy3 = _mm_add_pd(fjy3,ty);
1668 fjz3 = _mm_add_pd(fjz3,tz);
1670 /**************************
1671 * CALCULATE INTERACTIONS *
1672 **************************/
1674 /* REACTION-FIELD ELECTROSTATICS */
1675 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
1679 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1681 /* Calculate temporary vectorial force */
1682 tx = _mm_mul_pd(fscal,dx21);
1683 ty = _mm_mul_pd(fscal,dy21);
1684 tz = _mm_mul_pd(fscal,dz21);
1686 /* Update vectorial force */
1687 fix2 = _mm_add_pd(fix2,tx);
1688 fiy2 = _mm_add_pd(fiy2,ty);
1689 fiz2 = _mm_add_pd(fiz2,tz);
1691 fjx1 = _mm_add_pd(fjx1,tx);
1692 fjy1 = _mm_add_pd(fjy1,ty);
1693 fjz1 = _mm_add_pd(fjz1,tz);
1695 /**************************
1696 * CALCULATE INTERACTIONS *
1697 **************************/
1699 /* REACTION-FIELD ELECTROSTATICS */
1700 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
1704 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1706 /* Calculate temporary vectorial force */
1707 tx = _mm_mul_pd(fscal,dx22);
1708 ty = _mm_mul_pd(fscal,dy22);
1709 tz = _mm_mul_pd(fscal,dz22);
1711 /* Update vectorial force */
1712 fix2 = _mm_add_pd(fix2,tx);
1713 fiy2 = _mm_add_pd(fiy2,ty);
1714 fiz2 = _mm_add_pd(fiz2,tz);
1716 fjx2 = _mm_add_pd(fjx2,tx);
1717 fjy2 = _mm_add_pd(fjy2,ty);
1718 fjz2 = _mm_add_pd(fjz2,tz);
1720 /**************************
1721 * CALCULATE INTERACTIONS *
1722 **************************/
1724 /* REACTION-FIELD ELECTROSTATICS */
1725 felec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_mul_pd(rinv23,rinvsq23),krf2));
1729 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1731 /* Calculate temporary vectorial force */
1732 tx = _mm_mul_pd(fscal,dx23);
1733 ty = _mm_mul_pd(fscal,dy23);
1734 tz = _mm_mul_pd(fscal,dz23);
1736 /* Update vectorial force */
1737 fix2 = _mm_add_pd(fix2,tx);
1738 fiy2 = _mm_add_pd(fiy2,ty);
1739 fiz2 = _mm_add_pd(fiz2,tz);
1741 fjx3 = _mm_add_pd(fjx3,tx);
1742 fjy3 = _mm_add_pd(fjy3,ty);
1743 fjz3 = _mm_add_pd(fjz3,tz);
1745 /**************************
1746 * CALCULATE INTERACTIONS *
1747 **************************/
1749 /* REACTION-FIELD ELECTROSTATICS */
1750 felec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_mul_pd(rinv31,rinvsq31),krf2));
1754 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1756 /* Calculate temporary vectorial force */
1757 tx = _mm_mul_pd(fscal,dx31);
1758 ty = _mm_mul_pd(fscal,dy31);
1759 tz = _mm_mul_pd(fscal,dz31);
1761 /* Update vectorial force */
1762 fix3 = _mm_add_pd(fix3,tx);
1763 fiy3 = _mm_add_pd(fiy3,ty);
1764 fiz3 = _mm_add_pd(fiz3,tz);
1766 fjx1 = _mm_add_pd(fjx1,tx);
1767 fjy1 = _mm_add_pd(fjy1,ty);
1768 fjz1 = _mm_add_pd(fjz1,tz);
1770 /**************************
1771 * CALCULATE INTERACTIONS *
1772 **************************/
1774 /* REACTION-FIELD ELECTROSTATICS */
1775 felec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_mul_pd(rinv32,rinvsq32),krf2));
1779 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1781 /* Calculate temporary vectorial force */
1782 tx = _mm_mul_pd(fscal,dx32);
1783 ty = _mm_mul_pd(fscal,dy32);
1784 tz = _mm_mul_pd(fscal,dz32);
1786 /* Update vectorial force */
1787 fix3 = _mm_add_pd(fix3,tx);
1788 fiy3 = _mm_add_pd(fiy3,ty);
1789 fiz3 = _mm_add_pd(fiz3,tz);
1791 fjx2 = _mm_add_pd(fjx2,tx);
1792 fjy2 = _mm_add_pd(fjy2,ty);
1793 fjz2 = _mm_add_pd(fjz2,tz);
1795 /**************************
1796 * CALCULATE INTERACTIONS *
1797 **************************/
1799 /* REACTION-FIELD ELECTROSTATICS */
1800 felec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_mul_pd(rinv33,rinvsq33),krf2));
1804 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1806 /* Calculate temporary vectorial force */
1807 tx = _mm_mul_pd(fscal,dx33);
1808 ty = _mm_mul_pd(fscal,dy33);
1809 tz = _mm_mul_pd(fscal,dz33);
1811 /* Update vectorial force */
1812 fix3 = _mm_add_pd(fix3,tx);
1813 fiy3 = _mm_add_pd(fiy3,ty);
1814 fiz3 = _mm_add_pd(fiz3,tz);
1816 fjx3 = _mm_add_pd(fjx3,tx);
1817 fjy3 = _mm_add_pd(fjy3,ty);
1818 fjz3 = _mm_add_pd(fjz3,tz);
1820 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1822 /* Inner loop uses 273 flops */
1825 /* End of innermost loop */
1827 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1828 f+i_coord_offset,fshift+i_shift_offset);
1830 /* Increment number of inner iterations */
1831 inneriter += j_index_end - j_index_start;
1833 /* Outer loop uses 24 flops */
1836 /* Increment number of outer iterations */
1839 /* Update outer/inner flops */
1841 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*273);