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36 * Note: this file was generated by the GROMACS avx_128_fma_double kernel generator.
42 #include "../nb_kernel.h"
43 #include "types/simple.h"
44 #include "gromacs/math/vec.h"
47 #include "gromacs/simd/math_x86_avx_128_fma_double.h"
48 #include "kernelutil_x86_avx_128_fma_double.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_VF_avx_128_fma_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_avx_128_fma_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_msub_pd(_mm_nmacc_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
318 _mm_mul_pd(_mm_nmacc_pd( c6_00,sh_vdw_invrcut6,vvdw6),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 /* Update vectorial force */
332 fix0 = _mm_macc_pd(dx00,fscal,fix0);
333 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
334 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
336 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
337 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
338 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
342 /**************************
343 * CALCULATE INTERACTIONS *
344 **************************/
346 if (gmx_mm_any_lt(rsq11,rcutoff2))
349 /* REACTION-FIELD ELECTROSTATICS */
350 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_macc_pd(krf,rsq11,rinv11),crf));
351 felec = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
353 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
355 /* Update potential sum for this i atom from the interaction with this j atom. */
356 velec = _mm_and_pd(velec,cutoff_mask);
357 velecsum = _mm_add_pd(velecsum,velec);
361 fscal = _mm_and_pd(fscal,cutoff_mask);
363 /* Update vectorial force */
364 fix1 = _mm_macc_pd(dx11,fscal,fix1);
365 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
366 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
368 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
369 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
370 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
374 /**************************
375 * CALCULATE INTERACTIONS *
376 **************************/
378 if (gmx_mm_any_lt(rsq12,rcutoff2))
381 /* REACTION-FIELD ELECTROSTATICS */
382 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_macc_pd(krf,rsq12,rinv12),crf));
383 felec = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
385 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
387 /* Update potential sum for this i atom from the interaction with this j atom. */
388 velec = _mm_and_pd(velec,cutoff_mask);
389 velecsum = _mm_add_pd(velecsum,velec);
393 fscal = _mm_and_pd(fscal,cutoff_mask);
395 /* Update vectorial force */
396 fix1 = _mm_macc_pd(dx12,fscal,fix1);
397 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
398 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
400 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
401 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
402 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
406 /**************************
407 * CALCULATE INTERACTIONS *
408 **************************/
410 if (gmx_mm_any_lt(rsq13,rcutoff2))
413 /* REACTION-FIELD ELECTROSTATICS */
414 velec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_macc_pd(krf,rsq13,rinv13),crf));
415 felec = _mm_mul_pd(qq13,_mm_msub_pd(rinv13,rinvsq13,krf2));
417 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
419 /* Update potential sum for this i atom from the interaction with this j atom. */
420 velec = _mm_and_pd(velec,cutoff_mask);
421 velecsum = _mm_add_pd(velecsum,velec);
425 fscal = _mm_and_pd(fscal,cutoff_mask);
427 /* Update vectorial force */
428 fix1 = _mm_macc_pd(dx13,fscal,fix1);
429 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
430 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
432 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
433 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
434 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
438 /**************************
439 * CALCULATE INTERACTIONS *
440 **************************/
442 if (gmx_mm_any_lt(rsq21,rcutoff2))
445 /* REACTION-FIELD ELECTROSTATICS */
446 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_macc_pd(krf,rsq21,rinv21),crf));
447 felec = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
449 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
451 /* Update potential sum for this i atom from the interaction with this j atom. */
452 velec = _mm_and_pd(velec,cutoff_mask);
453 velecsum = _mm_add_pd(velecsum,velec);
457 fscal = _mm_and_pd(fscal,cutoff_mask);
459 /* Update vectorial force */
460 fix2 = _mm_macc_pd(dx21,fscal,fix2);
461 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
462 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
464 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
465 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
466 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
470 /**************************
471 * CALCULATE INTERACTIONS *
472 **************************/
474 if (gmx_mm_any_lt(rsq22,rcutoff2))
477 /* REACTION-FIELD ELECTROSTATICS */
478 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_macc_pd(krf,rsq22,rinv22),crf));
479 felec = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
481 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
483 /* Update potential sum for this i atom from the interaction with this j atom. */
484 velec = _mm_and_pd(velec,cutoff_mask);
485 velecsum = _mm_add_pd(velecsum,velec);
489 fscal = _mm_and_pd(fscal,cutoff_mask);
491 /* Update vectorial force */
492 fix2 = _mm_macc_pd(dx22,fscal,fix2);
493 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
494 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
496 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
497 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
498 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
502 /**************************
503 * CALCULATE INTERACTIONS *
504 **************************/
506 if (gmx_mm_any_lt(rsq23,rcutoff2))
509 /* REACTION-FIELD ELECTROSTATICS */
510 velec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_macc_pd(krf,rsq23,rinv23),crf));
511 felec = _mm_mul_pd(qq23,_mm_msub_pd(rinv23,rinvsq23,krf2));
513 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
515 /* Update potential sum for this i atom from the interaction with this j atom. */
516 velec = _mm_and_pd(velec,cutoff_mask);
517 velecsum = _mm_add_pd(velecsum,velec);
521 fscal = _mm_and_pd(fscal,cutoff_mask);
523 /* Update vectorial force */
524 fix2 = _mm_macc_pd(dx23,fscal,fix2);
525 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
526 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
528 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
529 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
530 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
534 /**************************
535 * CALCULATE INTERACTIONS *
536 **************************/
538 if (gmx_mm_any_lt(rsq31,rcutoff2))
541 /* REACTION-FIELD ELECTROSTATICS */
542 velec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_macc_pd(krf,rsq31,rinv31),crf));
543 felec = _mm_mul_pd(qq31,_mm_msub_pd(rinv31,rinvsq31,krf2));
545 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
547 /* Update potential sum for this i atom from the interaction with this j atom. */
548 velec = _mm_and_pd(velec,cutoff_mask);
549 velecsum = _mm_add_pd(velecsum,velec);
553 fscal = _mm_and_pd(fscal,cutoff_mask);
555 /* Update vectorial force */
556 fix3 = _mm_macc_pd(dx31,fscal,fix3);
557 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
558 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
560 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
561 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
562 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
566 /**************************
567 * CALCULATE INTERACTIONS *
568 **************************/
570 if (gmx_mm_any_lt(rsq32,rcutoff2))
573 /* REACTION-FIELD ELECTROSTATICS */
574 velec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_macc_pd(krf,rsq32,rinv32),crf));
575 felec = _mm_mul_pd(qq32,_mm_msub_pd(rinv32,rinvsq32,krf2));
577 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
579 /* Update potential sum for this i atom from the interaction with this j atom. */
580 velec = _mm_and_pd(velec,cutoff_mask);
581 velecsum = _mm_add_pd(velecsum,velec);
585 fscal = _mm_and_pd(fscal,cutoff_mask);
587 /* Update vectorial force */
588 fix3 = _mm_macc_pd(dx32,fscal,fix3);
589 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
590 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
592 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
593 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
594 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
598 /**************************
599 * CALCULATE INTERACTIONS *
600 **************************/
602 if (gmx_mm_any_lt(rsq33,rcutoff2))
605 /* REACTION-FIELD ELECTROSTATICS */
606 velec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_macc_pd(krf,rsq33,rinv33),crf));
607 felec = _mm_mul_pd(qq33,_mm_msub_pd(rinv33,rinvsq33,krf2));
609 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
611 /* Update potential sum for this i atom from the interaction with this j atom. */
612 velec = _mm_and_pd(velec,cutoff_mask);
613 velecsum = _mm_add_pd(velecsum,velec);
617 fscal = _mm_and_pd(fscal,cutoff_mask);
619 /* Update vectorial force */
620 fix3 = _mm_macc_pd(dx33,fscal,fix3);
621 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
622 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
624 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
625 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
626 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
630 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);
632 /* Inner loop uses 398 flops */
639 j_coord_offsetA = DIM*jnrA;
641 /* load j atom coordinates */
642 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
643 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
644 &jy2,&jz2,&jx3,&jy3,&jz3);
646 /* Calculate displacement vector */
647 dx00 = _mm_sub_pd(ix0,jx0);
648 dy00 = _mm_sub_pd(iy0,jy0);
649 dz00 = _mm_sub_pd(iz0,jz0);
650 dx11 = _mm_sub_pd(ix1,jx1);
651 dy11 = _mm_sub_pd(iy1,jy1);
652 dz11 = _mm_sub_pd(iz1,jz1);
653 dx12 = _mm_sub_pd(ix1,jx2);
654 dy12 = _mm_sub_pd(iy1,jy2);
655 dz12 = _mm_sub_pd(iz1,jz2);
656 dx13 = _mm_sub_pd(ix1,jx3);
657 dy13 = _mm_sub_pd(iy1,jy3);
658 dz13 = _mm_sub_pd(iz1,jz3);
659 dx21 = _mm_sub_pd(ix2,jx1);
660 dy21 = _mm_sub_pd(iy2,jy1);
661 dz21 = _mm_sub_pd(iz2,jz1);
662 dx22 = _mm_sub_pd(ix2,jx2);
663 dy22 = _mm_sub_pd(iy2,jy2);
664 dz22 = _mm_sub_pd(iz2,jz2);
665 dx23 = _mm_sub_pd(ix2,jx3);
666 dy23 = _mm_sub_pd(iy2,jy3);
667 dz23 = _mm_sub_pd(iz2,jz3);
668 dx31 = _mm_sub_pd(ix3,jx1);
669 dy31 = _mm_sub_pd(iy3,jy1);
670 dz31 = _mm_sub_pd(iz3,jz1);
671 dx32 = _mm_sub_pd(ix3,jx2);
672 dy32 = _mm_sub_pd(iy3,jy2);
673 dz32 = _mm_sub_pd(iz3,jz2);
674 dx33 = _mm_sub_pd(ix3,jx3);
675 dy33 = _mm_sub_pd(iy3,jy3);
676 dz33 = _mm_sub_pd(iz3,jz3);
678 /* Calculate squared distance and things based on it */
679 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
680 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
681 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
682 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
683 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
684 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
685 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
686 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
687 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
688 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
690 rinv11 = gmx_mm_invsqrt_pd(rsq11);
691 rinv12 = gmx_mm_invsqrt_pd(rsq12);
692 rinv13 = gmx_mm_invsqrt_pd(rsq13);
693 rinv21 = gmx_mm_invsqrt_pd(rsq21);
694 rinv22 = gmx_mm_invsqrt_pd(rsq22);
695 rinv23 = gmx_mm_invsqrt_pd(rsq23);
696 rinv31 = gmx_mm_invsqrt_pd(rsq31);
697 rinv32 = gmx_mm_invsqrt_pd(rsq32);
698 rinv33 = gmx_mm_invsqrt_pd(rsq33);
700 rinvsq00 = gmx_mm_inv_pd(rsq00);
701 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
702 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
703 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
704 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
705 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
706 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
707 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
708 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
709 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
711 fjx0 = _mm_setzero_pd();
712 fjy0 = _mm_setzero_pd();
713 fjz0 = _mm_setzero_pd();
714 fjx1 = _mm_setzero_pd();
715 fjy1 = _mm_setzero_pd();
716 fjz1 = _mm_setzero_pd();
717 fjx2 = _mm_setzero_pd();
718 fjy2 = _mm_setzero_pd();
719 fjz2 = _mm_setzero_pd();
720 fjx3 = _mm_setzero_pd();
721 fjy3 = _mm_setzero_pd();
722 fjz3 = _mm_setzero_pd();
724 /**************************
725 * CALCULATE INTERACTIONS *
726 **************************/
728 if (gmx_mm_any_lt(rsq00,rcutoff2))
731 /* LENNARD-JONES DISPERSION/REPULSION */
733 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
734 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
735 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
736 vvdw = _mm_msub_pd(_mm_nmacc_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
737 _mm_mul_pd(_mm_nmacc_pd( c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
738 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
740 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
742 /* Update potential sum for this i atom from the interaction with this j atom. */
743 vvdw = _mm_and_pd(vvdw,cutoff_mask);
744 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
745 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
749 fscal = _mm_and_pd(fscal,cutoff_mask);
751 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
753 /* Update vectorial force */
754 fix0 = _mm_macc_pd(dx00,fscal,fix0);
755 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
756 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
758 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
759 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
760 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
764 /**************************
765 * CALCULATE INTERACTIONS *
766 **************************/
768 if (gmx_mm_any_lt(rsq11,rcutoff2))
771 /* REACTION-FIELD ELECTROSTATICS */
772 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_macc_pd(krf,rsq11,rinv11),crf));
773 felec = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
775 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
777 /* Update potential sum for this i atom from the interaction with this j atom. */
778 velec = _mm_and_pd(velec,cutoff_mask);
779 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
780 velecsum = _mm_add_pd(velecsum,velec);
784 fscal = _mm_and_pd(fscal,cutoff_mask);
786 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
788 /* Update vectorial force */
789 fix1 = _mm_macc_pd(dx11,fscal,fix1);
790 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
791 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
793 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
794 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
795 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
799 /**************************
800 * CALCULATE INTERACTIONS *
801 **************************/
803 if (gmx_mm_any_lt(rsq12,rcutoff2))
806 /* REACTION-FIELD ELECTROSTATICS */
807 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_macc_pd(krf,rsq12,rinv12),crf));
808 felec = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
810 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
812 /* Update potential sum for this i atom from the interaction with this j atom. */
813 velec = _mm_and_pd(velec,cutoff_mask);
814 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
815 velecsum = _mm_add_pd(velecsum,velec);
819 fscal = _mm_and_pd(fscal,cutoff_mask);
821 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
823 /* Update vectorial force */
824 fix1 = _mm_macc_pd(dx12,fscal,fix1);
825 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
826 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
828 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
829 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
830 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
834 /**************************
835 * CALCULATE INTERACTIONS *
836 **************************/
838 if (gmx_mm_any_lt(rsq13,rcutoff2))
841 /* REACTION-FIELD ELECTROSTATICS */
842 velec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_macc_pd(krf,rsq13,rinv13),crf));
843 felec = _mm_mul_pd(qq13,_mm_msub_pd(rinv13,rinvsq13,krf2));
845 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
847 /* Update potential sum for this i atom from the interaction with this j atom. */
848 velec = _mm_and_pd(velec,cutoff_mask);
849 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
850 velecsum = _mm_add_pd(velecsum,velec);
854 fscal = _mm_and_pd(fscal,cutoff_mask);
856 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
858 /* Update vectorial force */
859 fix1 = _mm_macc_pd(dx13,fscal,fix1);
860 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
861 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
863 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
864 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
865 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
869 /**************************
870 * CALCULATE INTERACTIONS *
871 **************************/
873 if (gmx_mm_any_lt(rsq21,rcutoff2))
876 /* REACTION-FIELD ELECTROSTATICS */
877 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_macc_pd(krf,rsq21,rinv21),crf));
878 felec = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
880 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
882 /* Update potential sum for this i atom from the interaction with this j atom. */
883 velec = _mm_and_pd(velec,cutoff_mask);
884 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
885 velecsum = _mm_add_pd(velecsum,velec);
889 fscal = _mm_and_pd(fscal,cutoff_mask);
891 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
893 /* Update vectorial force */
894 fix2 = _mm_macc_pd(dx21,fscal,fix2);
895 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
896 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
898 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
899 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
900 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
904 /**************************
905 * CALCULATE INTERACTIONS *
906 **************************/
908 if (gmx_mm_any_lt(rsq22,rcutoff2))
911 /* REACTION-FIELD ELECTROSTATICS */
912 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_macc_pd(krf,rsq22,rinv22),crf));
913 felec = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
915 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
917 /* Update potential sum for this i atom from the interaction with this j atom. */
918 velec = _mm_and_pd(velec,cutoff_mask);
919 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
920 velecsum = _mm_add_pd(velecsum,velec);
924 fscal = _mm_and_pd(fscal,cutoff_mask);
926 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
928 /* Update vectorial force */
929 fix2 = _mm_macc_pd(dx22,fscal,fix2);
930 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
931 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
933 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
934 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
935 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
939 /**************************
940 * CALCULATE INTERACTIONS *
941 **************************/
943 if (gmx_mm_any_lt(rsq23,rcutoff2))
946 /* REACTION-FIELD ELECTROSTATICS */
947 velec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_macc_pd(krf,rsq23,rinv23),crf));
948 felec = _mm_mul_pd(qq23,_mm_msub_pd(rinv23,rinvsq23,krf2));
950 cutoff_mask = _mm_cmplt_pd(rsq23,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 /* Update vectorial force */
964 fix2 = _mm_macc_pd(dx23,fscal,fix2);
965 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
966 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
968 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
969 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
970 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
974 /**************************
975 * CALCULATE INTERACTIONS *
976 **************************/
978 if (gmx_mm_any_lt(rsq31,rcutoff2))
981 /* REACTION-FIELD ELECTROSTATICS */
982 velec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_macc_pd(krf,rsq31,rinv31),crf));
983 felec = _mm_mul_pd(qq31,_mm_msub_pd(rinv31,rinvsq31,krf2));
985 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
987 /* Update potential sum for this i atom from the interaction with this j atom. */
988 velec = _mm_and_pd(velec,cutoff_mask);
989 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
990 velecsum = _mm_add_pd(velecsum,velec);
994 fscal = _mm_and_pd(fscal,cutoff_mask);
996 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
998 /* Update vectorial force */
999 fix3 = _mm_macc_pd(dx31,fscal,fix3);
1000 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
1001 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
1003 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
1004 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
1005 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
1009 /**************************
1010 * CALCULATE INTERACTIONS *
1011 **************************/
1013 if (gmx_mm_any_lt(rsq32,rcutoff2))
1016 /* REACTION-FIELD ELECTROSTATICS */
1017 velec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_macc_pd(krf,rsq32,rinv32),crf));
1018 felec = _mm_mul_pd(qq32,_mm_msub_pd(rinv32,rinvsq32,krf2));
1020 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
1022 /* Update potential sum for this i atom from the interaction with this j atom. */
1023 velec = _mm_and_pd(velec,cutoff_mask);
1024 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1025 velecsum = _mm_add_pd(velecsum,velec);
1029 fscal = _mm_and_pd(fscal,cutoff_mask);
1031 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1033 /* Update vectorial force */
1034 fix3 = _mm_macc_pd(dx32,fscal,fix3);
1035 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
1036 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
1038 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
1039 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
1040 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
1044 /**************************
1045 * CALCULATE INTERACTIONS *
1046 **************************/
1048 if (gmx_mm_any_lt(rsq33,rcutoff2))
1051 /* REACTION-FIELD ELECTROSTATICS */
1052 velec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_macc_pd(krf,rsq33,rinv33),crf));
1053 felec = _mm_mul_pd(qq33,_mm_msub_pd(rinv33,rinvsq33,krf2));
1055 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
1057 /* Update potential sum for this i atom from the interaction with this j atom. */
1058 velec = _mm_and_pd(velec,cutoff_mask);
1059 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1060 velecsum = _mm_add_pd(velecsum,velec);
1064 fscal = _mm_and_pd(fscal,cutoff_mask);
1066 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1068 /* Update vectorial force */
1069 fix3 = _mm_macc_pd(dx33,fscal,fix3);
1070 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
1071 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
1073 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
1074 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
1075 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
1079 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1081 /* Inner loop uses 398 flops */
1084 /* End of innermost loop */
1086 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1087 f+i_coord_offset,fshift+i_shift_offset);
1090 /* Update potential energies */
1091 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1092 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1094 /* Increment number of inner iterations */
1095 inneriter += j_index_end - j_index_start;
1097 /* Outer loop uses 26 flops */
1100 /* Increment number of outer iterations */
1103 /* Update outer/inner flops */
1105 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*398);
1108 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_F_avx_128_fma_double
1109 * Electrostatics interaction: ReactionField
1110 * VdW interaction: LennardJones
1111 * Geometry: Water4-Water4
1112 * Calculate force/pot: Force
1115 nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_F_avx_128_fma_double
1116 (t_nblist * gmx_restrict nlist,
1117 rvec * gmx_restrict xx,
1118 rvec * gmx_restrict ff,
1119 t_forcerec * gmx_restrict fr,
1120 t_mdatoms * gmx_restrict mdatoms,
1121 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1122 t_nrnb * gmx_restrict nrnb)
1124 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1125 * just 0 for non-waters.
1126 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1127 * jnr indices corresponding to data put in the four positions in the SIMD register.
1129 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1130 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1132 int j_coord_offsetA,j_coord_offsetB;
1133 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1134 real rcutoff_scalar;
1135 real *shiftvec,*fshift,*x,*f;
1136 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1138 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1140 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1142 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1144 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1145 int vdwjidx0A,vdwjidx0B;
1146 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1147 int vdwjidx1A,vdwjidx1B;
1148 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1149 int vdwjidx2A,vdwjidx2B;
1150 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1151 int vdwjidx3A,vdwjidx3B;
1152 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1153 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1154 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1155 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1156 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1157 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1158 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1159 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1160 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1161 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1162 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1163 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
1166 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1169 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
1170 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
1171 __m128d dummy_mask,cutoff_mask;
1172 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1173 __m128d one = _mm_set1_pd(1.0);
1174 __m128d two = _mm_set1_pd(2.0);
1180 jindex = nlist->jindex;
1182 shiftidx = nlist->shift;
1184 shiftvec = fr->shift_vec[0];
1185 fshift = fr->fshift[0];
1186 facel = _mm_set1_pd(fr->epsfac);
1187 charge = mdatoms->chargeA;
1188 krf = _mm_set1_pd(fr->ic->k_rf);
1189 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
1190 crf = _mm_set1_pd(fr->ic->c_rf);
1191 nvdwtype = fr->ntype;
1192 vdwparam = fr->nbfp;
1193 vdwtype = mdatoms->typeA;
1195 /* Setup water-specific parameters */
1196 inr = nlist->iinr[0];
1197 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1198 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1199 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
1200 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1202 jq1 = _mm_set1_pd(charge[inr+1]);
1203 jq2 = _mm_set1_pd(charge[inr+2]);
1204 jq3 = _mm_set1_pd(charge[inr+3]);
1205 vdwjidx0A = 2*vdwtype[inr+0];
1206 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1207 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1208 qq11 = _mm_mul_pd(iq1,jq1);
1209 qq12 = _mm_mul_pd(iq1,jq2);
1210 qq13 = _mm_mul_pd(iq1,jq3);
1211 qq21 = _mm_mul_pd(iq2,jq1);
1212 qq22 = _mm_mul_pd(iq2,jq2);
1213 qq23 = _mm_mul_pd(iq2,jq3);
1214 qq31 = _mm_mul_pd(iq3,jq1);
1215 qq32 = _mm_mul_pd(iq3,jq2);
1216 qq33 = _mm_mul_pd(iq3,jq3);
1218 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1219 rcutoff_scalar = fr->rcoulomb;
1220 rcutoff = _mm_set1_pd(rcutoff_scalar);
1221 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
1223 sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
1224 rvdw = _mm_set1_pd(fr->rvdw);
1226 /* Avoid stupid compiler warnings */
1228 j_coord_offsetA = 0;
1229 j_coord_offsetB = 0;
1234 /* Start outer loop over neighborlists */
1235 for(iidx=0; iidx<nri; iidx++)
1237 /* Load shift vector for this list */
1238 i_shift_offset = DIM*shiftidx[iidx];
1240 /* Load limits for loop over neighbors */
1241 j_index_start = jindex[iidx];
1242 j_index_end = jindex[iidx+1];
1244 /* Get outer coordinate index */
1246 i_coord_offset = DIM*inr;
1248 /* Load i particle coords and add shift vector */
1249 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1250 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1252 fix0 = _mm_setzero_pd();
1253 fiy0 = _mm_setzero_pd();
1254 fiz0 = _mm_setzero_pd();
1255 fix1 = _mm_setzero_pd();
1256 fiy1 = _mm_setzero_pd();
1257 fiz1 = _mm_setzero_pd();
1258 fix2 = _mm_setzero_pd();
1259 fiy2 = _mm_setzero_pd();
1260 fiz2 = _mm_setzero_pd();
1261 fix3 = _mm_setzero_pd();
1262 fiy3 = _mm_setzero_pd();
1263 fiz3 = _mm_setzero_pd();
1265 /* Start inner kernel loop */
1266 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1269 /* Get j neighbor index, and coordinate index */
1271 jnrB = jjnr[jidx+1];
1272 j_coord_offsetA = DIM*jnrA;
1273 j_coord_offsetB = DIM*jnrB;
1275 /* load j atom coordinates */
1276 gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1277 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1278 &jy2,&jz2,&jx3,&jy3,&jz3);
1280 /* Calculate displacement vector */
1281 dx00 = _mm_sub_pd(ix0,jx0);
1282 dy00 = _mm_sub_pd(iy0,jy0);
1283 dz00 = _mm_sub_pd(iz0,jz0);
1284 dx11 = _mm_sub_pd(ix1,jx1);
1285 dy11 = _mm_sub_pd(iy1,jy1);
1286 dz11 = _mm_sub_pd(iz1,jz1);
1287 dx12 = _mm_sub_pd(ix1,jx2);
1288 dy12 = _mm_sub_pd(iy1,jy2);
1289 dz12 = _mm_sub_pd(iz1,jz2);
1290 dx13 = _mm_sub_pd(ix1,jx3);
1291 dy13 = _mm_sub_pd(iy1,jy3);
1292 dz13 = _mm_sub_pd(iz1,jz3);
1293 dx21 = _mm_sub_pd(ix2,jx1);
1294 dy21 = _mm_sub_pd(iy2,jy1);
1295 dz21 = _mm_sub_pd(iz2,jz1);
1296 dx22 = _mm_sub_pd(ix2,jx2);
1297 dy22 = _mm_sub_pd(iy2,jy2);
1298 dz22 = _mm_sub_pd(iz2,jz2);
1299 dx23 = _mm_sub_pd(ix2,jx3);
1300 dy23 = _mm_sub_pd(iy2,jy3);
1301 dz23 = _mm_sub_pd(iz2,jz3);
1302 dx31 = _mm_sub_pd(ix3,jx1);
1303 dy31 = _mm_sub_pd(iy3,jy1);
1304 dz31 = _mm_sub_pd(iz3,jz1);
1305 dx32 = _mm_sub_pd(ix3,jx2);
1306 dy32 = _mm_sub_pd(iy3,jy2);
1307 dz32 = _mm_sub_pd(iz3,jz2);
1308 dx33 = _mm_sub_pd(ix3,jx3);
1309 dy33 = _mm_sub_pd(iy3,jy3);
1310 dz33 = _mm_sub_pd(iz3,jz3);
1312 /* Calculate squared distance and things based on it */
1313 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1314 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1315 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1316 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1317 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1318 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1319 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1320 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1321 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1322 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1324 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1325 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1326 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1327 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1328 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1329 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1330 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1331 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1332 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1334 rinvsq00 = gmx_mm_inv_pd(rsq00);
1335 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1336 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1337 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1338 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1339 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1340 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1341 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1342 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1343 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1345 fjx0 = _mm_setzero_pd();
1346 fjy0 = _mm_setzero_pd();
1347 fjz0 = _mm_setzero_pd();
1348 fjx1 = _mm_setzero_pd();
1349 fjy1 = _mm_setzero_pd();
1350 fjz1 = _mm_setzero_pd();
1351 fjx2 = _mm_setzero_pd();
1352 fjy2 = _mm_setzero_pd();
1353 fjz2 = _mm_setzero_pd();
1354 fjx3 = _mm_setzero_pd();
1355 fjy3 = _mm_setzero_pd();
1356 fjz3 = _mm_setzero_pd();
1358 /**************************
1359 * CALCULATE INTERACTIONS *
1360 **************************/
1362 if (gmx_mm_any_lt(rsq00,rcutoff2))
1365 /* LENNARD-JONES DISPERSION/REPULSION */
1367 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1368 fvdw = _mm_mul_pd(_mm_msub_pd(c12_00,rinvsix,c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1370 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1374 fscal = _mm_and_pd(fscal,cutoff_mask);
1376 /* Update vectorial force */
1377 fix0 = _mm_macc_pd(dx00,fscal,fix0);
1378 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
1379 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
1381 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
1382 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
1383 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
1387 /**************************
1388 * CALCULATE INTERACTIONS *
1389 **************************/
1391 if (gmx_mm_any_lt(rsq11,rcutoff2))
1394 /* REACTION-FIELD ELECTROSTATICS */
1395 felec = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
1397 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
1401 fscal = _mm_and_pd(fscal,cutoff_mask);
1403 /* Update vectorial force */
1404 fix1 = _mm_macc_pd(dx11,fscal,fix1);
1405 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
1406 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
1408 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
1409 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
1410 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
1414 /**************************
1415 * CALCULATE INTERACTIONS *
1416 **************************/
1418 if (gmx_mm_any_lt(rsq12,rcutoff2))
1421 /* REACTION-FIELD ELECTROSTATICS */
1422 felec = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
1424 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
1428 fscal = _mm_and_pd(fscal,cutoff_mask);
1430 /* Update vectorial force */
1431 fix1 = _mm_macc_pd(dx12,fscal,fix1);
1432 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
1433 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
1435 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
1436 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
1437 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
1441 /**************************
1442 * CALCULATE INTERACTIONS *
1443 **************************/
1445 if (gmx_mm_any_lt(rsq13,rcutoff2))
1448 /* REACTION-FIELD ELECTROSTATICS */
1449 felec = _mm_mul_pd(qq13,_mm_msub_pd(rinv13,rinvsq13,krf2));
1451 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
1455 fscal = _mm_and_pd(fscal,cutoff_mask);
1457 /* Update vectorial force */
1458 fix1 = _mm_macc_pd(dx13,fscal,fix1);
1459 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
1460 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
1462 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
1463 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
1464 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
1468 /**************************
1469 * CALCULATE INTERACTIONS *
1470 **************************/
1472 if (gmx_mm_any_lt(rsq21,rcutoff2))
1475 /* REACTION-FIELD ELECTROSTATICS */
1476 felec = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
1478 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
1482 fscal = _mm_and_pd(fscal,cutoff_mask);
1484 /* Update vectorial force */
1485 fix2 = _mm_macc_pd(dx21,fscal,fix2);
1486 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
1487 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
1489 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
1490 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
1491 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
1495 /**************************
1496 * CALCULATE INTERACTIONS *
1497 **************************/
1499 if (gmx_mm_any_lt(rsq22,rcutoff2))
1502 /* REACTION-FIELD ELECTROSTATICS */
1503 felec = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
1505 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1509 fscal = _mm_and_pd(fscal,cutoff_mask);
1511 /* Update vectorial force */
1512 fix2 = _mm_macc_pd(dx22,fscal,fix2);
1513 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
1514 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
1516 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
1517 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
1518 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
1522 /**************************
1523 * CALCULATE INTERACTIONS *
1524 **************************/
1526 if (gmx_mm_any_lt(rsq23,rcutoff2))
1529 /* REACTION-FIELD ELECTROSTATICS */
1530 felec = _mm_mul_pd(qq23,_mm_msub_pd(rinv23,rinvsq23,krf2));
1532 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
1536 fscal = _mm_and_pd(fscal,cutoff_mask);
1538 /* Update vectorial force */
1539 fix2 = _mm_macc_pd(dx23,fscal,fix2);
1540 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
1541 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
1543 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
1544 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
1545 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
1549 /**************************
1550 * CALCULATE INTERACTIONS *
1551 **************************/
1553 if (gmx_mm_any_lt(rsq31,rcutoff2))
1556 /* REACTION-FIELD ELECTROSTATICS */
1557 felec = _mm_mul_pd(qq31,_mm_msub_pd(rinv31,rinvsq31,krf2));
1559 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
1563 fscal = _mm_and_pd(fscal,cutoff_mask);
1565 /* Update vectorial force */
1566 fix3 = _mm_macc_pd(dx31,fscal,fix3);
1567 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
1568 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
1570 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
1571 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
1572 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
1576 /**************************
1577 * CALCULATE INTERACTIONS *
1578 **************************/
1580 if (gmx_mm_any_lt(rsq32,rcutoff2))
1583 /* REACTION-FIELD ELECTROSTATICS */
1584 felec = _mm_mul_pd(qq32,_mm_msub_pd(rinv32,rinvsq32,krf2));
1586 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
1590 fscal = _mm_and_pd(fscal,cutoff_mask);
1592 /* Update vectorial force */
1593 fix3 = _mm_macc_pd(dx32,fscal,fix3);
1594 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
1595 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
1597 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
1598 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
1599 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
1603 /**************************
1604 * CALCULATE INTERACTIONS *
1605 **************************/
1607 if (gmx_mm_any_lt(rsq33,rcutoff2))
1610 /* REACTION-FIELD ELECTROSTATICS */
1611 felec = _mm_mul_pd(qq33,_mm_msub_pd(rinv33,rinvsq33,krf2));
1613 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
1617 fscal = _mm_and_pd(fscal,cutoff_mask);
1619 /* Update vectorial force */
1620 fix3 = _mm_macc_pd(dx33,fscal,fix3);
1621 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
1622 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
1624 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
1625 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
1626 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
1630 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);
1632 /* Inner loop uses 333 flops */
1635 if(jidx<j_index_end)
1639 j_coord_offsetA = DIM*jnrA;
1641 /* load j atom coordinates */
1642 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1643 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1644 &jy2,&jz2,&jx3,&jy3,&jz3);
1646 /* Calculate displacement vector */
1647 dx00 = _mm_sub_pd(ix0,jx0);
1648 dy00 = _mm_sub_pd(iy0,jy0);
1649 dz00 = _mm_sub_pd(iz0,jz0);
1650 dx11 = _mm_sub_pd(ix1,jx1);
1651 dy11 = _mm_sub_pd(iy1,jy1);
1652 dz11 = _mm_sub_pd(iz1,jz1);
1653 dx12 = _mm_sub_pd(ix1,jx2);
1654 dy12 = _mm_sub_pd(iy1,jy2);
1655 dz12 = _mm_sub_pd(iz1,jz2);
1656 dx13 = _mm_sub_pd(ix1,jx3);
1657 dy13 = _mm_sub_pd(iy1,jy3);
1658 dz13 = _mm_sub_pd(iz1,jz3);
1659 dx21 = _mm_sub_pd(ix2,jx1);
1660 dy21 = _mm_sub_pd(iy2,jy1);
1661 dz21 = _mm_sub_pd(iz2,jz1);
1662 dx22 = _mm_sub_pd(ix2,jx2);
1663 dy22 = _mm_sub_pd(iy2,jy2);
1664 dz22 = _mm_sub_pd(iz2,jz2);
1665 dx23 = _mm_sub_pd(ix2,jx3);
1666 dy23 = _mm_sub_pd(iy2,jy3);
1667 dz23 = _mm_sub_pd(iz2,jz3);
1668 dx31 = _mm_sub_pd(ix3,jx1);
1669 dy31 = _mm_sub_pd(iy3,jy1);
1670 dz31 = _mm_sub_pd(iz3,jz1);
1671 dx32 = _mm_sub_pd(ix3,jx2);
1672 dy32 = _mm_sub_pd(iy3,jy2);
1673 dz32 = _mm_sub_pd(iz3,jz2);
1674 dx33 = _mm_sub_pd(ix3,jx3);
1675 dy33 = _mm_sub_pd(iy3,jy3);
1676 dz33 = _mm_sub_pd(iz3,jz3);
1678 /* Calculate squared distance and things based on it */
1679 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1680 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1681 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1682 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1683 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1684 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1685 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1686 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1687 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1688 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1690 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1691 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1692 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1693 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1694 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1695 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1696 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1697 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1698 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1700 rinvsq00 = gmx_mm_inv_pd(rsq00);
1701 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1702 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1703 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1704 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1705 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1706 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1707 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1708 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1709 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1711 fjx0 = _mm_setzero_pd();
1712 fjy0 = _mm_setzero_pd();
1713 fjz0 = _mm_setzero_pd();
1714 fjx1 = _mm_setzero_pd();
1715 fjy1 = _mm_setzero_pd();
1716 fjz1 = _mm_setzero_pd();
1717 fjx2 = _mm_setzero_pd();
1718 fjy2 = _mm_setzero_pd();
1719 fjz2 = _mm_setzero_pd();
1720 fjx3 = _mm_setzero_pd();
1721 fjy3 = _mm_setzero_pd();
1722 fjz3 = _mm_setzero_pd();
1724 /**************************
1725 * CALCULATE INTERACTIONS *
1726 **************************/
1728 if (gmx_mm_any_lt(rsq00,rcutoff2))
1731 /* LENNARD-JONES DISPERSION/REPULSION */
1733 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1734 fvdw = _mm_mul_pd(_mm_msub_pd(c12_00,rinvsix,c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1736 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1740 fscal = _mm_and_pd(fscal,cutoff_mask);
1742 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1744 /* Update vectorial force */
1745 fix0 = _mm_macc_pd(dx00,fscal,fix0);
1746 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
1747 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
1749 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
1750 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
1751 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
1755 /**************************
1756 * CALCULATE INTERACTIONS *
1757 **************************/
1759 if (gmx_mm_any_lt(rsq11,rcutoff2))
1762 /* REACTION-FIELD ELECTROSTATICS */
1763 felec = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
1765 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
1769 fscal = _mm_and_pd(fscal,cutoff_mask);
1771 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1773 /* Update vectorial force */
1774 fix1 = _mm_macc_pd(dx11,fscal,fix1);
1775 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
1776 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
1778 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
1779 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
1780 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
1784 /**************************
1785 * CALCULATE INTERACTIONS *
1786 **************************/
1788 if (gmx_mm_any_lt(rsq12,rcutoff2))
1791 /* REACTION-FIELD ELECTROSTATICS */
1792 felec = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
1794 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
1798 fscal = _mm_and_pd(fscal,cutoff_mask);
1800 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1802 /* Update vectorial force */
1803 fix1 = _mm_macc_pd(dx12,fscal,fix1);
1804 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
1805 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
1807 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
1808 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
1809 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
1813 /**************************
1814 * CALCULATE INTERACTIONS *
1815 **************************/
1817 if (gmx_mm_any_lt(rsq13,rcutoff2))
1820 /* REACTION-FIELD ELECTROSTATICS */
1821 felec = _mm_mul_pd(qq13,_mm_msub_pd(rinv13,rinvsq13,krf2));
1823 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
1827 fscal = _mm_and_pd(fscal,cutoff_mask);
1829 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1831 /* Update vectorial force */
1832 fix1 = _mm_macc_pd(dx13,fscal,fix1);
1833 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
1834 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
1836 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
1837 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
1838 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
1842 /**************************
1843 * CALCULATE INTERACTIONS *
1844 **************************/
1846 if (gmx_mm_any_lt(rsq21,rcutoff2))
1849 /* REACTION-FIELD ELECTROSTATICS */
1850 felec = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
1852 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
1856 fscal = _mm_and_pd(fscal,cutoff_mask);
1858 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1860 /* Update vectorial force */
1861 fix2 = _mm_macc_pd(dx21,fscal,fix2);
1862 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
1863 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
1865 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
1866 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
1867 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
1871 /**************************
1872 * CALCULATE INTERACTIONS *
1873 **************************/
1875 if (gmx_mm_any_lt(rsq22,rcutoff2))
1878 /* REACTION-FIELD ELECTROSTATICS */
1879 felec = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
1881 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1885 fscal = _mm_and_pd(fscal,cutoff_mask);
1887 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1889 /* Update vectorial force */
1890 fix2 = _mm_macc_pd(dx22,fscal,fix2);
1891 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
1892 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
1894 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
1895 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
1896 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
1900 /**************************
1901 * CALCULATE INTERACTIONS *
1902 **************************/
1904 if (gmx_mm_any_lt(rsq23,rcutoff2))
1907 /* REACTION-FIELD ELECTROSTATICS */
1908 felec = _mm_mul_pd(qq23,_mm_msub_pd(rinv23,rinvsq23,krf2));
1910 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
1914 fscal = _mm_and_pd(fscal,cutoff_mask);
1916 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1918 /* Update vectorial force */
1919 fix2 = _mm_macc_pd(dx23,fscal,fix2);
1920 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
1921 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
1923 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
1924 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
1925 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
1929 /**************************
1930 * CALCULATE INTERACTIONS *
1931 **************************/
1933 if (gmx_mm_any_lt(rsq31,rcutoff2))
1936 /* REACTION-FIELD ELECTROSTATICS */
1937 felec = _mm_mul_pd(qq31,_mm_msub_pd(rinv31,rinvsq31,krf2));
1939 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
1943 fscal = _mm_and_pd(fscal,cutoff_mask);
1945 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1947 /* Update vectorial force */
1948 fix3 = _mm_macc_pd(dx31,fscal,fix3);
1949 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
1950 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
1952 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
1953 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
1954 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
1958 /**************************
1959 * CALCULATE INTERACTIONS *
1960 **************************/
1962 if (gmx_mm_any_lt(rsq32,rcutoff2))
1965 /* REACTION-FIELD ELECTROSTATICS */
1966 felec = _mm_mul_pd(qq32,_mm_msub_pd(rinv32,rinvsq32,krf2));
1968 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
1972 fscal = _mm_and_pd(fscal,cutoff_mask);
1974 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1976 /* Update vectorial force */
1977 fix3 = _mm_macc_pd(dx32,fscal,fix3);
1978 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
1979 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
1981 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
1982 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
1983 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
1987 /**************************
1988 * CALCULATE INTERACTIONS *
1989 **************************/
1991 if (gmx_mm_any_lt(rsq33,rcutoff2))
1994 /* REACTION-FIELD ELECTROSTATICS */
1995 felec = _mm_mul_pd(qq33,_mm_msub_pd(rinv33,rinvsq33,krf2));
1997 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
2001 fscal = _mm_and_pd(fscal,cutoff_mask);
2003 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2005 /* Update vectorial force */
2006 fix3 = _mm_macc_pd(dx33,fscal,fix3);
2007 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
2008 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
2010 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
2011 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
2012 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
2016 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2018 /* Inner loop uses 333 flops */
2021 /* End of innermost loop */
2023 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2024 f+i_coord_offset,fshift+i_shift_offset);
2026 /* Increment number of inner iterations */
2027 inneriter += j_index_end - j_index_start;
2029 /* Outer loop uses 24 flops */
2032 /* Increment number of outer iterations */
2035 /* Update outer/inner flops */
2037 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*333);