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36 * Note: this file was generated by the GROMACS sse4_1_double kernel generator.
42 #include "../nb_kernel.h"
43 #include "gromacs/legacyheaders/types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "gromacs/legacyheaders/nrnb.h"
47 #include "gromacs/simd/math_x86_sse4_1_double.h"
48 #include "kernelutil_x86_sse4_1_double.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_VF_sse4_1_double
52 * Electrostatics interaction: ReactionField
53 * VdW interaction: LennardJones
54 * Geometry: Water4-Water4
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_VF_sse4_1_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 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
162 rcutoff_scalar = fr->rcoulomb;
163 rcutoff = _mm_set1_pd(rcutoff_scalar);
164 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
166 sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
167 rvdw = _mm_set1_pd(fr->rvdw);
169 /* Avoid stupid compiler warnings */
177 /* Start outer loop over neighborlists */
178 for(iidx=0; iidx<nri; iidx++)
180 /* Load shift vector for this list */
181 i_shift_offset = DIM*shiftidx[iidx];
183 /* Load limits for loop over neighbors */
184 j_index_start = jindex[iidx];
185 j_index_end = jindex[iidx+1];
187 /* Get outer coordinate index */
189 i_coord_offset = DIM*inr;
191 /* Load i particle coords and add shift vector */
192 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
193 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
195 fix0 = _mm_setzero_pd();
196 fiy0 = _mm_setzero_pd();
197 fiz0 = _mm_setzero_pd();
198 fix1 = _mm_setzero_pd();
199 fiy1 = _mm_setzero_pd();
200 fiz1 = _mm_setzero_pd();
201 fix2 = _mm_setzero_pd();
202 fiy2 = _mm_setzero_pd();
203 fiz2 = _mm_setzero_pd();
204 fix3 = _mm_setzero_pd();
205 fiy3 = _mm_setzero_pd();
206 fiz3 = _mm_setzero_pd();
208 /* Reset potential sums */
209 velecsum = _mm_setzero_pd();
210 vvdwsum = _mm_setzero_pd();
212 /* Start inner kernel loop */
213 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
216 /* Get j neighbor index, and coordinate index */
219 j_coord_offsetA = DIM*jnrA;
220 j_coord_offsetB = DIM*jnrB;
222 /* load j atom coordinates */
223 gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
224 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
225 &jy2,&jz2,&jx3,&jy3,&jz3);
227 /* Calculate displacement vector */
228 dx00 = _mm_sub_pd(ix0,jx0);
229 dy00 = _mm_sub_pd(iy0,jy0);
230 dz00 = _mm_sub_pd(iz0,jz0);
231 dx11 = _mm_sub_pd(ix1,jx1);
232 dy11 = _mm_sub_pd(iy1,jy1);
233 dz11 = _mm_sub_pd(iz1,jz1);
234 dx12 = _mm_sub_pd(ix1,jx2);
235 dy12 = _mm_sub_pd(iy1,jy2);
236 dz12 = _mm_sub_pd(iz1,jz2);
237 dx13 = _mm_sub_pd(ix1,jx3);
238 dy13 = _mm_sub_pd(iy1,jy3);
239 dz13 = _mm_sub_pd(iz1,jz3);
240 dx21 = _mm_sub_pd(ix2,jx1);
241 dy21 = _mm_sub_pd(iy2,jy1);
242 dz21 = _mm_sub_pd(iz2,jz1);
243 dx22 = _mm_sub_pd(ix2,jx2);
244 dy22 = _mm_sub_pd(iy2,jy2);
245 dz22 = _mm_sub_pd(iz2,jz2);
246 dx23 = _mm_sub_pd(ix2,jx3);
247 dy23 = _mm_sub_pd(iy2,jy3);
248 dz23 = _mm_sub_pd(iz2,jz3);
249 dx31 = _mm_sub_pd(ix3,jx1);
250 dy31 = _mm_sub_pd(iy3,jy1);
251 dz31 = _mm_sub_pd(iz3,jz1);
252 dx32 = _mm_sub_pd(ix3,jx2);
253 dy32 = _mm_sub_pd(iy3,jy2);
254 dz32 = _mm_sub_pd(iz3,jz2);
255 dx33 = _mm_sub_pd(ix3,jx3);
256 dy33 = _mm_sub_pd(iy3,jy3);
257 dz33 = _mm_sub_pd(iz3,jz3);
259 /* Calculate squared distance and things based on it */
260 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
261 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
262 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
263 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
264 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
265 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
266 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
267 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
268 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
269 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
271 rinv11 = gmx_mm_invsqrt_pd(rsq11);
272 rinv12 = gmx_mm_invsqrt_pd(rsq12);
273 rinv13 = gmx_mm_invsqrt_pd(rsq13);
274 rinv21 = gmx_mm_invsqrt_pd(rsq21);
275 rinv22 = gmx_mm_invsqrt_pd(rsq22);
276 rinv23 = gmx_mm_invsqrt_pd(rsq23);
277 rinv31 = gmx_mm_invsqrt_pd(rsq31);
278 rinv32 = gmx_mm_invsqrt_pd(rsq32);
279 rinv33 = gmx_mm_invsqrt_pd(rsq33);
281 rinvsq00 = gmx_mm_inv_pd(rsq00);
282 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
283 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
284 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
285 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
286 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
287 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
288 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
289 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
290 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
292 fjx0 = _mm_setzero_pd();
293 fjy0 = _mm_setzero_pd();
294 fjz0 = _mm_setzero_pd();
295 fjx1 = _mm_setzero_pd();
296 fjy1 = _mm_setzero_pd();
297 fjz1 = _mm_setzero_pd();
298 fjx2 = _mm_setzero_pd();
299 fjy2 = _mm_setzero_pd();
300 fjz2 = _mm_setzero_pd();
301 fjx3 = _mm_setzero_pd();
302 fjy3 = _mm_setzero_pd();
303 fjz3 = _mm_setzero_pd();
305 /**************************
306 * CALCULATE INTERACTIONS *
307 **************************/
309 if (gmx_mm_any_lt(rsq00,rcutoff2))
312 /* LENNARD-JONES DISPERSION/REPULSION */
314 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
315 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
316 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
317 vvdw = _mm_sub_pd(_mm_mul_pd( _mm_sub_pd(vvdw12 , _mm_mul_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
318 _mm_mul_pd( _mm_sub_pd(vvdw6,_mm_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
319 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
321 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
323 /* Update potential sum for this i atom from the interaction with this j atom. */
324 vvdw = _mm_and_pd(vvdw,cutoff_mask);
325 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
329 fscal = _mm_and_pd(fscal,cutoff_mask);
331 /* Calculate temporary vectorial force */
332 tx = _mm_mul_pd(fscal,dx00);
333 ty = _mm_mul_pd(fscal,dy00);
334 tz = _mm_mul_pd(fscal,dz00);
336 /* Update vectorial force */
337 fix0 = _mm_add_pd(fix0,tx);
338 fiy0 = _mm_add_pd(fiy0,ty);
339 fiz0 = _mm_add_pd(fiz0,tz);
341 fjx0 = _mm_add_pd(fjx0,tx);
342 fjy0 = _mm_add_pd(fjy0,ty);
343 fjz0 = _mm_add_pd(fjz0,tz);
347 /**************************
348 * CALCULATE INTERACTIONS *
349 **************************/
351 if (gmx_mm_any_lt(rsq11,rcutoff2))
354 /* REACTION-FIELD ELECTROSTATICS */
355 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_add_pd(rinv11,_mm_mul_pd(krf,rsq11)),crf));
356 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
358 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
360 /* Update potential sum for this i atom from the interaction with this j atom. */
361 velec = _mm_and_pd(velec,cutoff_mask);
362 velecsum = _mm_add_pd(velecsum,velec);
366 fscal = _mm_and_pd(fscal,cutoff_mask);
368 /* Calculate temporary vectorial force */
369 tx = _mm_mul_pd(fscal,dx11);
370 ty = _mm_mul_pd(fscal,dy11);
371 tz = _mm_mul_pd(fscal,dz11);
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 fjx1 = _mm_add_pd(fjx1,tx);
379 fjy1 = _mm_add_pd(fjy1,ty);
380 fjz1 = _mm_add_pd(fjz1,tz);
384 /**************************
385 * CALCULATE INTERACTIONS *
386 **************************/
388 if (gmx_mm_any_lt(rsq12,rcutoff2))
391 /* REACTION-FIELD ELECTROSTATICS */
392 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_add_pd(rinv12,_mm_mul_pd(krf,rsq12)),crf));
393 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
395 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
397 /* Update potential sum for this i atom from the interaction with this j atom. */
398 velec = _mm_and_pd(velec,cutoff_mask);
399 velecsum = _mm_add_pd(velecsum,velec);
403 fscal = _mm_and_pd(fscal,cutoff_mask);
405 /* Calculate temporary vectorial force */
406 tx = _mm_mul_pd(fscal,dx12);
407 ty = _mm_mul_pd(fscal,dy12);
408 tz = _mm_mul_pd(fscal,dz12);
410 /* Update vectorial force */
411 fix1 = _mm_add_pd(fix1,tx);
412 fiy1 = _mm_add_pd(fiy1,ty);
413 fiz1 = _mm_add_pd(fiz1,tz);
415 fjx2 = _mm_add_pd(fjx2,tx);
416 fjy2 = _mm_add_pd(fjy2,ty);
417 fjz2 = _mm_add_pd(fjz2,tz);
421 /**************************
422 * CALCULATE INTERACTIONS *
423 **************************/
425 if (gmx_mm_any_lt(rsq13,rcutoff2))
428 /* REACTION-FIELD ELECTROSTATICS */
429 velec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_add_pd(rinv13,_mm_mul_pd(krf,rsq13)),crf));
430 felec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_mul_pd(rinv13,rinvsq13),krf2));
432 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
434 /* Update potential sum for this i atom from the interaction with this j atom. */
435 velec = _mm_and_pd(velec,cutoff_mask);
436 velecsum = _mm_add_pd(velecsum,velec);
440 fscal = _mm_and_pd(fscal,cutoff_mask);
442 /* Calculate temporary vectorial force */
443 tx = _mm_mul_pd(fscal,dx13);
444 ty = _mm_mul_pd(fscal,dy13);
445 tz = _mm_mul_pd(fscal,dz13);
447 /* Update vectorial force */
448 fix1 = _mm_add_pd(fix1,tx);
449 fiy1 = _mm_add_pd(fiy1,ty);
450 fiz1 = _mm_add_pd(fiz1,tz);
452 fjx3 = _mm_add_pd(fjx3,tx);
453 fjy3 = _mm_add_pd(fjy3,ty);
454 fjz3 = _mm_add_pd(fjz3,tz);
458 /**************************
459 * CALCULATE INTERACTIONS *
460 **************************/
462 if (gmx_mm_any_lt(rsq21,rcutoff2))
465 /* REACTION-FIELD ELECTROSTATICS */
466 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_add_pd(rinv21,_mm_mul_pd(krf,rsq21)),crf));
467 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
469 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
471 /* Update potential sum for this i atom from the interaction with this j atom. */
472 velec = _mm_and_pd(velec,cutoff_mask);
473 velecsum = _mm_add_pd(velecsum,velec);
477 fscal = _mm_and_pd(fscal,cutoff_mask);
479 /* Calculate temporary vectorial force */
480 tx = _mm_mul_pd(fscal,dx21);
481 ty = _mm_mul_pd(fscal,dy21);
482 tz = _mm_mul_pd(fscal,dz21);
484 /* Update vectorial force */
485 fix2 = _mm_add_pd(fix2,tx);
486 fiy2 = _mm_add_pd(fiy2,ty);
487 fiz2 = _mm_add_pd(fiz2,tz);
489 fjx1 = _mm_add_pd(fjx1,tx);
490 fjy1 = _mm_add_pd(fjy1,ty);
491 fjz1 = _mm_add_pd(fjz1,tz);
495 /**************************
496 * CALCULATE INTERACTIONS *
497 **************************/
499 if (gmx_mm_any_lt(rsq22,rcutoff2))
502 /* REACTION-FIELD ELECTROSTATICS */
503 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_add_pd(rinv22,_mm_mul_pd(krf,rsq22)),crf));
504 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
506 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
508 /* Update potential sum for this i atom from the interaction with this j atom. */
509 velec = _mm_and_pd(velec,cutoff_mask);
510 velecsum = _mm_add_pd(velecsum,velec);
514 fscal = _mm_and_pd(fscal,cutoff_mask);
516 /* Calculate temporary vectorial force */
517 tx = _mm_mul_pd(fscal,dx22);
518 ty = _mm_mul_pd(fscal,dy22);
519 tz = _mm_mul_pd(fscal,dz22);
521 /* Update vectorial force */
522 fix2 = _mm_add_pd(fix2,tx);
523 fiy2 = _mm_add_pd(fiy2,ty);
524 fiz2 = _mm_add_pd(fiz2,tz);
526 fjx2 = _mm_add_pd(fjx2,tx);
527 fjy2 = _mm_add_pd(fjy2,ty);
528 fjz2 = _mm_add_pd(fjz2,tz);
532 /**************************
533 * CALCULATE INTERACTIONS *
534 **************************/
536 if (gmx_mm_any_lt(rsq23,rcutoff2))
539 /* REACTION-FIELD ELECTROSTATICS */
540 velec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_add_pd(rinv23,_mm_mul_pd(krf,rsq23)),crf));
541 felec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_mul_pd(rinv23,rinvsq23),krf2));
543 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
545 /* Update potential sum for this i atom from the interaction with this j atom. */
546 velec = _mm_and_pd(velec,cutoff_mask);
547 velecsum = _mm_add_pd(velecsum,velec);
551 fscal = _mm_and_pd(fscal,cutoff_mask);
553 /* Calculate temporary vectorial force */
554 tx = _mm_mul_pd(fscal,dx23);
555 ty = _mm_mul_pd(fscal,dy23);
556 tz = _mm_mul_pd(fscal,dz23);
558 /* Update vectorial force */
559 fix2 = _mm_add_pd(fix2,tx);
560 fiy2 = _mm_add_pd(fiy2,ty);
561 fiz2 = _mm_add_pd(fiz2,tz);
563 fjx3 = _mm_add_pd(fjx3,tx);
564 fjy3 = _mm_add_pd(fjy3,ty);
565 fjz3 = _mm_add_pd(fjz3,tz);
569 /**************************
570 * CALCULATE INTERACTIONS *
571 **************************/
573 if (gmx_mm_any_lt(rsq31,rcutoff2))
576 /* REACTION-FIELD ELECTROSTATICS */
577 velec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_add_pd(rinv31,_mm_mul_pd(krf,rsq31)),crf));
578 felec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_mul_pd(rinv31,rinvsq31),krf2));
580 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
582 /* Update potential sum for this i atom from the interaction with this j atom. */
583 velec = _mm_and_pd(velec,cutoff_mask);
584 velecsum = _mm_add_pd(velecsum,velec);
588 fscal = _mm_and_pd(fscal,cutoff_mask);
590 /* Calculate temporary vectorial force */
591 tx = _mm_mul_pd(fscal,dx31);
592 ty = _mm_mul_pd(fscal,dy31);
593 tz = _mm_mul_pd(fscal,dz31);
595 /* Update vectorial force */
596 fix3 = _mm_add_pd(fix3,tx);
597 fiy3 = _mm_add_pd(fiy3,ty);
598 fiz3 = _mm_add_pd(fiz3,tz);
600 fjx1 = _mm_add_pd(fjx1,tx);
601 fjy1 = _mm_add_pd(fjy1,ty);
602 fjz1 = _mm_add_pd(fjz1,tz);
606 /**************************
607 * CALCULATE INTERACTIONS *
608 **************************/
610 if (gmx_mm_any_lt(rsq32,rcutoff2))
613 /* REACTION-FIELD ELECTROSTATICS */
614 velec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_add_pd(rinv32,_mm_mul_pd(krf,rsq32)),crf));
615 felec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_mul_pd(rinv32,rinvsq32),krf2));
617 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
619 /* Update potential sum for this i atom from the interaction with this j atom. */
620 velec = _mm_and_pd(velec,cutoff_mask);
621 velecsum = _mm_add_pd(velecsum,velec);
625 fscal = _mm_and_pd(fscal,cutoff_mask);
627 /* Calculate temporary vectorial force */
628 tx = _mm_mul_pd(fscal,dx32);
629 ty = _mm_mul_pd(fscal,dy32);
630 tz = _mm_mul_pd(fscal,dz32);
632 /* Update vectorial force */
633 fix3 = _mm_add_pd(fix3,tx);
634 fiy3 = _mm_add_pd(fiy3,ty);
635 fiz3 = _mm_add_pd(fiz3,tz);
637 fjx2 = _mm_add_pd(fjx2,tx);
638 fjy2 = _mm_add_pd(fjy2,ty);
639 fjz2 = _mm_add_pd(fjz2,tz);
643 /**************************
644 * CALCULATE INTERACTIONS *
645 **************************/
647 if (gmx_mm_any_lt(rsq33,rcutoff2))
650 /* REACTION-FIELD ELECTROSTATICS */
651 velec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_add_pd(rinv33,_mm_mul_pd(krf,rsq33)),crf));
652 felec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_mul_pd(rinv33,rinvsq33),krf2));
654 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
656 /* Update potential sum for this i atom from the interaction with this j atom. */
657 velec = _mm_and_pd(velec,cutoff_mask);
658 velecsum = _mm_add_pd(velecsum,velec);
662 fscal = _mm_and_pd(fscal,cutoff_mask);
664 /* Calculate temporary vectorial force */
665 tx = _mm_mul_pd(fscal,dx33);
666 ty = _mm_mul_pd(fscal,dy33);
667 tz = _mm_mul_pd(fscal,dz33);
669 /* Update vectorial force */
670 fix3 = _mm_add_pd(fix3,tx);
671 fiy3 = _mm_add_pd(fiy3,ty);
672 fiz3 = _mm_add_pd(fiz3,tz);
674 fjx3 = _mm_add_pd(fjx3,tx);
675 fjy3 = _mm_add_pd(fjy3,ty);
676 fjz3 = _mm_add_pd(fjz3,tz);
680 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);
682 /* Inner loop uses 368 flops */
689 j_coord_offsetA = DIM*jnrA;
691 /* load j atom coordinates */
692 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
693 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
694 &jy2,&jz2,&jx3,&jy3,&jz3);
696 /* Calculate displacement vector */
697 dx00 = _mm_sub_pd(ix0,jx0);
698 dy00 = _mm_sub_pd(iy0,jy0);
699 dz00 = _mm_sub_pd(iz0,jz0);
700 dx11 = _mm_sub_pd(ix1,jx1);
701 dy11 = _mm_sub_pd(iy1,jy1);
702 dz11 = _mm_sub_pd(iz1,jz1);
703 dx12 = _mm_sub_pd(ix1,jx2);
704 dy12 = _mm_sub_pd(iy1,jy2);
705 dz12 = _mm_sub_pd(iz1,jz2);
706 dx13 = _mm_sub_pd(ix1,jx3);
707 dy13 = _mm_sub_pd(iy1,jy3);
708 dz13 = _mm_sub_pd(iz1,jz3);
709 dx21 = _mm_sub_pd(ix2,jx1);
710 dy21 = _mm_sub_pd(iy2,jy1);
711 dz21 = _mm_sub_pd(iz2,jz1);
712 dx22 = _mm_sub_pd(ix2,jx2);
713 dy22 = _mm_sub_pd(iy2,jy2);
714 dz22 = _mm_sub_pd(iz2,jz2);
715 dx23 = _mm_sub_pd(ix2,jx3);
716 dy23 = _mm_sub_pd(iy2,jy3);
717 dz23 = _mm_sub_pd(iz2,jz3);
718 dx31 = _mm_sub_pd(ix3,jx1);
719 dy31 = _mm_sub_pd(iy3,jy1);
720 dz31 = _mm_sub_pd(iz3,jz1);
721 dx32 = _mm_sub_pd(ix3,jx2);
722 dy32 = _mm_sub_pd(iy3,jy2);
723 dz32 = _mm_sub_pd(iz3,jz2);
724 dx33 = _mm_sub_pd(ix3,jx3);
725 dy33 = _mm_sub_pd(iy3,jy3);
726 dz33 = _mm_sub_pd(iz3,jz3);
728 /* Calculate squared distance and things based on it */
729 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
730 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
731 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
732 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
733 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
734 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
735 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
736 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
737 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
738 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
740 rinv11 = gmx_mm_invsqrt_pd(rsq11);
741 rinv12 = gmx_mm_invsqrt_pd(rsq12);
742 rinv13 = gmx_mm_invsqrt_pd(rsq13);
743 rinv21 = gmx_mm_invsqrt_pd(rsq21);
744 rinv22 = gmx_mm_invsqrt_pd(rsq22);
745 rinv23 = gmx_mm_invsqrt_pd(rsq23);
746 rinv31 = gmx_mm_invsqrt_pd(rsq31);
747 rinv32 = gmx_mm_invsqrt_pd(rsq32);
748 rinv33 = gmx_mm_invsqrt_pd(rsq33);
750 rinvsq00 = gmx_mm_inv_pd(rsq00);
751 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
752 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
753 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
754 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
755 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
756 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
757 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
758 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
759 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
761 fjx0 = _mm_setzero_pd();
762 fjy0 = _mm_setzero_pd();
763 fjz0 = _mm_setzero_pd();
764 fjx1 = _mm_setzero_pd();
765 fjy1 = _mm_setzero_pd();
766 fjz1 = _mm_setzero_pd();
767 fjx2 = _mm_setzero_pd();
768 fjy2 = _mm_setzero_pd();
769 fjz2 = _mm_setzero_pd();
770 fjx3 = _mm_setzero_pd();
771 fjy3 = _mm_setzero_pd();
772 fjz3 = _mm_setzero_pd();
774 /**************************
775 * CALCULATE INTERACTIONS *
776 **************************/
778 if (gmx_mm_any_lt(rsq00,rcutoff2))
781 /* LENNARD-JONES DISPERSION/REPULSION */
783 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
784 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
785 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
786 vvdw = _mm_sub_pd(_mm_mul_pd( _mm_sub_pd(vvdw12 , _mm_mul_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
787 _mm_mul_pd( _mm_sub_pd(vvdw6,_mm_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
788 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
790 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
792 /* Update potential sum for this i atom from the interaction with this j atom. */
793 vvdw = _mm_and_pd(vvdw,cutoff_mask);
794 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
795 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
799 fscal = _mm_and_pd(fscal,cutoff_mask);
801 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
803 /* Calculate temporary vectorial force */
804 tx = _mm_mul_pd(fscal,dx00);
805 ty = _mm_mul_pd(fscal,dy00);
806 tz = _mm_mul_pd(fscal,dz00);
808 /* Update vectorial force */
809 fix0 = _mm_add_pd(fix0,tx);
810 fiy0 = _mm_add_pd(fiy0,ty);
811 fiz0 = _mm_add_pd(fiz0,tz);
813 fjx0 = _mm_add_pd(fjx0,tx);
814 fjy0 = _mm_add_pd(fjy0,ty);
815 fjz0 = _mm_add_pd(fjz0,tz);
819 /**************************
820 * CALCULATE INTERACTIONS *
821 **************************/
823 if (gmx_mm_any_lt(rsq11,rcutoff2))
826 /* REACTION-FIELD ELECTROSTATICS */
827 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_add_pd(rinv11,_mm_mul_pd(krf,rsq11)),crf));
828 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
830 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
832 /* Update potential sum for this i atom from the interaction with this j atom. */
833 velec = _mm_and_pd(velec,cutoff_mask);
834 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
835 velecsum = _mm_add_pd(velecsum,velec);
839 fscal = _mm_and_pd(fscal,cutoff_mask);
841 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
843 /* Calculate temporary vectorial force */
844 tx = _mm_mul_pd(fscal,dx11);
845 ty = _mm_mul_pd(fscal,dy11);
846 tz = _mm_mul_pd(fscal,dz11);
848 /* Update vectorial force */
849 fix1 = _mm_add_pd(fix1,tx);
850 fiy1 = _mm_add_pd(fiy1,ty);
851 fiz1 = _mm_add_pd(fiz1,tz);
853 fjx1 = _mm_add_pd(fjx1,tx);
854 fjy1 = _mm_add_pd(fjy1,ty);
855 fjz1 = _mm_add_pd(fjz1,tz);
859 /**************************
860 * CALCULATE INTERACTIONS *
861 **************************/
863 if (gmx_mm_any_lt(rsq12,rcutoff2))
866 /* REACTION-FIELD ELECTROSTATICS */
867 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_add_pd(rinv12,_mm_mul_pd(krf,rsq12)),crf));
868 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
870 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
872 /* Update potential sum for this i atom from the interaction with this j atom. */
873 velec = _mm_and_pd(velec,cutoff_mask);
874 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
875 velecsum = _mm_add_pd(velecsum,velec);
879 fscal = _mm_and_pd(fscal,cutoff_mask);
881 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
883 /* Calculate temporary vectorial force */
884 tx = _mm_mul_pd(fscal,dx12);
885 ty = _mm_mul_pd(fscal,dy12);
886 tz = _mm_mul_pd(fscal,dz12);
888 /* Update vectorial force */
889 fix1 = _mm_add_pd(fix1,tx);
890 fiy1 = _mm_add_pd(fiy1,ty);
891 fiz1 = _mm_add_pd(fiz1,tz);
893 fjx2 = _mm_add_pd(fjx2,tx);
894 fjy2 = _mm_add_pd(fjy2,ty);
895 fjz2 = _mm_add_pd(fjz2,tz);
899 /**************************
900 * CALCULATE INTERACTIONS *
901 **************************/
903 if (gmx_mm_any_lt(rsq13,rcutoff2))
906 /* REACTION-FIELD ELECTROSTATICS */
907 velec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_add_pd(rinv13,_mm_mul_pd(krf,rsq13)),crf));
908 felec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_mul_pd(rinv13,rinvsq13),krf2));
910 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
912 /* Update potential sum for this i atom from the interaction with this j atom. */
913 velec = _mm_and_pd(velec,cutoff_mask);
914 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
915 velecsum = _mm_add_pd(velecsum,velec);
919 fscal = _mm_and_pd(fscal,cutoff_mask);
921 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
923 /* Calculate temporary vectorial force */
924 tx = _mm_mul_pd(fscal,dx13);
925 ty = _mm_mul_pd(fscal,dy13);
926 tz = _mm_mul_pd(fscal,dz13);
928 /* Update vectorial force */
929 fix1 = _mm_add_pd(fix1,tx);
930 fiy1 = _mm_add_pd(fiy1,ty);
931 fiz1 = _mm_add_pd(fiz1,tz);
933 fjx3 = _mm_add_pd(fjx3,tx);
934 fjy3 = _mm_add_pd(fjy3,ty);
935 fjz3 = _mm_add_pd(fjz3,tz);
939 /**************************
940 * CALCULATE INTERACTIONS *
941 **************************/
943 if (gmx_mm_any_lt(rsq21,rcutoff2))
946 /* REACTION-FIELD ELECTROSTATICS */
947 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_add_pd(rinv21,_mm_mul_pd(krf,rsq21)),crf));
948 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
950 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
952 /* Update potential sum for this i atom from the interaction with this j atom. */
953 velec = _mm_and_pd(velec,cutoff_mask);
954 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
955 velecsum = _mm_add_pd(velecsum,velec);
959 fscal = _mm_and_pd(fscal,cutoff_mask);
961 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
963 /* Calculate temporary vectorial force */
964 tx = _mm_mul_pd(fscal,dx21);
965 ty = _mm_mul_pd(fscal,dy21);
966 tz = _mm_mul_pd(fscal,dz21);
968 /* Update vectorial force */
969 fix2 = _mm_add_pd(fix2,tx);
970 fiy2 = _mm_add_pd(fiy2,ty);
971 fiz2 = _mm_add_pd(fiz2,tz);
973 fjx1 = _mm_add_pd(fjx1,tx);
974 fjy1 = _mm_add_pd(fjy1,ty);
975 fjz1 = _mm_add_pd(fjz1,tz);
979 /**************************
980 * CALCULATE INTERACTIONS *
981 **************************/
983 if (gmx_mm_any_lt(rsq22,rcutoff2))
986 /* REACTION-FIELD ELECTROSTATICS */
987 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_add_pd(rinv22,_mm_mul_pd(krf,rsq22)),crf));
988 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
990 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
992 /* Update potential sum for this i atom from the interaction with this j atom. */
993 velec = _mm_and_pd(velec,cutoff_mask);
994 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
995 velecsum = _mm_add_pd(velecsum,velec);
999 fscal = _mm_and_pd(fscal,cutoff_mask);
1001 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1003 /* Calculate temporary vectorial force */
1004 tx = _mm_mul_pd(fscal,dx22);
1005 ty = _mm_mul_pd(fscal,dy22);
1006 tz = _mm_mul_pd(fscal,dz22);
1008 /* Update vectorial force */
1009 fix2 = _mm_add_pd(fix2,tx);
1010 fiy2 = _mm_add_pd(fiy2,ty);
1011 fiz2 = _mm_add_pd(fiz2,tz);
1013 fjx2 = _mm_add_pd(fjx2,tx);
1014 fjy2 = _mm_add_pd(fjy2,ty);
1015 fjz2 = _mm_add_pd(fjz2,tz);
1019 /**************************
1020 * CALCULATE INTERACTIONS *
1021 **************************/
1023 if (gmx_mm_any_lt(rsq23,rcutoff2))
1026 /* REACTION-FIELD ELECTROSTATICS */
1027 velec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_add_pd(rinv23,_mm_mul_pd(krf,rsq23)),crf));
1028 felec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_mul_pd(rinv23,rinvsq23),krf2));
1030 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
1032 /* Update potential sum for this i atom from the interaction with this j atom. */
1033 velec = _mm_and_pd(velec,cutoff_mask);
1034 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1035 velecsum = _mm_add_pd(velecsum,velec);
1039 fscal = _mm_and_pd(fscal,cutoff_mask);
1041 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1043 /* Calculate temporary vectorial force */
1044 tx = _mm_mul_pd(fscal,dx23);
1045 ty = _mm_mul_pd(fscal,dy23);
1046 tz = _mm_mul_pd(fscal,dz23);
1048 /* Update vectorial force */
1049 fix2 = _mm_add_pd(fix2,tx);
1050 fiy2 = _mm_add_pd(fiy2,ty);
1051 fiz2 = _mm_add_pd(fiz2,tz);
1053 fjx3 = _mm_add_pd(fjx3,tx);
1054 fjy3 = _mm_add_pd(fjy3,ty);
1055 fjz3 = _mm_add_pd(fjz3,tz);
1059 /**************************
1060 * CALCULATE INTERACTIONS *
1061 **************************/
1063 if (gmx_mm_any_lt(rsq31,rcutoff2))
1066 /* REACTION-FIELD ELECTROSTATICS */
1067 velec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_add_pd(rinv31,_mm_mul_pd(krf,rsq31)),crf));
1068 felec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_mul_pd(rinv31,rinvsq31),krf2));
1070 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
1072 /* Update potential sum for this i atom from the interaction with this j atom. */
1073 velec = _mm_and_pd(velec,cutoff_mask);
1074 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1075 velecsum = _mm_add_pd(velecsum,velec);
1079 fscal = _mm_and_pd(fscal,cutoff_mask);
1081 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1083 /* Calculate temporary vectorial force */
1084 tx = _mm_mul_pd(fscal,dx31);
1085 ty = _mm_mul_pd(fscal,dy31);
1086 tz = _mm_mul_pd(fscal,dz31);
1088 /* Update vectorial force */
1089 fix3 = _mm_add_pd(fix3,tx);
1090 fiy3 = _mm_add_pd(fiy3,ty);
1091 fiz3 = _mm_add_pd(fiz3,tz);
1093 fjx1 = _mm_add_pd(fjx1,tx);
1094 fjy1 = _mm_add_pd(fjy1,ty);
1095 fjz1 = _mm_add_pd(fjz1,tz);
1099 /**************************
1100 * CALCULATE INTERACTIONS *
1101 **************************/
1103 if (gmx_mm_any_lt(rsq32,rcutoff2))
1106 /* REACTION-FIELD ELECTROSTATICS */
1107 velec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_add_pd(rinv32,_mm_mul_pd(krf,rsq32)),crf));
1108 felec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_mul_pd(rinv32,rinvsq32),krf2));
1110 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
1112 /* Update potential sum for this i atom from the interaction with this j atom. */
1113 velec = _mm_and_pd(velec,cutoff_mask);
1114 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1115 velecsum = _mm_add_pd(velecsum,velec);
1119 fscal = _mm_and_pd(fscal,cutoff_mask);
1121 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1123 /* Calculate temporary vectorial force */
1124 tx = _mm_mul_pd(fscal,dx32);
1125 ty = _mm_mul_pd(fscal,dy32);
1126 tz = _mm_mul_pd(fscal,dz32);
1128 /* Update vectorial force */
1129 fix3 = _mm_add_pd(fix3,tx);
1130 fiy3 = _mm_add_pd(fiy3,ty);
1131 fiz3 = _mm_add_pd(fiz3,tz);
1133 fjx2 = _mm_add_pd(fjx2,tx);
1134 fjy2 = _mm_add_pd(fjy2,ty);
1135 fjz2 = _mm_add_pd(fjz2,tz);
1139 /**************************
1140 * CALCULATE INTERACTIONS *
1141 **************************/
1143 if (gmx_mm_any_lt(rsq33,rcutoff2))
1146 /* REACTION-FIELD ELECTROSTATICS */
1147 velec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_add_pd(rinv33,_mm_mul_pd(krf,rsq33)),crf));
1148 felec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_mul_pd(rinv33,rinvsq33),krf2));
1150 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
1152 /* Update potential sum for this i atom from the interaction with this j atom. */
1153 velec = _mm_and_pd(velec,cutoff_mask);
1154 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1155 velecsum = _mm_add_pd(velecsum,velec);
1159 fscal = _mm_and_pd(fscal,cutoff_mask);
1161 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1163 /* Calculate temporary vectorial force */
1164 tx = _mm_mul_pd(fscal,dx33);
1165 ty = _mm_mul_pd(fscal,dy33);
1166 tz = _mm_mul_pd(fscal,dz33);
1168 /* Update vectorial force */
1169 fix3 = _mm_add_pd(fix3,tx);
1170 fiy3 = _mm_add_pd(fiy3,ty);
1171 fiz3 = _mm_add_pd(fiz3,tz);
1173 fjx3 = _mm_add_pd(fjx3,tx);
1174 fjy3 = _mm_add_pd(fjy3,ty);
1175 fjz3 = _mm_add_pd(fjz3,tz);
1179 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1181 /* Inner loop uses 368 flops */
1184 /* End of innermost loop */
1186 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1187 f+i_coord_offset,fshift+i_shift_offset);
1190 /* Update potential energies */
1191 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1192 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1194 /* Increment number of inner iterations */
1195 inneriter += j_index_end - j_index_start;
1197 /* Outer loop uses 26 flops */
1200 /* Increment number of outer iterations */
1203 /* Update outer/inner flops */
1205 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*368);
1208 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_F_sse4_1_double
1209 * Electrostatics interaction: ReactionField
1210 * VdW interaction: LennardJones
1211 * Geometry: Water4-Water4
1212 * Calculate force/pot: Force
1215 nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_F_sse4_1_double
1216 (t_nblist * gmx_restrict nlist,
1217 rvec * gmx_restrict xx,
1218 rvec * gmx_restrict ff,
1219 t_forcerec * gmx_restrict fr,
1220 t_mdatoms * gmx_restrict mdatoms,
1221 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1222 t_nrnb * gmx_restrict nrnb)
1224 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1225 * just 0 for non-waters.
1226 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1227 * jnr indices corresponding to data put in the four positions in the SIMD register.
1229 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1230 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1232 int j_coord_offsetA,j_coord_offsetB;
1233 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1234 real rcutoff_scalar;
1235 real *shiftvec,*fshift,*x,*f;
1236 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1238 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1240 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1242 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1244 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1245 int vdwjidx0A,vdwjidx0B;
1246 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1247 int vdwjidx1A,vdwjidx1B;
1248 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1249 int vdwjidx2A,vdwjidx2B;
1250 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1251 int vdwjidx3A,vdwjidx3B;
1252 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1253 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1254 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1255 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1256 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1257 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1258 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1259 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1260 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1261 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1262 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1263 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
1266 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1269 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
1270 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
1271 __m128d dummy_mask,cutoff_mask;
1272 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1273 __m128d one = _mm_set1_pd(1.0);
1274 __m128d two = _mm_set1_pd(2.0);
1280 jindex = nlist->jindex;
1282 shiftidx = nlist->shift;
1284 shiftvec = fr->shift_vec[0];
1285 fshift = fr->fshift[0];
1286 facel = _mm_set1_pd(fr->epsfac);
1287 charge = mdatoms->chargeA;
1288 krf = _mm_set1_pd(fr->ic->k_rf);
1289 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
1290 crf = _mm_set1_pd(fr->ic->c_rf);
1291 nvdwtype = fr->ntype;
1292 vdwparam = fr->nbfp;
1293 vdwtype = mdatoms->typeA;
1295 /* Setup water-specific parameters */
1296 inr = nlist->iinr[0];
1297 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1298 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1299 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
1300 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1302 jq1 = _mm_set1_pd(charge[inr+1]);
1303 jq2 = _mm_set1_pd(charge[inr+2]);
1304 jq3 = _mm_set1_pd(charge[inr+3]);
1305 vdwjidx0A = 2*vdwtype[inr+0];
1306 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1307 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1308 qq11 = _mm_mul_pd(iq1,jq1);
1309 qq12 = _mm_mul_pd(iq1,jq2);
1310 qq13 = _mm_mul_pd(iq1,jq3);
1311 qq21 = _mm_mul_pd(iq2,jq1);
1312 qq22 = _mm_mul_pd(iq2,jq2);
1313 qq23 = _mm_mul_pd(iq2,jq3);
1314 qq31 = _mm_mul_pd(iq3,jq1);
1315 qq32 = _mm_mul_pd(iq3,jq2);
1316 qq33 = _mm_mul_pd(iq3,jq3);
1318 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1319 rcutoff_scalar = fr->rcoulomb;
1320 rcutoff = _mm_set1_pd(rcutoff_scalar);
1321 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
1323 sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
1324 rvdw = _mm_set1_pd(fr->rvdw);
1326 /* Avoid stupid compiler warnings */
1328 j_coord_offsetA = 0;
1329 j_coord_offsetB = 0;
1334 /* Start outer loop over neighborlists */
1335 for(iidx=0; iidx<nri; iidx++)
1337 /* Load shift vector for this list */
1338 i_shift_offset = DIM*shiftidx[iidx];
1340 /* Load limits for loop over neighbors */
1341 j_index_start = jindex[iidx];
1342 j_index_end = jindex[iidx+1];
1344 /* Get outer coordinate index */
1346 i_coord_offset = DIM*inr;
1348 /* Load i particle coords and add shift vector */
1349 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1350 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1352 fix0 = _mm_setzero_pd();
1353 fiy0 = _mm_setzero_pd();
1354 fiz0 = _mm_setzero_pd();
1355 fix1 = _mm_setzero_pd();
1356 fiy1 = _mm_setzero_pd();
1357 fiz1 = _mm_setzero_pd();
1358 fix2 = _mm_setzero_pd();
1359 fiy2 = _mm_setzero_pd();
1360 fiz2 = _mm_setzero_pd();
1361 fix3 = _mm_setzero_pd();
1362 fiy3 = _mm_setzero_pd();
1363 fiz3 = _mm_setzero_pd();
1365 /* Start inner kernel loop */
1366 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1369 /* Get j neighbor index, and coordinate index */
1371 jnrB = jjnr[jidx+1];
1372 j_coord_offsetA = DIM*jnrA;
1373 j_coord_offsetB = DIM*jnrB;
1375 /* load j atom coordinates */
1376 gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1377 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1378 &jy2,&jz2,&jx3,&jy3,&jz3);
1380 /* Calculate displacement vector */
1381 dx00 = _mm_sub_pd(ix0,jx0);
1382 dy00 = _mm_sub_pd(iy0,jy0);
1383 dz00 = _mm_sub_pd(iz0,jz0);
1384 dx11 = _mm_sub_pd(ix1,jx1);
1385 dy11 = _mm_sub_pd(iy1,jy1);
1386 dz11 = _mm_sub_pd(iz1,jz1);
1387 dx12 = _mm_sub_pd(ix1,jx2);
1388 dy12 = _mm_sub_pd(iy1,jy2);
1389 dz12 = _mm_sub_pd(iz1,jz2);
1390 dx13 = _mm_sub_pd(ix1,jx3);
1391 dy13 = _mm_sub_pd(iy1,jy3);
1392 dz13 = _mm_sub_pd(iz1,jz3);
1393 dx21 = _mm_sub_pd(ix2,jx1);
1394 dy21 = _mm_sub_pd(iy2,jy1);
1395 dz21 = _mm_sub_pd(iz2,jz1);
1396 dx22 = _mm_sub_pd(ix2,jx2);
1397 dy22 = _mm_sub_pd(iy2,jy2);
1398 dz22 = _mm_sub_pd(iz2,jz2);
1399 dx23 = _mm_sub_pd(ix2,jx3);
1400 dy23 = _mm_sub_pd(iy2,jy3);
1401 dz23 = _mm_sub_pd(iz2,jz3);
1402 dx31 = _mm_sub_pd(ix3,jx1);
1403 dy31 = _mm_sub_pd(iy3,jy1);
1404 dz31 = _mm_sub_pd(iz3,jz1);
1405 dx32 = _mm_sub_pd(ix3,jx2);
1406 dy32 = _mm_sub_pd(iy3,jy2);
1407 dz32 = _mm_sub_pd(iz3,jz2);
1408 dx33 = _mm_sub_pd(ix3,jx3);
1409 dy33 = _mm_sub_pd(iy3,jy3);
1410 dz33 = _mm_sub_pd(iz3,jz3);
1412 /* Calculate squared distance and things based on it */
1413 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1414 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1415 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1416 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1417 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1418 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1419 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1420 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1421 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1422 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1424 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1425 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1426 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1427 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1428 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1429 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1430 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1431 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1432 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1434 rinvsq00 = gmx_mm_inv_pd(rsq00);
1435 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1436 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1437 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1438 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1439 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1440 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1441 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1442 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1443 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1445 fjx0 = _mm_setzero_pd();
1446 fjy0 = _mm_setzero_pd();
1447 fjz0 = _mm_setzero_pd();
1448 fjx1 = _mm_setzero_pd();
1449 fjy1 = _mm_setzero_pd();
1450 fjz1 = _mm_setzero_pd();
1451 fjx2 = _mm_setzero_pd();
1452 fjy2 = _mm_setzero_pd();
1453 fjz2 = _mm_setzero_pd();
1454 fjx3 = _mm_setzero_pd();
1455 fjy3 = _mm_setzero_pd();
1456 fjz3 = _mm_setzero_pd();
1458 /**************************
1459 * CALCULATE INTERACTIONS *
1460 **************************/
1462 if (gmx_mm_any_lt(rsq00,rcutoff2))
1465 /* LENNARD-JONES DISPERSION/REPULSION */
1467 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1468 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1470 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1474 fscal = _mm_and_pd(fscal,cutoff_mask);
1476 /* Calculate temporary vectorial force */
1477 tx = _mm_mul_pd(fscal,dx00);
1478 ty = _mm_mul_pd(fscal,dy00);
1479 tz = _mm_mul_pd(fscal,dz00);
1481 /* Update vectorial force */
1482 fix0 = _mm_add_pd(fix0,tx);
1483 fiy0 = _mm_add_pd(fiy0,ty);
1484 fiz0 = _mm_add_pd(fiz0,tz);
1486 fjx0 = _mm_add_pd(fjx0,tx);
1487 fjy0 = _mm_add_pd(fjy0,ty);
1488 fjz0 = _mm_add_pd(fjz0,tz);
1492 /**************************
1493 * CALCULATE INTERACTIONS *
1494 **************************/
1496 if (gmx_mm_any_lt(rsq11,rcutoff2))
1499 /* REACTION-FIELD ELECTROSTATICS */
1500 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
1502 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
1506 fscal = _mm_and_pd(fscal,cutoff_mask);
1508 /* Calculate temporary vectorial force */
1509 tx = _mm_mul_pd(fscal,dx11);
1510 ty = _mm_mul_pd(fscal,dy11);
1511 tz = _mm_mul_pd(fscal,dz11);
1513 /* Update vectorial force */
1514 fix1 = _mm_add_pd(fix1,tx);
1515 fiy1 = _mm_add_pd(fiy1,ty);
1516 fiz1 = _mm_add_pd(fiz1,tz);
1518 fjx1 = _mm_add_pd(fjx1,tx);
1519 fjy1 = _mm_add_pd(fjy1,ty);
1520 fjz1 = _mm_add_pd(fjz1,tz);
1524 /**************************
1525 * CALCULATE INTERACTIONS *
1526 **************************/
1528 if (gmx_mm_any_lt(rsq12,rcutoff2))
1531 /* REACTION-FIELD ELECTROSTATICS */
1532 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
1534 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
1538 fscal = _mm_and_pd(fscal,cutoff_mask);
1540 /* Calculate temporary vectorial force */
1541 tx = _mm_mul_pd(fscal,dx12);
1542 ty = _mm_mul_pd(fscal,dy12);
1543 tz = _mm_mul_pd(fscal,dz12);
1545 /* Update vectorial force */
1546 fix1 = _mm_add_pd(fix1,tx);
1547 fiy1 = _mm_add_pd(fiy1,ty);
1548 fiz1 = _mm_add_pd(fiz1,tz);
1550 fjx2 = _mm_add_pd(fjx2,tx);
1551 fjy2 = _mm_add_pd(fjy2,ty);
1552 fjz2 = _mm_add_pd(fjz2,tz);
1556 /**************************
1557 * CALCULATE INTERACTIONS *
1558 **************************/
1560 if (gmx_mm_any_lt(rsq13,rcutoff2))
1563 /* REACTION-FIELD ELECTROSTATICS */
1564 felec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_mul_pd(rinv13,rinvsq13),krf2));
1566 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
1570 fscal = _mm_and_pd(fscal,cutoff_mask);
1572 /* Calculate temporary vectorial force */
1573 tx = _mm_mul_pd(fscal,dx13);
1574 ty = _mm_mul_pd(fscal,dy13);
1575 tz = _mm_mul_pd(fscal,dz13);
1577 /* Update vectorial force */
1578 fix1 = _mm_add_pd(fix1,tx);
1579 fiy1 = _mm_add_pd(fiy1,ty);
1580 fiz1 = _mm_add_pd(fiz1,tz);
1582 fjx3 = _mm_add_pd(fjx3,tx);
1583 fjy3 = _mm_add_pd(fjy3,ty);
1584 fjz3 = _mm_add_pd(fjz3,tz);
1588 /**************************
1589 * CALCULATE INTERACTIONS *
1590 **************************/
1592 if (gmx_mm_any_lt(rsq21,rcutoff2))
1595 /* REACTION-FIELD ELECTROSTATICS */
1596 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
1598 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
1602 fscal = _mm_and_pd(fscal,cutoff_mask);
1604 /* Calculate temporary vectorial force */
1605 tx = _mm_mul_pd(fscal,dx21);
1606 ty = _mm_mul_pd(fscal,dy21);
1607 tz = _mm_mul_pd(fscal,dz21);
1609 /* Update vectorial force */
1610 fix2 = _mm_add_pd(fix2,tx);
1611 fiy2 = _mm_add_pd(fiy2,ty);
1612 fiz2 = _mm_add_pd(fiz2,tz);
1614 fjx1 = _mm_add_pd(fjx1,tx);
1615 fjy1 = _mm_add_pd(fjy1,ty);
1616 fjz1 = _mm_add_pd(fjz1,tz);
1620 /**************************
1621 * CALCULATE INTERACTIONS *
1622 **************************/
1624 if (gmx_mm_any_lt(rsq22,rcutoff2))
1627 /* REACTION-FIELD ELECTROSTATICS */
1628 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
1630 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1634 fscal = _mm_and_pd(fscal,cutoff_mask);
1636 /* Calculate temporary vectorial force */
1637 tx = _mm_mul_pd(fscal,dx22);
1638 ty = _mm_mul_pd(fscal,dy22);
1639 tz = _mm_mul_pd(fscal,dz22);
1641 /* Update vectorial force */
1642 fix2 = _mm_add_pd(fix2,tx);
1643 fiy2 = _mm_add_pd(fiy2,ty);
1644 fiz2 = _mm_add_pd(fiz2,tz);
1646 fjx2 = _mm_add_pd(fjx2,tx);
1647 fjy2 = _mm_add_pd(fjy2,ty);
1648 fjz2 = _mm_add_pd(fjz2,tz);
1652 /**************************
1653 * CALCULATE INTERACTIONS *
1654 **************************/
1656 if (gmx_mm_any_lt(rsq23,rcutoff2))
1659 /* REACTION-FIELD ELECTROSTATICS */
1660 felec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_mul_pd(rinv23,rinvsq23),krf2));
1662 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
1666 fscal = _mm_and_pd(fscal,cutoff_mask);
1668 /* Calculate temporary vectorial force */
1669 tx = _mm_mul_pd(fscal,dx23);
1670 ty = _mm_mul_pd(fscal,dy23);
1671 tz = _mm_mul_pd(fscal,dz23);
1673 /* Update vectorial force */
1674 fix2 = _mm_add_pd(fix2,tx);
1675 fiy2 = _mm_add_pd(fiy2,ty);
1676 fiz2 = _mm_add_pd(fiz2,tz);
1678 fjx3 = _mm_add_pd(fjx3,tx);
1679 fjy3 = _mm_add_pd(fjy3,ty);
1680 fjz3 = _mm_add_pd(fjz3,tz);
1684 /**************************
1685 * CALCULATE INTERACTIONS *
1686 **************************/
1688 if (gmx_mm_any_lt(rsq31,rcutoff2))
1691 /* REACTION-FIELD ELECTROSTATICS */
1692 felec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_mul_pd(rinv31,rinvsq31),krf2));
1694 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
1698 fscal = _mm_and_pd(fscal,cutoff_mask);
1700 /* Calculate temporary vectorial force */
1701 tx = _mm_mul_pd(fscal,dx31);
1702 ty = _mm_mul_pd(fscal,dy31);
1703 tz = _mm_mul_pd(fscal,dz31);
1705 /* Update vectorial force */
1706 fix3 = _mm_add_pd(fix3,tx);
1707 fiy3 = _mm_add_pd(fiy3,ty);
1708 fiz3 = _mm_add_pd(fiz3,tz);
1710 fjx1 = _mm_add_pd(fjx1,tx);
1711 fjy1 = _mm_add_pd(fjy1,ty);
1712 fjz1 = _mm_add_pd(fjz1,tz);
1716 /**************************
1717 * CALCULATE INTERACTIONS *
1718 **************************/
1720 if (gmx_mm_any_lt(rsq32,rcutoff2))
1723 /* REACTION-FIELD ELECTROSTATICS */
1724 felec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_mul_pd(rinv32,rinvsq32),krf2));
1726 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
1730 fscal = _mm_and_pd(fscal,cutoff_mask);
1732 /* Calculate temporary vectorial force */
1733 tx = _mm_mul_pd(fscal,dx32);
1734 ty = _mm_mul_pd(fscal,dy32);
1735 tz = _mm_mul_pd(fscal,dz32);
1737 /* Update vectorial force */
1738 fix3 = _mm_add_pd(fix3,tx);
1739 fiy3 = _mm_add_pd(fiy3,ty);
1740 fiz3 = _mm_add_pd(fiz3,tz);
1742 fjx2 = _mm_add_pd(fjx2,tx);
1743 fjy2 = _mm_add_pd(fjy2,ty);
1744 fjz2 = _mm_add_pd(fjz2,tz);
1748 /**************************
1749 * CALCULATE INTERACTIONS *
1750 **************************/
1752 if (gmx_mm_any_lt(rsq33,rcutoff2))
1755 /* REACTION-FIELD ELECTROSTATICS */
1756 felec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_mul_pd(rinv33,rinvsq33),krf2));
1758 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
1762 fscal = _mm_and_pd(fscal,cutoff_mask);
1764 /* Calculate temporary vectorial force */
1765 tx = _mm_mul_pd(fscal,dx33);
1766 ty = _mm_mul_pd(fscal,dy33);
1767 tz = _mm_mul_pd(fscal,dz33);
1769 /* Update vectorial force */
1770 fix3 = _mm_add_pd(fix3,tx);
1771 fiy3 = _mm_add_pd(fiy3,ty);
1772 fiz3 = _mm_add_pd(fiz3,tz);
1774 fjx3 = _mm_add_pd(fjx3,tx);
1775 fjy3 = _mm_add_pd(fjy3,ty);
1776 fjz3 = _mm_add_pd(fjz3,tz);
1780 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);
1782 /* Inner loop uses 303 flops */
1785 if(jidx<j_index_end)
1789 j_coord_offsetA = DIM*jnrA;
1791 /* load j atom coordinates */
1792 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1793 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1794 &jy2,&jz2,&jx3,&jy3,&jz3);
1796 /* Calculate displacement vector */
1797 dx00 = _mm_sub_pd(ix0,jx0);
1798 dy00 = _mm_sub_pd(iy0,jy0);
1799 dz00 = _mm_sub_pd(iz0,jz0);
1800 dx11 = _mm_sub_pd(ix1,jx1);
1801 dy11 = _mm_sub_pd(iy1,jy1);
1802 dz11 = _mm_sub_pd(iz1,jz1);
1803 dx12 = _mm_sub_pd(ix1,jx2);
1804 dy12 = _mm_sub_pd(iy1,jy2);
1805 dz12 = _mm_sub_pd(iz1,jz2);
1806 dx13 = _mm_sub_pd(ix1,jx3);
1807 dy13 = _mm_sub_pd(iy1,jy3);
1808 dz13 = _mm_sub_pd(iz1,jz3);
1809 dx21 = _mm_sub_pd(ix2,jx1);
1810 dy21 = _mm_sub_pd(iy2,jy1);
1811 dz21 = _mm_sub_pd(iz2,jz1);
1812 dx22 = _mm_sub_pd(ix2,jx2);
1813 dy22 = _mm_sub_pd(iy2,jy2);
1814 dz22 = _mm_sub_pd(iz2,jz2);
1815 dx23 = _mm_sub_pd(ix2,jx3);
1816 dy23 = _mm_sub_pd(iy2,jy3);
1817 dz23 = _mm_sub_pd(iz2,jz3);
1818 dx31 = _mm_sub_pd(ix3,jx1);
1819 dy31 = _mm_sub_pd(iy3,jy1);
1820 dz31 = _mm_sub_pd(iz3,jz1);
1821 dx32 = _mm_sub_pd(ix3,jx2);
1822 dy32 = _mm_sub_pd(iy3,jy2);
1823 dz32 = _mm_sub_pd(iz3,jz2);
1824 dx33 = _mm_sub_pd(ix3,jx3);
1825 dy33 = _mm_sub_pd(iy3,jy3);
1826 dz33 = _mm_sub_pd(iz3,jz3);
1828 /* Calculate squared distance and things based on it */
1829 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1830 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1831 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1832 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1833 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1834 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1835 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1836 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1837 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1838 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1840 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1841 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1842 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1843 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1844 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1845 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1846 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1847 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1848 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1850 rinvsq00 = gmx_mm_inv_pd(rsq00);
1851 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1852 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1853 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1854 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1855 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1856 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1857 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1858 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1859 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1861 fjx0 = _mm_setzero_pd();
1862 fjy0 = _mm_setzero_pd();
1863 fjz0 = _mm_setzero_pd();
1864 fjx1 = _mm_setzero_pd();
1865 fjy1 = _mm_setzero_pd();
1866 fjz1 = _mm_setzero_pd();
1867 fjx2 = _mm_setzero_pd();
1868 fjy2 = _mm_setzero_pd();
1869 fjz2 = _mm_setzero_pd();
1870 fjx3 = _mm_setzero_pd();
1871 fjy3 = _mm_setzero_pd();
1872 fjz3 = _mm_setzero_pd();
1874 /**************************
1875 * CALCULATE INTERACTIONS *
1876 **************************/
1878 if (gmx_mm_any_lt(rsq00,rcutoff2))
1881 /* LENNARD-JONES DISPERSION/REPULSION */
1883 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1884 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1886 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1890 fscal = _mm_and_pd(fscal,cutoff_mask);
1892 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1894 /* Calculate temporary vectorial force */
1895 tx = _mm_mul_pd(fscal,dx00);
1896 ty = _mm_mul_pd(fscal,dy00);
1897 tz = _mm_mul_pd(fscal,dz00);
1899 /* Update vectorial force */
1900 fix0 = _mm_add_pd(fix0,tx);
1901 fiy0 = _mm_add_pd(fiy0,ty);
1902 fiz0 = _mm_add_pd(fiz0,tz);
1904 fjx0 = _mm_add_pd(fjx0,tx);
1905 fjy0 = _mm_add_pd(fjy0,ty);
1906 fjz0 = _mm_add_pd(fjz0,tz);
1910 /**************************
1911 * CALCULATE INTERACTIONS *
1912 **************************/
1914 if (gmx_mm_any_lt(rsq11,rcutoff2))
1917 /* REACTION-FIELD ELECTROSTATICS */
1918 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
1920 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
1924 fscal = _mm_and_pd(fscal,cutoff_mask);
1926 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1928 /* Calculate temporary vectorial force */
1929 tx = _mm_mul_pd(fscal,dx11);
1930 ty = _mm_mul_pd(fscal,dy11);
1931 tz = _mm_mul_pd(fscal,dz11);
1933 /* Update vectorial force */
1934 fix1 = _mm_add_pd(fix1,tx);
1935 fiy1 = _mm_add_pd(fiy1,ty);
1936 fiz1 = _mm_add_pd(fiz1,tz);
1938 fjx1 = _mm_add_pd(fjx1,tx);
1939 fjy1 = _mm_add_pd(fjy1,ty);
1940 fjz1 = _mm_add_pd(fjz1,tz);
1944 /**************************
1945 * CALCULATE INTERACTIONS *
1946 **************************/
1948 if (gmx_mm_any_lt(rsq12,rcutoff2))
1951 /* REACTION-FIELD ELECTROSTATICS */
1952 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
1954 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
1958 fscal = _mm_and_pd(fscal,cutoff_mask);
1960 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1962 /* Calculate temporary vectorial force */
1963 tx = _mm_mul_pd(fscal,dx12);
1964 ty = _mm_mul_pd(fscal,dy12);
1965 tz = _mm_mul_pd(fscal,dz12);
1967 /* Update vectorial force */
1968 fix1 = _mm_add_pd(fix1,tx);
1969 fiy1 = _mm_add_pd(fiy1,ty);
1970 fiz1 = _mm_add_pd(fiz1,tz);
1972 fjx2 = _mm_add_pd(fjx2,tx);
1973 fjy2 = _mm_add_pd(fjy2,ty);
1974 fjz2 = _mm_add_pd(fjz2,tz);
1978 /**************************
1979 * CALCULATE INTERACTIONS *
1980 **************************/
1982 if (gmx_mm_any_lt(rsq13,rcutoff2))
1985 /* REACTION-FIELD ELECTROSTATICS */
1986 felec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_mul_pd(rinv13,rinvsq13),krf2));
1988 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
1992 fscal = _mm_and_pd(fscal,cutoff_mask);
1994 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1996 /* Calculate temporary vectorial force */
1997 tx = _mm_mul_pd(fscal,dx13);
1998 ty = _mm_mul_pd(fscal,dy13);
1999 tz = _mm_mul_pd(fscal,dz13);
2001 /* Update vectorial force */
2002 fix1 = _mm_add_pd(fix1,tx);
2003 fiy1 = _mm_add_pd(fiy1,ty);
2004 fiz1 = _mm_add_pd(fiz1,tz);
2006 fjx3 = _mm_add_pd(fjx3,tx);
2007 fjy3 = _mm_add_pd(fjy3,ty);
2008 fjz3 = _mm_add_pd(fjz3,tz);
2012 /**************************
2013 * CALCULATE INTERACTIONS *
2014 **************************/
2016 if (gmx_mm_any_lt(rsq21,rcutoff2))
2019 /* REACTION-FIELD ELECTROSTATICS */
2020 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
2022 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
2026 fscal = _mm_and_pd(fscal,cutoff_mask);
2028 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2030 /* Calculate temporary vectorial force */
2031 tx = _mm_mul_pd(fscal,dx21);
2032 ty = _mm_mul_pd(fscal,dy21);
2033 tz = _mm_mul_pd(fscal,dz21);
2035 /* Update vectorial force */
2036 fix2 = _mm_add_pd(fix2,tx);
2037 fiy2 = _mm_add_pd(fiy2,ty);
2038 fiz2 = _mm_add_pd(fiz2,tz);
2040 fjx1 = _mm_add_pd(fjx1,tx);
2041 fjy1 = _mm_add_pd(fjy1,ty);
2042 fjz1 = _mm_add_pd(fjz1,tz);
2046 /**************************
2047 * CALCULATE INTERACTIONS *
2048 **************************/
2050 if (gmx_mm_any_lt(rsq22,rcutoff2))
2053 /* REACTION-FIELD ELECTROSTATICS */
2054 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
2056 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
2060 fscal = _mm_and_pd(fscal,cutoff_mask);
2062 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2064 /* Calculate temporary vectorial force */
2065 tx = _mm_mul_pd(fscal,dx22);
2066 ty = _mm_mul_pd(fscal,dy22);
2067 tz = _mm_mul_pd(fscal,dz22);
2069 /* Update vectorial force */
2070 fix2 = _mm_add_pd(fix2,tx);
2071 fiy2 = _mm_add_pd(fiy2,ty);
2072 fiz2 = _mm_add_pd(fiz2,tz);
2074 fjx2 = _mm_add_pd(fjx2,tx);
2075 fjy2 = _mm_add_pd(fjy2,ty);
2076 fjz2 = _mm_add_pd(fjz2,tz);
2080 /**************************
2081 * CALCULATE INTERACTIONS *
2082 **************************/
2084 if (gmx_mm_any_lt(rsq23,rcutoff2))
2087 /* REACTION-FIELD ELECTROSTATICS */
2088 felec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_mul_pd(rinv23,rinvsq23),krf2));
2090 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
2094 fscal = _mm_and_pd(fscal,cutoff_mask);
2096 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2098 /* Calculate temporary vectorial force */
2099 tx = _mm_mul_pd(fscal,dx23);
2100 ty = _mm_mul_pd(fscal,dy23);
2101 tz = _mm_mul_pd(fscal,dz23);
2103 /* Update vectorial force */
2104 fix2 = _mm_add_pd(fix2,tx);
2105 fiy2 = _mm_add_pd(fiy2,ty);
2106 fiz2 = _mm_add_pd(fiz2,tz);
2108 fjx3 = _mm_add_pd(fjx3,tx);
2109 fjy3 = _mm_add_pd(fjy3,ty);
2110 fjz3 = _mm_add_pd(fjz3,tz);
2114 /**************************
2115 * CALCULATE INTERACTIONS *
2116 **************************/
2118 if (gmx_mm_any_lt(rsq31,rcutoff2))
2121 /* REACTION-FIELD ELECTROSTATICS */
2122 felec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_mul_pd(rinv31,rinvsq31),krf2));
2124 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
2128 fscal = _mm_and_pd(fscal,cutoff_mask);
2130 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2132 /* Calculate temporary vectorial force */
2133 tx = _mm_mul_pd(fscal,dx31);
2134 ty = _mm_mul_pd(fscal,dy31);
2135 tz = _mm_mul_pd(fscal,dz31);
2137 /* Update vectorial force */
2138 fix3 = _mm_add_pd(fix3,tx);
2139 fiy3 = _mm_add_pd(fiy3,ty);
2140 fiz3 = _mm_add_pd(fiz3,tz);
2142 fjx1 = _mm_add_pd(fjx1,tx);
2143 fjy1 = _mm_add_pd(fjy1,ty);
2144 fjz1 = _mm_add_pd(fjz1,tz);
2148 /**************************
2149 * CALCULATE INTERACTIONS *
2150 **************************/
2152 if (gmx_mm_any_lt(rsq32,rcutoff2))
2155 /* REACTION-FIELD ELECTROSTATICS */
2156 felec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_mul_pd(rinv32,rinvsq32),krf2));
2158 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
2162 fscal = _mm_and_pd(fscal,cutoff_mask);
2164 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2166 /* Calculate temporary vectorial force */
2167 tx = _mm_mul_pd(fscal,dx32);
2168 ty = _mm_mul_pd(fscal,dy32);
2169 tz = _mm_mul_pd(fscal,dz32);
2171 /* Update vectorial force */
2172 fix3 = _mm_add_pd(fix3,tx);
2173 fiy3 = _mm_add_pd(fiy3,ty);
2174 fiz3 = _mm_add_pd(fiz3,tz);
2176 fjx2 = _mm_add_pd(fjx2,tx);
2177 fjy2 = _mm_add_pd(fjy2,ty);
2178 fjz2 = _mm_add_pd(fjz2,tz);
2182 /**************************
2183 * CALCULATE INTERACTIONS *
2184 **************************/
2186 if (gmx_mm_any_lt(rsq33,rcutoff2))
2189 /* REACTION-FIELD ELECTROSTATICS */
2190 felec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_mul_pd(rinv33,rinvsq33),krf2));
2192 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
2196 fscal = _mm_and_pd(fscal,cutoff_mask);
2198 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2200 /* Calculate temporary vectorial force */
2201 tx = _mm_mul_pd(fscal,dx33);
2202 ty = _mm_mul_pd(fscal,dy33);
2203 tz = _mm_mul_pd(fscal,dz33);
2205 /* Update vectorial force */
2206 fix3 = _mm_add_pd(fix3,tx);
2207 fiy3 = _mm_add_pd(fiy3,ty);
2208 fiz3 = _mm_add_pd(fiz3,tz);
2210 fjx3 = _mm_add_pd(fjx3,tx);
2211 fjy3 = _mm_add_pd(fjy3,ty);
2212 fjz3 = _mm_add_pd(fjz3,tz);
2216 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2218 /* Inner loop uses 303 flops */
2221 /* End of innermost loop */
2223 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2224 f+i_coord_offset,fshift+i_shift_offset);
2226 /* Increment number of inner iterations */
2227 inneriter += j_index_end - j_index_start;
2229 /* Outer loop uses 24 flops */
2232 /* Increment number of outer iterations */
2235 /* Update outer/inner flops */
2237 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*303);