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36 * Note: this file was generated by the GROMACS avx_128_fma_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
49 #include "gromacs/simd/math_x86_avx_128_fma_double.h"
50 #include "kernelutil_x86_avx_128_fma_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_VF_avx_128_fma_double
54 * Electrostatics interaction: ReactionField
55 * VdW interaction: LennardJones
56 * Geometry: Water4-Water4
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_VF_avx_128_fma_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 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
164 rcutoff_scalar = fr->rcoulomb;
165 rcutoff = _mm_set1_pd(rcutoff_scalar);
166 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
168 sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
169 rvdw = _mm_set1_pd(fr->rvdw);
171 /* Avoid stupid compiler warnings */
179 /* Start outer loop over neighborlists */
180 for(iidx=0; iidx<nri; iidx++)
182 /* Load shift vector for this list */
183 i_shift_offset = DIM*shiftidx[iidx];
185 /* Load limits for loop over neighbors */
186 j_index_start = jindex[iidx];
187 j_index_end = jindex[iidx+1];
189 /* Get outer coordinate index */
191 i_coord_offset = DIM*inr;
193 /* Load i particle coords and add shift vector */
194 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
195 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
197 fix0 = _mm_setzero_pd();
198 fiy0 = _mm_setzero_pd();
199 fiz0 = _mm_setzero_pd();
200 fix1 = _mm_setzero_pd();
201 fiy1 = _mm_setzero_pd();
202 fiz1 = _mm_setzero_pd();
203 fix2 = _mm_setzero_pd();
204 fiy2 = _mm_setzero_pd();
205 fiz2 = _mm_setzero_pd();
206 fix3 = _mm_setzero_pd();
207 fiy3 = _mm_setzero_pd();
208 fiz3 = _mm_setzero_pd();
210 /* Reset potential sums */
211 velecsum = _mm_setzero_pd();
212 vvdwsum = _mm_setzero_pd();
214 /* Start inner kernel loop */
215 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
218 /* Get j neighbor index, and coordinate index */
221 j_coord_offsetA = DIM*jnrA;
222 j_coord_offsetB = DIM*jnrB;
224 /* load j atom coordinates */
225 gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
226 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
227 &jy2,&jz2,&jx3,&jy3,&jz3);
229 /* Calculate displacement vector */
230 dx00 = _mm_sub_pd(ix0,jx0);
231 dy00 = _mm_sub_pd(iy0,jy0);
232 dz00 = _mm_sub_pd(iz0,jz0);
233 dx11 = _mm_sub_pd(ix1,jx1);
234 dy11 = _mm_sub_pd(iy1,jy1);
235 dz11 = _mm_sub_pd(iz1,jz1);
236 dx12 = _mm_sub_pd(ix1,jx2);
237 dy12 = _mm_sub_pd(iy1,jy2);
238 dz12 = _mm_sub_pd(iz1,jz2);
239 dx13 = _mm_sub_pd(ix1,jx3);
240 dy13 = _mm_sub_pd(iy1,jy3);
241 dz13 = _mm_sub_pd(iz1,jz3);
242 dx21 = _mm_sub_pd(ix2,jx1);
243 dy21 = _mm_sub_pd(iy2,jy1);
244 dz21 = _mm_sub_pd(iz2,jz1);
245 dx22 = _mm_sub_pd(ix2,jx2);
246 dy22 = _mm_sub_pd(iy2,jy2);
247 dz22 = _mm_sub_pd(iz2,jz2);
248 dx23 = _mm_sub_pd(ix2,jx3);
249 dy23 = _mm_sub_pd(iy2,jy3);
250 dz23 = _mm_sub_pd(iz2,jz3);
251 dx31 = _mm_sub_pd(ix3,jx1);
252 dy31 = _mm_sub_pd(iy3,jy1);
253 dz31 = _mm_sub_pd(iz3,jz1);
254 dx32 = _mm_sub_pd(ix3,jx2);
255 dy32 = _mm_sub_pd(iy3,jy2);
256 dz32 = _mm_sub_pd(iz3,jz2);
257 dx33 = _mm_sub_pd(ix3,jx3);
258 dy33 = _mm_sub_pd(iy3,jy3);
259 dz33 = _mm_sub_pd(iz3,jz3);
261 /* Calculate squared distance and things based on it */
262 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
263 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
264 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
265 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
266 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
267 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
268 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
269 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
270 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
271 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
273 rinv11 = gmx_mm_invsqrt_pd(rsq11);
274 rinv12 = gmx_mm_invsqrt_pd(rsq12);
275 rinv13 = gmx_mm_invsqrt_pd(rsq13);
276 rinv21 = gmx_mm_invsqrt_pd(rsq21);
277 rinv22 = gmx_mm_invsqrt_pd(rsq22);
278 rinv23 = gmx_mm_invsqrt_pd(rsq23);
279 rinv31 = gmx_mm_invsqrt_pd(rsq31);
280 rinv32 = gmx_mm_invsqrt_pd(rsq32);
281 rinv33 = gmx_mm_invsqrt_pd(rsq33);
283 rinvsq00 = gmx_mm_inv_pd(rsq00);
284 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
285 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
286 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
287 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
288 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
289 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
290 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
291 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
292 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
294 fjx0 = _mm_setzero_pd();
295 fjy0 = _mm_setzero_pd();
296 fjz0 = _mm_setzero_pd();
297 fjx1 = _mm_setzero_pd();
298 fjy1 = _mm_setzero_pd();
299 fjz1 = _mm_setzero_pd();
300 fjx2 = _mm_setzero_pd();
301 fjy2 = _mm_setzero_pd();
302 fjz2 = _mm_setzero_pd();
303 fjx3 = _mm_setzero_pd();
304 fjy3 = _mm_setzero_pd();
305 fjz3 = _mm_setzero_pd();
307 /**************************
308 * CALCULATE INTERACTIONS *
309 **************************/
311 if (gmx_mm_any_lt(rsq00,rcutoff2))
314 /* LENNARD-JONES DISPERSION/REPULSION */
316 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
317 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
318 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
319 vvdw = _mm_msub_pd(_mm_nmacc_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
320 _mm_mul_pd(_mm_nmacc_pd( c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
321 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
323 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
325 /* Update potential sum for this i atom from the interaction with this j atom. */
326 vvdw = _mm_and_pd(vvdw,cutoff_mask);
327 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
331 fscal = _mm_and_pd(fscal,cutoff_mask);
333 /* Update vectorial force */
334 fix0 = _mm_macc_pd(dx00,fscal,fix0);
335 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
336 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
338 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
339 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
340 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
344 /**************************
345 * CALCULATE INTERACTIONS *
346 **************************/
348 if (gmx_mm_any_lt(rsq11,rcutoff2))
351 /* REACTION-FIELD ELECTROSTATICS */
352 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_macc_pd(krf,rsq11,rinv11),crf));
353 felec = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
355 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
357 /* Update potential sum for this i atom from the interaction with this j atom. */
358 velec = _mm_and_pd(velec,cutoff_mask);
359 velecsum = _mm_add_pd(velecsum,velec);
363 fscal = _mm_and_pd(fscal,cutoff_mask);
365 /* Update vectorial force */
366 fix1 = _mm_macc_pd(dx11,fscal,fix1);
367 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
368 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
370 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
371 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
372 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
376 /**************************
377 * CALCULATE INTERACTIONS *
378 **************************/
380 if (gmx_mm_any_lt(rsq12,rcutoff2))
383 /* REACTION-FIELD ELECTROSTATICS */
384 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_macc_pd(krf,rsq12,rinv12),crf));
385 felec = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
387 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
389 /* Update potential sum for this i atom from the interaction with this j atom. */
390 velec = _mm_and_pd(velec,cutoff_mask);
391 velecsum = _mm_add_pd(velecsum,velec);
395 fscal = _mm_and_pd(fscal,cutoff_mask);
397 /* Update vectorial force */
398 fix1 = _mm_macc_pd(dx12,fscal,fix1);
399 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
400 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
402 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
403 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
404 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
408 /**************************
409 * CALCULATE INTERACTIONS *
410 **************************/
412 if (gmx_mm_any_lt(rsq13,rcutoff2))
415 /* REACTION-FIELD ELECTROSTATICS */
416 velec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_macc_pd(krf,rsq13,rinv13),crf));
417 felec = _mm_mul_pd(qq13,_mm_msub_pd(rinv13,rinvsq13,krf2));
419 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
421 /* Update potential sum for this i atom from the interaction with this j atom. */
422 velec = _mm_and_pd(velec,cutoff_mask);
423 velecsum = _mm_add_pd(velecsum,velec);
427 fscal = _mm_and_pd(fscal,cutoff_mask);
429 /* Update vectorial force */
430 fix1 = _mm_macc_pd(dx13,fscal,fix1);
431 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
432 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
434 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
435 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
436 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
440 /**************************
441 * CALCULATE INTERACTIONS *
442 **************************/
444 if (gmx_mm_any_lt(rsq21,rcutoff2))
447 /* REACTION-FIELD ELECTROSTATICS */
448 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_macc_pd(krf,rsq21,rinv21),crf));
449 felec = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
451 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
453 /* Update potential sum for this i atom from the interaction with this j atom. */
454 velec = _mm_and_pd(velec,cutoff_mask);
455 velecsum = _mm_add_pd(velecsum,velec);
459 fscal = _mm_and_pd(fscal,cutoff_mask);
461 /* Update vectorial force */
462 fix2 = _mm_macc_pd(dx21,fscal,fix2);
463 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
464 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
466 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
467 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
468 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
472 /**************************
473 * CALCULATE INTERACTIONS *
474 **************************/
476 if (gmx_mm_any_lt(rsq22,rcutoff2))
479 /* REACTION-FIELD ELECTROSTATICS */
480 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_macc_pd(krf,rsq22,rinv22),crf));
481 felec = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
483 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
485 /* Update potential sum for this i atom from the interaction with this j atom. */
486 velec = _mm_and_pd(velec,cutoff_mask);
487 velecsum = _mm_add_pd(velecsum,velec);
491 fscal = _mm_and_pd(fscal,cutoff_mask);
493 /* Update vectorial force */
494 fix2 = _mm_macc_pd(dx22,fscal,fix2);
495 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
496 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
498 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
499 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
500 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
504 /**************************
505 * CALCULATE INTERACTIONS *
506 **************************/
508 if (gmx_mm_any_lt(rsq23,rcutoff2))
511 /* REACTION-FIELD ELECTROSTATICS */
512 velec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_macc_pd(krf,rsq23,rinv23),crf));
513 felec = _mm_mul_pd(qq23,_mm_msub_pd(rinv23,rinvsq23,krf2));
515 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
517 /* Update potential sum for this i atom from the interaction with this j atom. */
518 velec = _mm_and_pd(velec,cutoff_mask);
519 velecsum = _mm_add_pd(velecsum,velec);
523 fscal = _mm_and_pd(fscal,cutoff_mask);
525 /* Update vectorial force */
526 fix2 = _mm_macc_pd(dx23,fscal,fix2);
527 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
528 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
530 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
531 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
532 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
536 /**************************
537 * CALCULATE INTERACTIONS *
538 **************************/
540 if (gmx_mm_any_lt(rsq31,rcutoff2))
543 /* REACTION-FIELD ELECTROSTATICS */
544 velec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_macc_pd(krf,rsq31,rinv31),crf));
545 felec = _mm_mul_pd(qq31,_mm_msub_pd(rinv31,rinvsq31,krf2));
547 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
549 /* Update potential sum for this i atom from the interaction with this j atom. */
550 velec = _mm_and_pd(velec,cutoff_mask);
551 velecsum = _mm_add_pd(velecsum,velec);
555 fscal = _mm_and_pd(fscal,cutoff_mask);
557 /* Update vectorial force */
558 fix3 = _mm_macc_pd(dx31,fscal,fix3);
559 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
560 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
562 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
563 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
564 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
568 /**************************
569 * CALCULATE INTERACTIONS *
570 **************************/
572 if (gmx_mm_any_lt(rsq32,rcutoff2))
575 /* REACTION-FIELD ELECTROSTATICS */
576 velec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_macc_pd(krf,rsq32,rinv32),crf));
577 felec = _mm_mul_pd(qq32,_mm_msub_pd(rinv32,rinvsq32,krf2));
579 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
581 /* Update potential sum for this i atom from the interaction with this j atom. */
582 velec = _mm_and_pd(velec,cutoff_mask);
583 velecsum = _mm_add_pd(velecsum,velec);
587 fscal = _mm_and_pd(fscal,cutoff_mask);
589 /* Update vectorial force */
590 fix3 = _mm_macc_pd(dx32,fscal,fix3);
591 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
592 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
594 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
595 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
596 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
600 /**************************
601 * CALCULATE INTERACTIONS *
602 **************************/
604 if (gmx_mm_any_lt(rsq33,rcutoff2))
607 /* REACTION-FIELD ELECTROSTATICS */
608 velec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_macc_pd(krf,rsq33,rinv33),crf));
609 felec = _mm_mul_pd(qq33,_mm_msub_pd(rinv33,rinvsq33,krf2));
611 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
613 /* Update potential sum for this i atom from the interaction with this j atom. */
614 velec = _mm_and_pd(velec,cutoff_mask);
615 velecsum = _mm_add_pd(velecsum,velec);
619 fscal = _mm_and_pd(fscal,cutoff_mask);
621 /* Update vectorial force */
622 fix3 = _mm_macc_pd(dx33,fscal,fix3);
623 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
624 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
626 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
627 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
628 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
632 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);
634 /* Inner loop uses 398 flops */
641 j_coord_offsetA = DIM*jnrA;
643 /* load j atom coordinates */
644 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
645 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
646 &jy2,&jz2,&jx3,&jy3,&jz3);
648 /* Calculate displacement vector */
649 dx00 = _mm_sub_pd(ix0,jx0);
650 dy00 = _mm_sub_pd(iy0,jy0);
651 dz00 = _mm_sub_pd(iz0,jz0);
652 dx11 = _mm_sub_pd(ix1,jx1);
653 dy11 = _mm_sub_pd(iy1,jy1);
654 dz11 = _mm_sub_pd(iz1,jz1);
655 dx12 = _mm_sub_pd(ix1,jx2);
656 dy12 = _mm_sub_pd(iy1,jy2);
657 dz12 = _mm_sub_pd(iz1,jz2);
658 dx13 = _mm_sub_pd(ix1,jx3);
659 dy13 = _mm_sub_pd(iy1,jy3);
660 dz13 = _mm_sub_pd(iz1,jz3);
661 dx21 = _mm_sub_pd(ix2,jx1);
662 dy21 = _mm_sub_pd(iy2,jy1);
663 dz21 = _mm_sub_pd(iz2,jz1);
664 dx22 = _mm_sub_pd(ix2,jx2);
665 dy22 = _mm_sub_pd(iy2,jy2);
666 dz22 = _mm_sub_pd(iz2,jz2);
667 dx23 = _mm_sub_pd(ix2,jx3);
668 dy23 = _mm_sub_pd(iy2,jy3);
669 dz23 = _mm_sub_pd(iz2,jz3);
670 dx31 = _mm_sub_pd(ix3,jx1);
671 dy31 = _mm_sub_pd(iy3,jy1);
672 dz31 = _mm_sub_pd(iz3,jz1);
673 dx32 = _mm_sub_pd(ix3,jx2);
674 dy32 = _mm_sub_pd(iy3,jy2);
675 dz32 = _mm_sub_pd(iz3,jz2);
676 dx33 = _mm_sub_pd(ix3,jx3);
677 dy33 = _mm_sub_pd(iy3,jy3);
678 dz33 = _mm_sub_pd(iz3,jz3);
680 /* Calculate squared distance and things based on it */
681 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
682 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
683 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
684 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
685 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
686 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
687 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
688 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
689 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
690 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
692 rinv11 = gmx_mm_invsqrt_pd(rsq11);
693 rinv12 = gmx_mm_invsqrt_pd(rsq12);
694 rinv13 = gmx_mm_invsqrt_pd(rsq13);
695 rinv21 = gmx_mm_invsqrt_pd(rsq21);
696 rinv22 = gmx_mm_invsqrt_pd(rsq22);
697 rinv23 = gmx_mm_invsqrt_pd(rsq23);
698 rinv31 = gmx_mm_invsqrt_pd(rsq31);
699 rinv32 = gmx_mm_invsqrt_pd(rsq32);
700 rinv33 = gmx_mm_invsqrt_pd(rsq33);
702 rinvsq00 = gmx_mm_inv_pd(rsq00);
703 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
704 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
705 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
706 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
707 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
708 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
709 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
710 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
711 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
713 fjx0 = _mm_setzero_pd();
714 fjy0 = _mm_setzero_pd();
715 fjz0 = _mm_setzero_pd();
716 fjx1 = _mm_setzero_pd();
717 fjy1 = _mm_setzero_pd();
718 fjz1 = _mm_setzero_pd();
719 fjx2 = _mm_setzero_pd();
720 fjy2 = _mm_setzero_pd();
721 fjz2 = _mm_setzero_pd();
722 fjx3 = _mm_setzero_pd();
723 fjy3 = _mm_setzero_pd();
724 fjz3 = _mm_setzero_pd();
726 /**************************
727 * CALCULATE INTERACTIONS *
728 **************************/
730 if (gmx_mm_any_lt(rsq00,rcutoff2))
733 /* LENNARD-JONES DISPERSION/REPULSION */
735 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
736 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
737 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
738 vvdw = _mm_msub_pd(_mm_nmacc_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
739 _mm_mul_pd(_mm_nmacc_pd( c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
740 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
742 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
744 /* Update potential sum for this i atom from the interaction with this j atom. */
745 vvdw = _mm_and_pd(vvdw,cutoff_mask);
746 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
747 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
751 fscal = _mm_and_pd(fscal,cutoff_mask);
753 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
755 /* Update vectorial force */
756 fix0 = _mm_macc_pd(dx00,fscal,fix0);
757 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
758 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
760 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
761 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
762 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
766 /**************************
767 * CALCULATE INTERACTIONS *
768 **************************/
770 if (gmx_mm_any_lt(rsq11,rcutoff2))
773 /* REACTION-FIELD ELECTROSTATICS */
774 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_macc_pd(krf,rsq11,rinv11),crf));
775 felec = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
777 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
779 /* Update potential sum for this i atom from the interaction with this j atom. */
780 velec = _mm_and_pd(velec,cutoff_mask);
781 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
782 velecsum = _mm_add_pd(velecsum,velec);
786 fscal = _mm_and_pd(fscal,cutoff_mask);
788 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
790 /* Update vectorial force */
791 fix1 = _mm_macc_pd(dx11,fscal,fix1);
792 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
793 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
795 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
796 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
797 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
801 /**************************
802 * CALCULATE INTERACTIONS *
803 **************************/
805 if (gmx_mm_any_lt(rsq12,rcutoff2))
808 /* REACTION-FIELD ELECTROSTATICS */
809 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_macc_pd(krf,rsq12,rinv12),crf));
810 felec = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
812 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
814 /* Update potential sum for this i atom from the interaction with this j atom. */
815 velec = _mm_and_pd(velec,cutoff_mask);
816 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
817 velecsum = _mm_add_pd(velecsum,velec);
821 fscal = _mm_and_pd(fscal,cutoff_mask);
823 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
825 /* Update vectorial force */
826 fix1 = _mm_macc_pd(dx12,fscal,fix1);
827 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
828 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
830 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
831 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
832 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
836 /**************************
837 * CALCULATE INTERACTIONS *
838 **************************/
840 if (gmx_mm_any_lt(rsq13,rcutoff2))
843 /* REACTION-FIELD ELECTROSTATICS */
844 velec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_macc_pd(krf,rsq13,rinv13),crf));
845 felec = _mm_mul_pd(qq13,_mm_msub_pd(rinv13,rinvsq13,krf2));
847 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
849 /* Update potential sum for this i atom from the interaction with this j atom. */
850 velec = _mm_and_pd(velec,cutoff_mask);
851 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
852 velecsum = _mm_add_pd(velecsum,velec);
856 fscal = _mm_and_pd(fscal,cutoff_mask);
858 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
860 /* Update vectorial force */
861 fix1 = _mm_macc_pd(dx13,fscal,fix1);
862 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
863 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
865 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
866 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
867 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
871 /**************************
872 * CALCULATE INTERACTIONS *
873 **************************/
875 if (gmx_mm_any_lt(rsq21,rcutoff2))
878 /* REACTION-FIELD ELECTROSTATICS */
879 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_macc_pd(krf,rsq21,rinv21),crf));
880 felec = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
882 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
884 /* Update potential sum for this i atom from the interaction with this j atom. */
885 velec = _mm_and_pd(velec,cutoff_mask);
886 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
887 velecsum = _mm_add_pd(velecsum,velec);
891 fscal = _mm_and_pd(fscal,cutoff_mask);
893 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
895 /* Update vectorial force */
896 fix2 = _mm_macc_pd(dx21,fscal,fix2);
897 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
898 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
900 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
901 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
902 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
906 /**************************
907 * CALCULATE INTERACTIONS *
908 **************************/
910 if (gmx_mm_any_lt(rsq22,rcutoff2))
913 /* REACTION-FIELD ELECTROSTATICS */
914 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_macc_pd(krf,rsq22,rinv22),crf));
915 felec = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
917 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
919 /* Update potential sum for this i atom from the interaction with this j atom. */
920 velec = _mm_and_pd(velec,cutoff_mask);
921 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
922 velecsum = _mm_add_pd(velecsum,velec);
926 fscal = _mm_and_pd(fscal,cutoff_mask);
928 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
930 /* Update vectorial force */
931 fix2 = _mm_macc_pd(dx22,fscal,fix2);
932 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
933 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
935 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
936 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
937 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
941 /**************************
942 * CALCULATE INTERACTIONS *
943 **************************/
945 if (gmx_mm_any_lt(rsq23,rcutoff2))
948 /* REACTION-FIELD ELECTROSTATICS */
949 velec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_macc_pd(krf,rsq23,rinv23),crf));
950 felec = _mm_mul_pd(qq23,_mm_msub_pd(rinv23,rinvsq23,krf2));
952 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
954 /* Update potential sum for this i atom from the interaction with this j atom. */
955 velec = _mm_and_pd(velec,cutoff_mask);
956 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
957 velecsum = _mm_add_pd(velecsum,velec);
961 fscal = _mm_and_pd(fscal,cutoff_mask);
963 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
965 /* Update vectorial force */
966 fix2 = _mm_macc_pd(dx23,fscal,fix2);
967 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
968 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
970 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
971 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
972 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
976 /**************************
977 * CALCULATE INTERACTIONS *
978 **************************/
980 if (gmx_mm_any_lt(rsq31,rcutoff2))
983 /* REACTION-FIELD ELECTROSTATICS */
984 velec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_macc_pd(krf,rsq31,rinv31),crf));
985 felec = _mm_mul_pd(qq31,_mm_msub_pd(rinv31,rinvsq31,krf2));
987 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
989 /* Update potential sum for this i atom from the interaction with this j atom. */
990 velec = _mm_and_pd(velec,cutoff_mask);
991 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
992 velecsum = _mm_add_pd(velecsum,velec);
996 fscal = _mm_and_pd(fscal,cutoff_mask);
998 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1000 /* Update vectorial force */
1001 fix3 = _mm_macc_pd(dx31,fscal,fix3);
1002 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
1003 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
1005 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
1006 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
1007 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
1011 /**************************
1012 * CALCULATE INTERACTIONS *
1013 **************************/
1015 if (gmx_mm_any_lt(rsq32,rcutoff2))
1018 /* REACTION-FIELD ELECTROSTATICS */
1019 velec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_macc_pd(krf,rsq32,rinv32),crf));
1020 felec = _mm_mul_pd(qq32,_mm_msub_pd(rinv32,rinvsq32,krf2));
1022 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
1024 /* Update potential sum for this i atom from the interaction with this j atom. */
1025 velec = _mm_and_pd(velec,cutoff_mask);
1026 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1027 velecsum = _mm_add_pd(velecsum,velec);
1031 fscal = _mm_and_pd(fscal,cutoff_mask);
1033 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1035 /* Update vectorial force */
1036 fix3 = _mm_macc_pd(dx32,fscal,fix3);
1037 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
1038 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
1040 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
1041 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
1042 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
1046 /**************************
1047 * CALCULATE INTERACTIONS *
1048 **************************/
1050 if (gmx_mm_any_lt(rsq33,rcutoff2))
1053 /* REACTION-FIELD ELECTROSTATICS */
1054 velec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_macc_pd(krf,rsq33,rinv33),crf));
1055 felec = _mm_mul_pd(qq33,_mm_msub_pd(rinv33,rinvsq33,krf2));
1057 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
1059 /* Update potential sum for this i atom from the interaction with this j atom. */
1060 velec = _mm_and_pd(velec,cutoff_mask);
1061 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1062 velecsum = _mm_add_pd(velecsum,velec);
1066 fscal = _mm_and_pd(fscal,cutoff_mask);
1068 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1070 /* Update vectorial force */
1071 fix3 = _mm_macc_pd(dx33,fscal,fix3);
1072 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
1073 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
1075 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
1076 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
1077 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
1081 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1083 /* Inner loop uses 398 flops */
1086 /* End of innermost loop */
1088 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1089 f+i_coord_offset,fshift+i_shift_offset);
1092 /* Update potential energies */
1093 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1094 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1096 /* Increment number of inner iterations */
1097 inneriter += j_index_end - j_index_start;
1099 /* Outer loop uses 26 flops */
1102 /* Increment number of outer iterations */
1105 /* Update outer/inner flops */
1107 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*398);
1110 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_F_avx_128_fma_double
1111 * Electrostatics interaction: ReactionField
1112 * VdW interaction: LennardJones
1113 * Geometry: Water4-Water4
1114 * Calculate force/pot: Force
1117 nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_F_avx_128_fma_double
1118 (t_nblist * gmx_restrict nlist,
1119 rvec * gmx_restrict xx,
1120 rvec * gmx_restrict ff,
1121 t_forcerec * gmx_restrict fr,
1122 t_mdatoms * gmx_restrict mdatoms,
1123 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1124 t_nrnb * gmx_restrict nrnb)
1126 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1127 * just 0 for non-waters.
1128 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1129 * jnr indices corresponding to data put in the four positions in the SIMD register.
1131 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1132 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1134 int j_coord_offsetA,j_coord_offsetB;
1135 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1136 real rcutoff_scalar;
1137 real *shiftvec,*fshift,*x,*f;
1138 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1140 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1142 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1144 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1146 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1147 int vdwjidx0A,vdwjidx0B;
1148 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1149 int vdwjidx1A,vdwjidx1B;
1150 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1151 int vdwjidx2A,vdwjidx2B;
1152 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1153 int vdwjidx3A,vdwjidx3B;
1154 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1155 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1156 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1157 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1158 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1159 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1160 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1161 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1162 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1163 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1164 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1165 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
1168 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1171 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
1172 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
1173 __m128d dummy_mask,cutoff_mask;
1174 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1175 __m128d one = _mm_set1_pd(1.0);
1176 __m128d two = _mm_set1_pd(2.0);
1182 jindex = nlist->jindex;
1184 shiftidx = nlist->shift;
1186 shiftvec = fr->shift_vec[0];
1187 fshift = fr->fshift[0];
1188 facel = _mm_set1_pd(fr->epsfac);
1189 charge = mdatoms->chargeA;
1190 krf = _mm_set1_pd(fr->ic->k_rf);
1191 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
1192 crf = _mm_set1_pd(fr->ic->c_rf);
1193 nvdwtype = fr->ntype;
1194 vdwparam = fr->nbfp;
1195 vdwtype = mdatoms->typeA;
1197 /* Setup water-specific parameters */
1198 inr = nlist->iinr[0];
1199 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1200 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1201 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
1202 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1204 jq1 = _mm_set1_pd(charge[inr+1]);
1205 jq2 = _mm_set1_pd(charge[inr+2]);
1206 jq3 = _mm_set1_pd(charge[inr+3]);
1207 vdwjidx0A = 2*vdwtype[inr+0];
1208 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1209 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1210 qq11 = _mm_mul_pd(iq1,jq1);
1211 qq12 = _mm_mul_pd(iq1,jq2);
1212 qq13 = _mm_mul_pd(iq1,jq3);
1213 qq21 = _mm_mul_pd(iq2,jq1);
1214 qq22 = _mm_mul_pd(iq2,jq2);
1215 qq23 = _mm_mul_pd(iq2,jq3);
1216 qq31 = _mm_mul_pd(iq3,jq1);
1217 qq32 = _mm_mul_pd(iq3,jq2);
1218 qq33 = _mm_mul_pd(iq3,jq3);
1220 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1221 rcutoff_scalar = fr->rcoulomb;
1222 rcutoff = _mm_set1_pd(rcutoff_scalar);
1223 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
1225 sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
1226 rvdw = _mm_set1_pd(fr->rvdw);
1228 /* Avoid stupid compiler warnings */
1230 j_coord_offsetA = 0;
1231 j_coord_offsetB = 0;
1236 /* Start outer loop over neighborlists */
1237 for(iidx=0; iidx<nri; iidx++)
1239 /* Load shift vector for this list */
1240 i_shift_offset = DIM*shiftidx[iidx];
1242 /* Load limits for loop over neighbors */
1243 j_index_start = jindex[iidx];
1244 j_index_end = jindex[iidx+1];
1246 /* Get outer coordinate index */
1248 i_coord_offset = DIM*inr;
1250 /* Load i particle coords and add shift vector */
1251 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1252 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1254 fix0 = _mm_setzero_pd();
1255 fiy0 = _mm_setzero_pd();
1256 fiz0 = _mm_setzero_pd();
1257 fix1 = _mm_setzero_pd();
1258 fiy1 = _mm_setzero_pd();
1259 fiz1 = _mm_setzero_pd();
1260 fix2 = _mm_setzero_pd();
1261 fiy2 = _mm_setzero_pd();
1262 fiz2 = _mm_setzero_pd();
1263 fix3 = _mm_setzero_pd();
1264 fiy3 = _mm_setzero_pd();
1265 fiz3 = _mm_setzero_pd();
1267 /* Start inner kernel loop */
1268 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1271 /* Get j neighbor index, and coordinate index */
1273 jnrB = jjnr[jidx+1];
1274 j_coord_offsetA = DIM*jnrA;
1275 j_coord_offsetB = DIM*jnrB;
1277 /* load j atom coordinates */
1278 gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1279 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1280 &jy2,&jz2,&jx3,&jy3,&jz3);
1282 /* Calculate displacement vector */
1283 dx00 = _mm_sub_pd(ix0,jx0);
1284 dy00 = _mm_sub_pd(iy0,jy0);
1285 dz00 = _mm_sub_pd(iz0,jz0);
1286 dx11 = _mm_sub_pd(ix1,jx1);
1287 dy11 = _mm_sub_pd(iy1,jy1);
1288 dz11 = _mm_sub_pd(iz1,jz1);
1289 dx12 = _mm_sub_pd(ix1,jx2);
1290 dy12 = _mm_sub_pd(iy1,jy2);
1291 dz12 = _mm_sub_pd(iz1,jz2);
1292 dx13 = _mm_sub_pd(ix1,jx3);
1293 dy13 = _mm_sub_pd(iy1,jy3);
1294 dz13 = _mm_sub_pd(iz1,jz3);
1295 dx21 = _mm_sub_pd(ix2,jx1);
1296 dy21 = _mm_sub_pd(iy2,jy1);
1297 dz21 = _mm_sub_pd(iz2,jz1);
1298 dx22 = _mm_sub_pd(ix2,jx2);
1299 dy22 = _mm_sub_pd(iy2,jy2);
1300 dz22 = _mm_sub_pd(iz2,jz2);
1301 dx23 = _mm_sub_pd(ix2,jx3);
1302 dy23 = _mm_sub_pd(iy2,jy3);
1303 dz23 = _mm_sub_pd(iz2,jz3);
1304 dx31 = _mm_sub_pd(ix3,jx1);
1305 dy31 = _mm_sub_pd(iy3,jy1);
1306 dz31 = _mm_sub_pd(iz3,jz1);
1307 dx32 = _mm_sub_pd(ix3,jx2);
1308 dy32 = _mm_sub_pd(iy3,jy2);
1309 dz32 = _mm_sub_pd(iz3,jz2);
1310 dx33 = _mm_sub_pd(ix3,jx3);
1311 dy33 = _mm_sub_pd(iy3,jy3);
1312 dz33 = _mm_sub_pd(iz3,jz3);
1314 /* Calculate squared distance and things based on it */
1315 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1316 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1317 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1318 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1319 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1320 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1321 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1322 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1323 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1324 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1326 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1327 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1328 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1329 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1330 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1331 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1332 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1333 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1334 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1336 rinvsq00 = gmx_mm_inv_pd(rsq00);
1337 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1338 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1339 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1340 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1341 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1342 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1343 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1344 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1345 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1347 fjx0 = _mm_setzero_pd();
1348 fjy0 = _mm_setzero_pd();
1349 fjz0 = _mm_setzero_pd();
1350 fjx1 = _mm_setzero_pd();
1351 fjy1 = _mm_setzero_pd();
1352 fjz1 = _mm_setzero_pd();
1353 fjx2 = _mm_setzero_pd();
1354 fjy2 = _mm_setzero_pd();
1355 fjz2 = _mm_setzero_pd();
1356 fjx3 = _mm_setzero_pd();
1357 fjy3 = _mm_setzero_pd();
1358 fjz3 = _mm_setzero_pd();
1360 /**************************
1361 * CALCULATE INTERACTIONS *
1362 **************************/
1364 if (gmx_mm_any_lt(rsq00,rcutoff2))
1367 /* LENNARD-JONES DISPERSION/REPULSION */
1369 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1370 fvdw = _mm_mul_pd(_mm_msub_pd(c12_00,rinvsix,c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1372 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1376 fscal = _mm_and_pd(fscal,cutoff_mask);
1378 /* Update vectorial force */
1379 fix0 = _mm_macc_pd(dx00,fscal,fix0);
1380 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
1381 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
1383 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
1384 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
1385 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
1389 /**************************
1390 * CALCULATE INTERACTIONS *
1391 **************************/
1393 if (gmx_mm_any_lt(rsq11,rcutoff2))
1396 /* REACTION-FIELD ELECTROSTATICS */
1397 felec = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
1399 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
1403 fscal = _mm_and_pd(fscal,cutoff_mask);
1405 /* Update vectorial force */
1406 fix1 = _mm_macc_pd(dx11,fscal,fix1);
1407 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
1408 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
1410 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
1411 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
1412 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
1416 /**************************
1417 * CALCULATE INTERACTIONS *
1418 **************************/
1420 if (gmx_mm_any_lt(rsq12,rcutoff2))
1423 /* REACTION-FIELD ELECTROSTATICS */
1424 felec = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
1426 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
1430 fscal = _mm_and_pd(fscal,cutoff_mask);
1432 /* Update vectorial force */
1433 fix1 = _mm_macc_pd(dx12,fscal,fix1);
1434 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
1435 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
1437 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
1438 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
1439 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
1443 /**************************
1444 * CALCULATE INTERACTIONS *
1445 **************************/
1447 if (gmx_mm_any_lt(rsq13,rcutoff2))
1450 /* REACTION-FIELD ELECTROSTATICS */
1451 felec = _mm_mul_pd(qq13,_mm_msub_pd(rinv13,rinvsq13,krf2));
1453 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
1457 fscal = _mm_and_pd(fscal,cutoff_mask);
1459 /* Update vectorial force */
1460 fix1 = _mm_macc_pd(dx13,fscal,fix1);
1461 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
1462 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
1464 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
1465 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
1466 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
1470 /**************************
1471 * CALCULATE INTERACTIONS *
1472 **************************/
1474 if (gmx_mm_any_lt(rsq21,rcutoff2))
1477 /* REACTION-FIELD ELECTROSTATICS */
1478 felec = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
1480 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
1484 fscal = _mm_and_pd(fscal,cutoff_mask);
1486 /* Update vectorial force */
1487 fix2 = _mm_macc_pd(dx21,fscal,fix2);
1488 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
1489 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
1491 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
1492 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
1493 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
1497 /**************************
1498 * CALCULATE INTERACTIONS *
1499 **************************/
1501 if (gmx_mm_any_lt(rsq22,rcutoff2))
1504 /* REACTION-FIELD ELECTROSTATICS */
1505 felec = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
1507 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1511 fscal = _mm_and_pd(fscal,cutoff_mask);
1513 /* Update vectorial force */
1514 fix2 = _mm_macc_pd(dx22,fscal,fix2);
1515 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
1516 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
1518 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
1519 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
1520 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
1524 /**************************
1525 * CALCULATE INTERACTIONS *
1526 **************************/
1528 if (gmx_mm_any_lt(rsq23,rcutoff2))
1531 /* REACTION-FIELD ELECTROSTATICS */
1532 felec = _mm_mul_pd(qq23,_mm_msub_pd(rinv23,rinvsq23,krf2));
1534 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
1538 fscal = _mm_and_pd(fscal,cutoff_mask);
1540 /* Update vectorial force */
1541 fix2 = _mm_macc_pd(dx23,fscal,fix2);
1542 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
1543 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
1545 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
1546 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
1547 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
1551 /**************************
1552 * CALCULATE INTERACTIONS *
1553 **************************/
1555 if (gmx_mm_any_lt(rsq31,rcutoff2))
1558 /* REACTION-FIELD ELECTROSTATICS */
1559 felec = _mm_mul_pd(qq31,_mm_msub_pd(rinv31,rinvsq31,krf2));
1561 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
1565 fscal = _mm_and_pd(fscal,cutoff_mask);
1567 /* Update vectorial force */
1568 fix3 = _mm_macc_pd(dx31,fscal,fix3);
1569 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
1570 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
1572 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
1573 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
1574 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
1578 /**************************
1579 * CALCULATE INTERACTIONS *
1580 **************************/
1582 if (gmx_mm_any_lt(rsq32,rcutoff2))
1585 /* REACTION-FIELD ELECTROSTATICS */
1586 felec = _mm_mul_pd(qq32,_mm_msub_pd(rinv32,rinvsq32,krf2));
1588 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
1592 fscal = _mm_and_pd(fscal,cutoff_mask);
1594 /* Update vectorial force */
1595 fix3 = _mm_macc_pd(dx32,fscal,fix3);
1596 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
1597 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
1599 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
1600 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
1601 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
1605 /**************************
1606 * CALCULATE INTERACTIONS *
1607 **************************/
1609 if (gmx_mm_any_lt(rsq33,rcutoff2))
1612 /* REACTION-FIELD ELECTROSTATICS */
1613 felec = _mm_mul_pd(qq33,_mm_msub_pd(rinv33,rinvsq33,krf2));
1615 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
1619 fscal = _mm_and_pd(fscal,cutoff_mask);
1621 /* Update vectorial force */
1622 fix3 = _mm_macc_pd(dx33,fscal,fix3);
1623 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
1624 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
1626 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
1627 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
1628 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
1632 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);
1634 /* Inner loop uses 333 flops */
1637 if(jidx<j_index_end)
1641 j_coord_offsetA = DIM*jnrA;
1643 /* load j atom coordinates */
1644 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1645 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1646 &jy2,&jz2,&jx3,&jy3,&jz3);
1648 /* Calculate displacement vector */
1649 dx00 = _mm_sub_pd(ix0,jx0);
1650 dy00 = _mm_sub_pd(iy0,jy0);
1651 dz00 = _mm_sub_pd(iz0,jz0);
1652 dx11 = _mm_sub_pd(ix1,jx1);
1653 dy11 = _mm_sub_pd(iy1,jy1);
1654 dz11 = _mm_sub_pd(iz1,jz1);
1655 dx12 = _mm_sub_pd(ix1,jx2);
1656 dy12 = _mm_sub_pd(iy1,jy2);
1657 dz12 = _mm_sub_pd(iz1,jz2);
1658 dx13 = _mm_sub_pd(ix1,jx3);
1659 dy13 = _mm_sub_pd(iy1,jy3);
1660 dz13 = _mm_sub_pd(iz1,jz3);
1661 dx21 = _mm_sub_pd(ix2,jx1);
1662 dy21 = _mm_sub_pd(iy2,jy1);
1663 dz21 = _mm_sub_pd(iz2,jz1);
1664 dx22 = _mm_sub_pd(ix2,jx2);
1665 dy22 = _mm_sub_pd(iy2,jy2);
1666 dz22 = _mm_sub_pd(iz2,jz2);
1667 dx23 = _mm_sub_pd(ix2,jx3);
1668 dy23 = _mm_sub_pd(iy2,jy3);
1669 dz23 = _mm_sub_pd(iz2,jz3);
1670 dx31 = _mm_sub_pd(ix3,jx1);
1671 dy31 = _mm_sub_pd(iy3,jy1);
1672 dz31 = _mm_sub_pd(iz3,jz1);
1673 dx32 = _mm_sub_pd(ix3,jx2);
1674 dy32 = _mm_sub_pd(iy3,jy2);
1675 dz32 = _mm_sub_pd(iz3,jz2);
1676 dx33 = _mm_sub_pd(ix3,jx3);
1677 dy33 = _mm_sub_pd(iy3,jy3);
1678 dz33 = _mm_sub_pd(iz3,jz3);
1680 /* Calculate squared distance and things based on it */
1681 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1682 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1683 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1684 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1685 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1686 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1687 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1688 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1689 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1690 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1692 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1693 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1694 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1695 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1696 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1697 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1698 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1699 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1700 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1702 rinvsq00 = gmx_mm_inv_pd(rsq00);
1703 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1704 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1705 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1706 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1707 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1708 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1709 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1710 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1711 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1713 fjx0 = _mm_setzero_pd();
1714 fjy0 = _mm_setzero_pd();
1715 fjz0 = _mm_setzero_pd();
1716 fjx1 = _mm_setzero_pd();
1717 fjy1 = _mm_setzero_pd();
1718 fjz1 = _mm_setzero_pd();
1719 fjx2 = _mm_setzero_pd();
1720 fjy2 = _mm_setzero_pd();
1721 fjz2 = _mm_setzero_pd();
1722 fjx3 = _mm_setzero_pd();
1723 fjy3 = _mm_setzero_pd();
1724 fjz3 = _mm_setzero_pd();
1726 /**************************
1727 * CALCULATE INTERACTIONS *
1728 **************************/
1730 if (gmx_mm_any_lt(rsq00,rcutoff2))
1733 /* LENNARD-JONES DISPERSION/REPULSION */
1735 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1736 fvdw = _mm_mul_pd(_mm_msub_pd(c12_00,rinvsix,c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1738 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1742 fscal = _mm_and_pd(fscal,cutoff_mask);
1744 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1746 /* Update vectorial force */
1747 fix0 = _mm_macc_pd(dx00,fscal,fix0);
1748 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
1749 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
1751 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
1752 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
1753 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
1757 /**************************
1758 * CALCULATE INTERACTIONS *
1759 **************************/
1761 if (gmx_mm_any_lt(rsq11,rcutoff2))
1764 /* REACTION-FIELD ELECTROSTATICS */
1765 felec = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
1767 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
1771 fscal = _mm_and_pd(fscal,cutoff_mask);
1773 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1775 /* Update vectorial force */
1776 fix1 = _mm_macc_pd(dx11,fscal,fix1);
1777 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
1778 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
1780 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
1781 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
1782 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
1786 /**************************
1787 * CALCULATE INTERACTIONS *
1788 **************************/
1790 if (gmx_mm_any_lt(rsq12,rcutoff2))
1793 /* REACTION-FIELD ELECTROSTATICS */
1794 felec = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
1796 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
1800 fscal = _mm_and_pd(fscal,cutoff_mask);
1802 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1804 /* Update vectorial force */
1805 fix1 = _mm_macc_pd(dx12,fscal,fix1);
1806 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
1807 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
1809 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
1810 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
1811 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
1815 /**************************
1816 * CALCULATE INTERACTIONS *
1817 **************************/
1819 if (gmx_mm_any_lt(rsq13,rcutoff2))
1822 /* REACTION-FIELD ELECTROSTATICS */
1823 felec = _mm_mul_pd(qq13,_mm_msub_pd(rinv13,rinvsq13,krf2));
1825 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
1829 fscal = _mm_and_pd(fscal,cutoff_mask);
1831 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1833 /* Update vectorial force */
1834 fix1 = _mm_macc_pd(dx13,fscal,fix1);
1835 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
1836 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
1838 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
1839 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
1840 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
1844 /**************************
1845 * CALCULATE INTERACTIONS *
1846 **************************/
1848 if (gmx_mm_any_lt(rsq21,rcutoff2))
1851 /* REACTION-FIELD ELECTROSTATICS */
1852 felec = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
1854 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
1858 fscal = _mm_and_pd(fscal,cutoff_mask);
1860 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1862 /* Update vectorial force */
1863 fix2 = _mm_macc_pd(dx21,fscal,fix2);
1864 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
1865 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
1867 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
1868 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
1869 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
1873 /**************************
1874 * CALCULATE INTERACTIONS *
1875 **************************/
1877 if (gmx_mm_any_lt(rsq22,rcutoff2))
1880 /* REACTION-FIELD ELECTROSTATICS */
1881 felec = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
1883 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1887 fscal = _mm_and_pd(fscal,cutoff_mask);
1889 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1891 /* Update vectorial force */
1892 fix2 = _mm_macc_pd(dx22,fscal,fix2);
1893 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
1894 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
1896 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
1897 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
1898 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
1902 /**************************
1903 * CALCULATE INTERACTIONS *
1904 **************************/
1906 if (gmx_mm_any_lt(rsq23,rcutoff2))
1909 /* REACTION-FIELD ELECTROSTATICS */
1910 felec = _mm_mul_pd(qq23,_mm_msub_pd(rinv23,rinvsq23,krf2));
1912 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
1916 fscal = _mm_and_pd(fscal,cutoff_mask);
1918 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1920 /* Update vectorial force */
1921 fix2 = _mm_macc_pd(dx23,fscal,fix2);
1922 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
1923 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
1925 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
1926 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
1927 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
1931 /**************************
1932 * CALCULATE INTERACTIONS *
1933 **************************/
1935 if (gmx_mm_any_lt(rsq31,rcutoff2))
1938 /* REACTION-FIELD ELECTROSTATICS */
1939 felec = _mm_mul_pd(qq31,_mm_msub_pd(rinv31,rinvsq31,krf2));
1941 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
1945 fscal = _mm_and_pd(fscal,cutoff_mask);
1947 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1949 /* Update vectorial force */
1950 fix3 = _mm_macc_pd(dx31,fscal,fix3);
1951 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
1952 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
1954 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
1955 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
1956 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
1960 /**************************
1961 * CALCULATE INTERACTIONS *
1962 **************************/
1964 if (gmx_mm_any_lt(rsq32,rcutoff2))
1967 /* REACTION-FIELD ELECTROSTATICS */
1968 felec = _mm_mul_pd(qq32,_mm_msub_pd(rinv32,rinvsq32,krf2));
1970 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
1974 fscal = _mm_and_pd(fscal,cutoff_mask);
1976 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1978 /* Update vectorial force */
1979 fix3 = _mm_macc_pd(dx32,fscal,fix3);
1980 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
1981 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
1983 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
1984 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
1985 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
1989 /**************************
1990 * CALCULATE INTERACTIONS *
1991 **************************/
1993 if (gmx_mm_any_lt(rsq33,rcutoff2))
1996 /* REACTION-FIELD ELECTROSTATICS */
1997 felec = _mm_mul_pd(qq33,_mm_msub_pd(rinv33,rinvsq33,krf2));
1999 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
2003 fscal = _mm_and_pd(fscal,cutoff_mask);
2005 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2007 /* Update vectorial force */
2008 fix3 = _mm_macc_pd(dx33,fscal,fix3);
2009 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
2010 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
2012 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
2013 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
2014 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
2018 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2020 /* Inner loop uses 333 flops */
2023 /* End of innermost loop */
2025 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2026 f+i_coord_offset,fshift+i_shift_offset);
2028 /* Increment number of inner iterations */
2029 inneriter += j_index_end - j_index_start;
2031 /* Outer loop uses 24 flops */
2034 /* Increment number of outer iterations */
2037 /* Update outer/inner flops */
2039 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*333);