2 * Note: this file was generated by the Gromacs avx_128_fma_double kernel generator.
4 * This source code is part of
8 * Copyright (c) 2001-2012, The GROMACS Development Team
10 * Gromacs is a library for molecular simulation and trajectory analysis,
11 * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
12 * a full list of developers and information, check out http://www.gromacs.org
14 * This program is free software; you can redistribute it and/or modify it under
15 * the terms of the GNU Lesser General Public License as published by the Free
16 * Software Foundation; either version 2 of the License, or (at your option) any
19 * To help fund GROMACS development, we humbly ask that you cite
20 * the papers people have written on it - you can find them on the website.
28 #include "../nb_kernel.h"
29 #include "types/simple.h"
33 #include "gmx_math_x86_avx_128_fma_double.h"
34 #include "kernelutil_x86_avx_128_fma_double.h"
37 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_GeomW3W3_VF_avx_128_fma_double
38 * Electrostatics interaction: ReactionField
39 * VdW interaction: LennardJones
40 * Geometry: Water3-Water3
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecRFCut_VdwLJSh_GeomW3W3_VF_avx_128_fma_double
45 (t_nblist * gmx_restrict nlist,
46 rvec * gmx_restrict xx,
47 rvec * gmx_restrict ff,
48 t_forcerec * gmx_restrict fr,
49 t_mdatoms * gmx_restrict mdatoms,
50 nb_kernel_data_t * gmx_restrict kernel_data,
51 t_nrnb * gmx_restrict nrnb)
53 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
54 * just 0 for non-waters.
55 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
56 * jnr indices corresponding to data put in the four positions in the SIMD register.
58 int i_shift_offset,i_coord_offset,outeriter,inneriter;
59 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
61 int j_coord_offsetA,j_coord_offsetB;
62 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
64 real *shiftvec,*fshift,*x,*f;
65 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
67 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
69 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
71 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
72 int vdwjidx0A,vdwjidx0B;
73 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
74 int vdwjidx1A,vdwjidx1B;
75 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
76 int vdwjidx2A,vdwjidx2B;
77 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
78 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
79 __m128d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
80 __m128d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
81 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
82 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
83 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
84 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
85 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
86 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
87 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
90 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
93 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
94 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
95 __m128d dummy_mask,cutoff_mask;
96 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
97 __m128d one = _mm_set1_pd(1.0);
98 __m128d two = _mm_set1_pd(2.0);
104 jindex = nlist->jindex;
106 shiftidx = nlist->shift;
108 shiftvec = fr->shift_vec[0];
109 fshift = fr->fshift[0];
110 facel = _mm_set1_pd(fr->epsfac);
111 charge = mdatoms->chargeA;
112 krf = _mm_set1_pd(fr->ic->k_rf);
113 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
114 crf = _mm_set1_pd(fr->ic->c_rf);
115 nvdwtype = fr->ntype;
117 vdwtype = mdatoms->typeA;
119 /* Setup water-specific parameters */
120 inr = nlist->iinr[0];
121 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
122 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
123 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
124 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
126 jq0 = _mm_set1_pd(charge[inr+0]);
127 jq1 = _mm_set1_pd(charge[inr+1]);
128 jq2 = _mm_set1_pd(charge[inr+2]);
129 vdwjidx0A = 2*vdwtype[inr+0];
130 qq00 = _mm_mul_pd(iq0,jq0);
131 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
132 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
133 qq01 = _mm_mul_pd(iq0,jq1);
134 qq02 = _mm_mul_pd(iq0,jq2);
135 qq10 = _mm_mul_pd(iq1,jq0);
136 qq11 = _mm_mul_pd(iq1,jq1);
137 qq12 = _mm_mul_pd(iq1,jq2);
138 qq20 = _mm_mul_pd(iq2,jq0);
139 qq21 = _mm_mul_pd(iq2,jq1);
140 qq22 = _mm_mul_pd(iq2,jq2);
142 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
143 rcutoff_scalar = fr->rcoulomb;
144 rcutoff = _mm_set1_pd(rcutoff_scalar);
145 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
147 sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
148 rvdw = _mm_set1_pd(fr->rvdw);
150 /* Avoid stupid compiler warnings */
158 /* Start outer loop over neighborlists */
159 for(iidx=0; iidx<nri; iidx++)
161 /* Load shift vector for this list */
162 i_shift_offset = DIM*shiftidx[iidx];
164 /* Load limits for loop over neighbors */
165 j_index_start = jindex[iidx];
166 j_index_end = jindex[iidx+1];
168 /* Get outer coordinate index */
170 i_coord_offset = DIM*inr;
172 /* Load i particle coords and add shift vector */
173 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
174 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
176 fix0 = _mm_setzero_pd();
177 fiy0 = _mm_setzero_pd();
178 fiz0 = _mm_setzero_pd();
179 fix1 = _mm_setzero_pd();
180 fiy1 = _mm_setzero_pd();
181 fiz1 = _mm_setzero_pd();
182 fix2 = _mm_setzero_pd();
183 fiy2 = _mm_setzero_pd();
184 fiz2 = _mm_setzero_pd();
186 /* Reset potential sums */
187 velecsum = _mm_setzero_pd();
188 vvdwsum = _mm_setzero_pd();
190 /* Start inner kernel loop */
191 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
194 /* Get j neighbor index, and coordinate index */
197 j_coord_offsetA = DIM*jnrA;
198 j_coord_offsetB = DIM*jnrB;
200 /* load j atom coordinates */
201 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
202 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
204 /* Calculate displacement vector */
205 dx00 = _mm_sub_pd(ix0,jx0);
206 dy00 = _mm_sub_pd(iy0,jy0);
207 dz00 = _mm_sub_pd(iz0,jz0);
208 dx01 = _mm_sub_pd(ix0,jx1);
209 dy01 = _mm_sub_pd(iy0,jy1);
210 dz01 = _mm_sub_pd(iz0,jz1);
211 dx02 = _mm_sub_pd(ix0,jx2);
212 dy02 = _mm_sub_pd(iy0,jy2);
213 dz02 = _mm_sub_pd(iz0,jz2);
214 dx10 = _mm_sub_pd(ix1,jx0);
215 dy10 = _mm_sub_pd(iy1,jy0);
216 dz10 = _mm_sub_pd(iz1,jz0);
217 dx11 = _mm_sub_pd(ix1,jx1);
218 dy11 = _mm_sub_pd(iy1,jy1);
219 dz11 = _mm_sub_pd(iz1,jz1);
220 dx12 = _mm_sub_pd(ix1,jx2);
221 dy12 = _mm_sub_pd(iy1,jy2);
222 dz12 = _mm_sub_pd(iz1,jz2);
223 dx20 = _mm_sub_pd(ix2,jx0);
224 dy20 = _mm_sub_pd(iy2,jy0);
225 dz20 = _mm_sub_pd(iz2,jz0);
226 dx21 = _mm_sub_pd(ix2,jx1);
227 dy21 = _mm_sub_pd(iy2,jy1);
228 dz21 = _mm_sub_pd(iz2,jz1);
229 dx22 = _mm_sub_pd(ix2,jx2);
230 dy22 = _mm_sub_pd(iy2,jy2);
231 dz22 = _mm_sub_pd(iz2,jz2);
233 /* Calculate squared distance and things based on it */
234 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
235 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
236 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
237 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
238 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
239 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
240 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
241 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
242 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
244 rinv00 = gmx_mm_invsqrt_pd(rsq00);
245 rinv01 = gmx_mm_invsqrt_pd(rsq01);
246 rinv02 = gmx_mm_invsqrt_pd(rsq02);
247 rinv10 = gmx_mm_invsqrt_pd(rsq10);
248 rinv11 = gmx_mm_invsqrt_pd(rsq11);
249 rinv12 = gmx_mm_invsqrt_pd(rsq12);
250 rinv20 = gmx_mm_invsqrt_pd(rsq20);
251 rinv21 = gmx_mm_invsqrt_pd(rsq21);
252 rinv22 = gmx_mm_invsqrt_pd(rsq22);
254 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
255 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
256 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
257 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
258 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
259 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
260 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
261 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
262 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
264 fjx0 = _mm_setzero_pd();
265 fjy0 = _mm_setzero_pd();
266 fjz0 = _mm_setzero_pd();
267 fjx1 = _mm_setzero_pd();
268 fjy1 = _mm_setzero_pd();
269 fjz1 = _mm_setzero_pd();
270 fjx2 = _mm_setzero_pd();
271 fjy2 = _mm_setzero_pd();
272 fjz2 = _mm_setzero_pd();
274 /**************************
275 * CALCULATE INTERACTIONS *
276 **************************/
278 if (gmx_mm_any_lt(rsq00,rcutoff2))
281 /* REACTION-FIELD ELECTROSTATICS */
282 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_macc_pd(krf,rsq00,rinv00),crf));
283 felec = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
285 /* LENNARD-JONES DISPERSION/REPULSION */
287 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
288 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
289 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
290 vvdw = _mm_msub_pd(_mm_nmacc_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
291 _mm_mul_pd(_mm_nmacc_pd( c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
292 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
294 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
296 /* Update potential sum for this i atom from the interaction with this j atom. */
297 velec = _mm_and_pd(velec,cutoff_mask);
298 velecsum = _mm_add_pd(velecsum,velec);
299 vvdw = _mm_and_pd(vvdw,cutoff_mask);
300 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
302 fscal = _mm_add_pd(felec,fvdw);
304 fscal = _mm_and_pd(fscal,cutoff_mask);
306 /* Update vectorial force */
307 fix0 = _mm_macc_pd(dx00,fscal,fix0);
308 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
309 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
311 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
312 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
313 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
317 /**************************
318 * CALCULATE INTERACTIONS *
319 **************************/
321 if (gmx_mm_any_lt(rsq01,rcutoff2))
324 /* REACTION-FIELD ELECTROSTATICS */
325 velec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_macc_pd(krf,rsq01,rinv01),crf));
326 felec = _mm_mul_pd(qq01,_mm_msub_pd(rinv01,rinvsq01,krf2));
328 cutoff_mask = _mm_cmplt_pd(rsq01,rcutoff2);
330 /* Update potential sum for this i atom from the interaction with this j atom. */
331 velec = _mm_and_pd(velec,cutoff_mask);
332 velecsum = _mm_add_pd(velecsum,velec);
336 fscal = _mm_and_pd(fscal,cutoff_mask);
338 /* Update vectorial force */
339 fix0 = _mm_macc_pd(dx01,fscal,fix0);
340 fiy0 = _mm_macc_pd(dy01,fscal,fiy0);
341 fiz0 = _mm_macc_pd(dz01,fscal,fiz0);
343 fjx1 = _mm_macc_pd(dx01,fscal,fjx1);
344 fjy1 = _mm_macc_pd(dy01,fscal,fjy1);
345 fjz1 = _mm_macc_pd(dz01,fscal,fjz1);
349 /**************************
350 * CALCULATE INTERACTIONS *
351 **************************/
353 if (gmx_mm_any_lt(rsq02,rcutoff2))
356 /* REACTION-FIELD ELECTROSTATICS */
357 velec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_macc_pd(krf,rsq02,rinv02),crf));
358 felec = _mm_mul_pd(qq02,_mm_msub_pd(rinv02,rinvsq02,krf2));
360 cutoff_mask = _mm_cmplt_pd(rsq02,rcutoff2);
362 /* Update potential sum for this i atom from the interaction with this j atom. */
363 velec = _mm_and_pd(velec,cutoff_mask);
364 velecsum = _mm_add_pd(velecsum,velec);
368 fscal = _mm_and_pd(fscal,cutoff_mask);
370 /* Update vectorial force */
371 fix0 = _mm_macc_pd(dx02,fscal,fix0);
372 fiy0 = _mm_macc_pd(dy02,fscal,fiy0);
373 fiz0 = _mm_macc_pd(dz02,fscal,fiz0);
375 fjx2 = _mm_macc_pd(dx02,fscal,fjx2);
376 fjy2 = _mm_macc_pd(dy02,fscal,fjy2);
377 fjz2 = _mm_macc_pd(dz02,fscal,fjz2);
381 /**************************
382 * CALCULATE INTERACTIONS *
383 **************************/
385 if (gmx_mm_any_lt(rsq10,rcutoff2))
388 /* REACTION-FIELD ELECTROSTATICS */
389 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_macc_pd(krf,rsq10,rinv10),crf));
390 felec = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
392 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
394 /* Update potential sum for this i atom from the interaction with this j atom. */
395 velec = _mm_and_pd(velec,cutoff_mask);
396 velecsum = _mm_add_pd(velecsum,velec);
400 fscal = _mm_and_pd(fscal,cutoff_mask);
402 /* Update vectorial force */
403 fix1 = _mm_macc_pd(dx10,fscal,fix1);
404 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
405 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
407 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
408 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
409 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
413 /**************************
414 * CALCULATE INTERACTIONS *
415 **************************/
417 if (gmx_mm_any_lt(rsq11,rcutoff2))
420 /* REACTION-FIELD ELECTROSTATICS */
421 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_macc_pd(krf,rsq11,rinv11),crf));
422 felec = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
424 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
426 /* Update potential sum for this i atom from the interaction with this j atom. */
427 velec = _mm_and_pd(velec,cutoff_mask);
428 velecsum = _mm_add_pd(velecsum,velec);
432 fscal = _mm_and_pd(fscal,cutoff_mask);
434 /* Update vectorial force */
435 fix1 = _mm_macc_pd(dx11,fscal,fix1);
436 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
437 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
439 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
440 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
441 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
445 /**************************
446 * CALCULATE INTERACTIONS *
447 **************************/
449 if (gmx_mm_any_lt(rsq12,rcutoff2))
452 /* REACTION-FIELD ELECTROSTATICS */
453 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_macc_pd(krf,rsq12,rinv12),crf));
454 felec = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
456 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
458 /* Update potential sum for this i atom from the interaction with this j atom. */
459 velec = _mm_and_pd(velec,cutoff_mask);
460 velecsum = _mm_add_pd(velecsum,velec);
464 fscal = _mm_and_pd(fscal,cutoff_mask);
466 /* Update vectorial force */
467 fix1 = _mm_macc_pd(dx12,fscal,fix1);
468 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
469 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
471 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
472 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
473 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
477 /**************************
478 * CALCULATE INTERACTIONS *
479 **************************/
481 if (gmx_mm_any_lt(rsq20,rcutoff2))
484 /* REACTION-FIELD ELECTROSTATICS */
485 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_macc_pd(krf,rsq20,rinv20),crf));
486 felec = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
488 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
490 /* Update potential sum for this i atom from the interaction with this j atom. */
491 velec = _mm_and_pd(velec,cutoff_mask);
492 velecsum = _mm_add_pd(velecsum,velec);
496 fscal = _mm_and_pd(fscal,cutoff_mask);
498 /* Update vectorial force */
499 fix2 = _mm_macc_pd(dx20,fscal,fix2);
500 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
501 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
503 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
504 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
505 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
509 /**************************
510 * CALCULATE INTERACTIONS *
511 **************************/
513 if (gmx_mm_any_lt(rsq21,rcutoff2))
516 /* REACTION-FIELD ELECTROSTATICS */
517 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_macc_pd(krf,rsq21,rinv21),crf));
518 felec = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
520 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
522 /* Update potential sum for this i atom from the interaction with this j atom. */
523 velec = _mm_and_pd(velec,cutoff_mask);
524 velecsum = _mm_add_pd(velecsum,velec);
528 fscal = _mm_and_pd(fscal,cutoff_mask);
530 /* Update vectorial force */
531 fix2 = _mm_macc_pd(dx21,fscal,fix2);
532 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
533 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
535 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
536 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
537 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
541 /**************************
542 * CALCULATE INTERACTIONS *
543 **************************/
545 if (gmx_mm_any_lt(rsq22,rcutoff2))
548 /* REACTION-FIELD ELECTROSTATICS */
549 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_macc_pd(krf,rsq22,rinv22),crf));
550 felec = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
552 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
554 /* Update potential sum for this i atom from the interaction with this j atom. */
555 velec = _mm_and_pd(velec,cutoff_mask);
556 velecsum = _mm_add_pd(velecsum,velec);
560 fscal = _mm_and_pd(fscal,cutoff_mask);
562 /* Update vectorial force */
563 fix2 = _mm_macc_pd(dx22,fscal,fix2);
564 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
565 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
567 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
568 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
569 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
573 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
575 /* Inner loop uses 369 flops */
582 j_coord_offsetA = DIM*jnrA;
584 /* load j atom coordinates */
585 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
586 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
588 /* Calculate displacement vector */
589 dx00 = _mm_sub_pd(ix0,jx0);
590 dy00 = _mm_sub_pd(iy0,jy0);
591 dz00 = _mm_sub_pd(iz0,jz0);
592 dx01 = _mm_sub_pd(ix0,jx1);
593 dy01 = _mm_sub_pd(iy0,jy1);
594 dz01 = _mm_sub_pd(iz0,jz1);
595 dx02 = _mm_sub_pd(ix0,jx2);
596 dy02 = _mm_sub_pd(iy0,jy2);
597 dz02 = _mm_sub_pd(iz0,jz2);
598 dx10 = _mm_sub_pd(ix1,jx0);
599 dy10 = _mm_sub_pd(iy1,jy0);
600 dz10 = _mm_sub_pd(iz1,jz0);
601 dx11 = _mm_sub_pd(ix1,jx1);
602 dy11 = _mm_sub_pd(iy1,jy1);
603 dz11 = _mm_sub_pd(iz1,jz1);
604 dx12 = _mm_sub_pd(ix1,jx2);
605 dy12 = _mm_sub_pd(iy1,jy2);
606 dz12 = _mm_sub_pd(iz1,jz2);
607 dx20 = _mm_sub_pd(ix2,jx0);
608 dy20 = _mm_sub_pd(iy2,jy0);
609 dz20 = _mm_sub_pd(iz2,jz0);
610 dx21 = _mm_sub_pd(ix2,jx1);
611 dy21 = _mm_sub_pd(iy2,jy1);
612 dz21 = _mm_sub_pd(iz2,jz1);
613 dx22 = _mm_sub_pd(ix2,jx2);
614 dy22 = _mm_sub_pd(iy2,jy2);
615 dz22 = _mm_sub_pd(iz2,jz2);
617 /* Calculate squared distance and things based on it */
618 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
619 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
620 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
621 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
622 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
623 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
624 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
625 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
626 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
628 rinv00 = gmx_mm_invsqrt_pd(rsq00);
629 rinv01 = gmx_mm_invsqrt_pd(rsq01);
630 rinv02 = gmx_mm_invsqrt_pd(rsq02);
631 rinv10 = gmx_mm_invsqrt_pd(rsq10);
632 rinv11 = gmx_mm_invsqrt_pd(rsq11);
633 rinv12 = gmx_mm_invsqrt_pd(rsq12);
634 rinv20 = gmx_mm_invsqrt_pd(rsq20);
635 rinv21 = gmx_mm_invsqrt_pd(rsq21);
636 rinv22 = gmx_mm_invsqrt_pd(rsq22);
638 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
639 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
640 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
641 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
642 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
643 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
644 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
645 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
646 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
648 fjx0 = _mm_setzero_pd();
649 fjy0 = _mm_setzero_pd();
650 fjz0 = _mm_setzero_pd();
651 fjx1 = _mm_setzero_pd();
652 fjy1 = _mm_setzero_pd();
653 fjz1 = _mm_setzero_pd();
654 fjx2 = _mm_setzero_pd();
655 fjy2 = _mm_setzero_pd();
656 fjz2 = _mm_setzero_pd();
658 /**************************
659 * CALCULATE INTERACTIONS *
660 **************************/
662 if (gmx_mm_any_lt(rsq00,rcutoff2))
665 /* REACTION-FIELD ELECTROSTATICS */
666 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_macc_pd(krf,rsq00,rinv00),crf));
667 felec = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
669 /* LENNARD-JONES DISPERSION/REPULSION */
671 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
672 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
673 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
674 vvdw = _mm_msub_pd(_mm_nmacc_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
675 _mm_mul_pd(_mm_nmacc_pd( c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
676 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
678 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
680 /* Update potential sum for this i atom from the interaction with this j atom. */
681 velec = _mm_and_pd(velec,cutoff_mask);
682 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
683 velecsum = _mm_add_pd(velecsum,velec);
684 vvdw = _mm_and_pd(vvdw,cutoff_mask);
685 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
686 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
688 fscal = _mm_add_pd(felec,fvdw);
690 fscal = _mm_and_pd(fscal,cutoff_mask);
692 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
694 /* Update vectorial force */
695 fix0 = _mm_macc_pd(dx00,fscal,fix0);
696 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
697 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
699 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
700 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
701 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
705 /**************************
706 * CALCULATE INTERACTIONS *
707 **************************/
709 if (gmx_mm_any_lt(rsq01,rcutoff2))
712 /* REACTION-FIELD ELECTROSTATICS */
713 velec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_macc_pd(krf,rsq01,rinv01),crf));
714 felec = _mm_mul_pd(qq01,_mm_msub_pd(rinv01,rinvsq01,krf2));
716 cutoff_mask = _mm_cmplt_pd(rsq01,rcutoff2);
718 /* Update potential sum for this i atom from the interaction with this j atom. */
719 velec = _mm_and_pd(velec,cutoff_mask);
720 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
721 velecsum = _mm_add_pd(velecsum,velec);
725 fscal = _mm_and_pd(fscal,cutoff_mask);
727 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
729 /* Update vectorial force */
730 fix0 = _mm_macc_pd(dx01,fscal,fix0);
731 fiy0 = _mm_macc_pd(dy01,fscal,fiy0);
732 fiz0 = _mm_macc_pd(dz01,fscal,fiz0);
734 fjx1 = _mm_macc_pd(dx01,fscal,fjx1);
735 fjy1 = _mm_macc_pd(dy01,fscal,fjy1);
736 fjz1 = _mm_macc_pd(dz01,fscal,fjz1);
740 /**************************
741 * CALCULATE INTERACTIONS *
742 **************************/
744 if (gmx_mm_any_lt(rsq02,rcutoff2))
747 /* REACTION-FIELD ELECTROSTATICS */
748 velec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_macc_pd(krf,rsq02,rinv02),crf));
749 felec = _mm_mul_pd(qq02,_mm_msub_pd(rinv02,rinvsq02,krf2));
751 cutoff_mask = _mm_cmplt_pd(rsq02,rcutoff2);
753 /* Update potential sum for this i atom from the interaction with this j atom. */
754 velec = _mm_and_pd(velec,cutoff_mask);
755 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
756 velecsum = _mm_add_pd(velecsum,velec);
760 fscal = _mm_and_pd(fscal,cutoff_mask);
762 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
764 /* Update vectorial force */
765 fix0 = _mm_macc_pd(dx02,fscal,fix0);
766 fiy0 = _mm_macc_pd(dy02,fscal,fiy0);
767 fiz0 = _mm_macc_pd(dz02,fscal,fiz0);
769 fjx2 = _mm_macc_pd(dx02,fscal,fjx2);
770 fjy2 = _mm_macc_pd(dy02,fscal,fjy2);
771 fjz2 = _mm_macc_pd(dz02,fscal,fjz2);
775 /**************************
776 * CALCULATE INTERACTIONS *
777 **************************/
779 if (gmx_mm_any_lt(rsq10,rcutoff2))
782 /* REACTION-FIELD ELECTROSTATICS */
783 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_macc_pd(krf,rsq10,rinv10),crf));
784 felec = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
786 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
788 /* Update potential sum for this i atom from the interaction with this j atom. */
789 velec = _mm_and_pd(velec,cutoff_mask);
790 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
791 velecsum = _mm_add_pd(velecsum,velec);
795 fscal = _mm_and_pd(fscal,cutoff_mask);
797 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
799 /* Update vectorial force */
800 fix1 = _mm_macc_pd(dx10,fscal,fix1);
801 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
802 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
804 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
805 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
806 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
810 /**************************
811 * CALCULATE INTERACTIONS *
812 **************************/
814 if (gmx_mm_any_lt(rsq11,rcutoff2))
817 /* REACTION-FIELD ELECTROSTATICS */
818 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_macc_pd(krf,rsq11,rinv11),crf));
819 felec = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
821 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
823 /* Update potential sum for this i atom from the interaction with this j atom. */
824 velec = _mm_and_pd(velec,cutoff_mask);
825 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
826 velecsum = _mm_add_pd(velecsum,velec);
830 fscal = _mm_and_pd(fscal,cutoff_mask);
832 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
834 /* Update vectorial force */
835 fix1 = _mm_macc_pd(dx11,fscal,fix1);
836 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
837 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
839 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
840 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
841 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
845 /**************************
846 * CALCULATE INTERACTIONS *
847 **************************/
849 if (gmx_mm_any_lt(rsq12,rcutoff2))
852 /* REACTION-FIELD ELECTROSTATICS */
853 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_macc_pd(krf,rsq12,rinv12),crf));
854 felec = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
856 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
858 /* Update potential sum for this i atom from the interaction with this j atom. */
859 velec = _mm_and_pd(velec,cutoff_mask);
860 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
861 velecsum = _mm_add_pd(velecsum,velec);
865 fscal = _mm_and_pd(fscal,cutoff_mask);
867 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
869 /* Update vectorial force */
870 fix1 = _mm_macc_pd(dx12,fscal,fix1);
871 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
872 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
874 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
875 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
876 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
880 /**************************
881 * CALCULATE INTERACTIONS *
882 **************************/
884 if (gmx_mm_any_lt(rsq20,rcutoff2))
887 /* REACTION-FIELD ELECTROSTATICS */
888 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_macc_pd(krf,rsq20,rinv20),crf));
889 felec = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
891 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
893 /* Update potential sum for this i atom from the interaction with this j atom. */
894 velec = _mm_and_pd(velec,cutoff_mask);
895 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
896 velecsum = _mm_add_pd(velecsum,velec);
900 fscal = _mm_and_pd(fscal,cutoff_mask);
902 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
904 /* Update vectorial force */
905 fix2 = _mm_macc_pd(dx20,fscal,fix2);
906 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
907 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
909 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
910 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
911 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
915 /**************************
916 * CALCULATE INTERACTIONS *
917 **************************/
919 if (gmx_mm_any_lt(rsq21,rcutoff2))
922 /* REACTION-FIELD ELECTROSTATICS */
923 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_macc_pd(krf,rsq21,rinv21),crf));
924 felec = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
926 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
928 /* Update potential sum for this i atom from the interaction with this j atom. */
929 velec = _mm_and_pd(velec,cutoff_mask);
930 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
931 velecsum = _mm_add_pd(velecsum,velec);
935 fscal = _mm_and_pd(fscal,cutoff_mask);
937 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
939 /* Update vectorial force */
940 fix2 = _mm_macc_pd(dx21,fscal,fix2);
941 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
942 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
944 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
945 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
946 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
950 /**************************
951 * CALCULATE INTERACTIONS *
952 **************************/
954 if (gmx_mm_any_lt(rsq22,rcutoff2))
957 /* REACTION-FIELD ELECTROSTATICS */
958 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_macc_pd(krf,rsq22,rinv22),crf));
959 felec = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
961 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
963 /* Update potential sum for this i atom from the interaction with this j atom. */
964 velec = _mm_and_pd(velec,cutoff_mask);
965 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
966 velecsum = _mm_add_pd(velecsum,velec);
970 fscal = _mm_and_pd(fscal,cutoff_mask);
972 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
974 /* Update vectorial force */
975 fix2 = _mm_macc_pd(dx22,fscal,fix2);
976 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
977 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
979 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
980 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
981 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
985 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
987 /* Inner loop uses 369 flops */
990 /* End of innermost loop */
992 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
993 f+i_coord_offset,fshift+i_shift_offset);
996 /* Update potential energies */
997 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
998 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1000 /* Increment number of inner iterations */
1001 inneriter += j_index_end - j_index_start;
1003 /* Outer loop uses 20 flops */
1006 /* Increment number of outer iterations */
1009 /* Update outer/inner flops */
1011 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*369);
1014 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_GeomW3W3_F_avx_128_fma_double
1015 * Electrostatics interaction: ReactionField
1016 * VdW interaction: LennardJones
1017 * Geometry: Water3-Water3
1018 * Calculate force/pot: Force
1021 nb_kernel_ElecRFCut_VdwLJSh_GeomW3W3_F_avx_128_fma_double
1022 (t_nblist * gmx_restrict nlist,
1023 rvec * gmx_restrict xx,
1024 rvec * gmx_restrict ff,
1025 t_forcerec * gmx_restrict fr,
1026 t_mdatoms * gmx_restrict mdatoms,
1027 nb_kernel_data_t * gmx_restrict kernel_data,
1028 t_nrnb * gmx_restrict nrnb)
1030 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1031 * just 0 for non-waters.
1032 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1033 * jnr indices corresponding to data put in the four positions in the SIMD register.
1035 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1036 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1038 int j_coord_offsetA,j_coord_offsetB;
1039 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1040 real rcutoff_scalar;
1041 real *shiftvec,*fshift,*x,*f;
1042 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1044 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1046 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1048 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1049 int vdwjidx0A,vdwjidx0B;
1050 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1051 int vdwjidx1A,vdwjidx1B;
1052 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1053 int vdwjidx2A,vdwjidx2B;
1054 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1055 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1056 __m128d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1057 __m128d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1058 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1059 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1060 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1061 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1062 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1063 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1064 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
1067 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1070 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
1071 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
1072 __m128d dummy_mask,cutoff_mask;
1073 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1074 __m128d one = _mm_set1_pd(1.0);
1075 __m128d two = _mm_set1_pd(2.0);
1081 jindex = nlist->jindex;
1083 shiftidx = nlist->shift;
1085 shiftvec = fr->shift_vec[0];
1086 fshift = fr->fshift[0];
1087 facel = _mm_set1_pd(fr->epsfac);
1088 charge = mdatoms->chargeA;
1089 krf = _mm_set1_pd(fr->ic->k_rf);
1090 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
1091 crf = _mm_set1_pd(fr->ic->c_rf);
1092 nvdwtype = fr->ntype;
1093 vdwparam = fr->nbfp;
1094 vdwtype = mdatoms->typeA;
1096 /* Setup water-specific parameters */
1097 inr = nlist->iinr[0];
1098 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
1099 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1100 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1101 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1103 jq0 = _mm_set1_pd(charge[inr+0]);
1104 jq1 = _mm_set1_pd(charge[inr+1]);
1105 jq2 = _mm_set1_pd(charge[inr+2]);
1106 vdwjidx0A = 2*vdwtype[inr+0];
1107 qq00 = _mm_mul_pd(iq0,jq0);
1108 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1109 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1110 qq01 = _mm_mul_pd(iq0,jq1);
1111 qq02 = _mm_mul_pd(iq0,jq2);
1112 qq10 = _mm_mul_pd(iq1,jq0);
1113 qq11 = _mm_mul_pd(iq1,jq1);
1114 qq12 = _mm_mul_pd(iq1,jq2);
1115 qq20 = _mm_mul_pd(iq2,jq0);
1116 qq21 = _mm_mul_pd(iq2,jq1);
1117 qq22 = _mm_mul_pd(iq2,jq2);
1119 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1120 rcutoff_scalar = fr->rcoulomb;
1121 rcutoff = _mm_set1_pd(rcutoff_scalar);
1122 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
1124 sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
1125 rvdw = _mm_set1_pd(fr->rvdw);
1127 /* Avoid stupid compiler warnings */
1129 j_coord_offsetA = 0;
1130 j_coord_offsetB = 0;
1135 /* Start outer loop over neighborlists */
1136 for(iidx=0; iidx<nri; iidx++)
1138 /* Load shift vector for this list */
1139 i_shift_offset = DIM*shiftidx[iidx];
1141 /* Load limits for loop over neighbors */
1142 j_index_start = jindex[iidx];
1143 j_index_end = jindex[iidx+1];
1145 /* Get outer coordinate index */
1147 i_coord_offset = DIM*inr;
1149 /* Load i particle coords and add shift vector */
1150 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1151 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1153 fix0 = _mm_setzero_pd();
1154 fiy0 = _mm_setzero_pd();
1155 fiz0 = _mm_setzero_pd();
1156 fix1 = _mm_setzero_pd();
1157 fiy1 = _mm_setzero_pd();
1158 fiz1 = _mm_setzero_pd();
1159 fix2 = _mm_setzero_pd();
1160 fiy2 = _mm_setzero_pd();
1161 fiz2 = _mm_setzero_pd();
1163 /* Start inner kernel loop */
1164 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1167 /* Get j neighbor index, and coordinate index */
1169 jnrB = jjnr[jidx+1];
1170 j_coord_offsetA = DIM*jnrA;
1171 j_coord_offsetB = DIM*jnrB;
1173 /* load j atom coordinates */
1174 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1175 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1177 /* Calculate displacement vector */
1178 dx00 = _mm_sub_pd(ix0,jx0);
1179 dy00 = _mm_sub_pd(iy0,jy0);
1180 dz00 = _mm_sub_pd(iz0,jz0);
1181 dx01 = _mm_sub_pd(ix0,jx1);
1182 dy01 = _mm_sub_pd(iy0,jy1);
1183 dz01 = _mm_sub_pd(iz0,jz1);
1184 dx02 = _mm_sub_pd(ix0,jx2);
1185 dy02 = _mm_sub_pd(iy0,jy2);
1186 dz02 = _mm_sub_pd(iz0,jz2);
1187 dx10 = _mm_sub_pd(ix1,jx0);
1188 dy10 = _mm_sub_pd(iy1,jy0);
1189 dz10 = _mm_sub_pd(iz1,jz0);
1190 dx11 = _mm_sub_pd(ix1,jx1);
1191 dy11 = _mm_sub_pd(iy1,jy1);
1192 dz11 = _mm_sub_pd(iz1,jz1);
1193 dx12 = _mm_sub_pd(ix1,jx2);
1194 dy12 = _mm_sub_pd(iy1,jy2);
1195 dz12 = _mm_sub_pd(iz1,jz2);
1196 dx20 = _mm_sub_pd(ix2,jx0);
1197 dy20 = _mm_sub_pd(iy2,jy0);
1198 dz20 = _mm_sub_pd(iz2,jz0);
1199 dx21 = _mm_sub_pd(ix2,jx1);
1200 dy21 = _mm_sub_pd(iy2,jy1);
1201 dz21 = _mm_sub_pd(iz2,jz1);
1202 dx22 = _mm_sub_pd(ix2,jx2);
1203 dy22 = _mm_sub_pd(iy2,jy2);
1204 dz22 = _mm_sub_pd(iz2,jz2);
1206 /* Calculate squared distance and things based on it */
1207 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1208 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1209 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1210 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1211 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1212 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1213 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1214 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1215 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1217 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1218 rinv01 = gmx_mm_invsqrt_pd(rsq01);
1219 rinv02 = gmx_mm_invsqrt_pd(rsq02);
1220 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1221 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1222 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1223 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1224 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1225 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1227 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1228 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
1229 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
1230 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1231 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1232 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1233 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1234 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1235 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1237 fjx0 = _mm_setzero_pd();
1238 fjy0 = _mm_setzero_pd();
1239 fjz0 = _mm_setzero_pd();
1240 fjx1 = _mm_setzero_pd();
1241 fjy1 = _mm_setzero_pd();
1242 fjz1 = _mm_setzero_pd();
1243 fjx2 = _mm_setzero_pd();
1244 fjy2 = _mm_setzero_pd();
1245 fjz2 = _mm_setzero_pd();
1247 /**************************
1248 * CALCULATE INTERACTIONS *
1249 **************************/
1251 if (gmx_mm_any_lt(rsq00,rcutoff2))
1254 /* REACTION-FIELD ELECTROSTATICS */
1255 felec = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
1257 /* LENNARD-JONES DISPERSION/REPULSION */
1259 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1260 fvdw = _mm_mul_pd(_mm_msub_pd(c12_00,rinvsix,c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1262 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1264 fscal = _mm_add_pd(felec,fvdw);
1266 fscal = _mm_and_pd(fscal,cutoff_mask);
1268 /* Update vectorial force */
1269 fix0 = _mm_macc_pd(dx00,fscal,fix0);
1270 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
1271 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
1273 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
1274 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
1275 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
1279 /**************************
1280 * CALCULATE INTERACTIONS *
1281 **************************/
1283 if (gmx_mm_any_lt(rsq01,rcutoff2))
1286 /* REACTION-FIELD ELECTROSTATICS */
1287 felec = _mm_mul_pd(qq01,_mm_msub_pd(rinv01,rinvsq01,krf2));
1289 cutoff_mask = _mm_cmplt_pd(rsq01,rcutoff2);
1293 fscal = _mm_and_pd(fscal,cutoff_mask);
1295 /* Update vectorial force */
1296 fix0 = _mm_macc_pd(dx01,fscal,fix0);
1297 fiy0 = _mm_macc_pd(dy01,fscal,fiy0);
1298 fiz0 = _mm_macc_pd(dz01,fscal,fiz0);
1300 fjx1 = _mm_macc_pd(dx01,fscal,fjx1);
1301 fjy1 = _mm_macc_pd(dy01,fscal,fjy1);
1302 fjz1 = _mm_macc_pd(dz01,fscal,fjz1);
1306 /**************************
1307 * CALCULATE INTERACTIONS *
1308 **************************/
1310 if (gmx_mm_any_lt(rsq02,rcutoff2))
1313 /* REACTION-FIELD ELECTROSTATICS */
1314 felec = _mm_mul_pd(qq02,_mm_msub_pd(rinv02,rinvsq02,krf2));
1316 cutoff_mask = _mm_cmplt_pd(rsq02,rcutoff2);
1320 fscal = _mm_and_pd(fscal,cutoff_mask);
1322 /* Update vectorial force */
1323 fix0 = _mm_macc_pd(dx02,fscal,fix0);
1324 fiy0 = _mm_macc_pd(dy02,fscal,fiy0);
1325 fiz0 = _mm_macc_pd(dz02,fscal,fiz0);
1327 fjx2 = _mm_macc_pd(dx02,fscal,fjx2);
1328 fjy2 = _mm_macc_pd(dy02,fscal,fjy2);
1329 fjz2 = _mm_macc_pd(dz02,fscal,fjz2);
1333 /**************************
1334 * CALCULATE INTERACTIONS *
1335 **************************/
1337 if (gmx_mm_any_lt(rsq10,rcutoff2))
1340 /* REACTION-FIELD ELECTROSTATICS */
1341 felec = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
1343 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
1347 fscal = _mm_and_pd(fscal,cutoff_mask);
1349 /* Update vectorial force */
1350 fix1 = _mm_macc_pd(dx10,fscal,fix1);
1351 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
1352 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
1354 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
1355 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
1356 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
1360 /**************************
1361 * CALCULATE INTERACTIONS *
1362 **************************/
1364 if (gmx_mm_any_lt(rsq11,rcutoff2))
1367 /* REACTION-FIELD ELECTROSTATICS */
1368 felec = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
1370 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
1374 fscal = _mm_and_pd(fscal,cutoff_mask);
1376 /* Update vectorial force */
1377 fix1 = _mm_macc_pd(dx11,fscal,fix1);
1378 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
1379 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
1381 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
1382 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
1383 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
1387 /**************************
1388 * CALCULATE INTERACTIONS *
1389 **************************/
1391 if (gmx_mm_any_lt(rsq12,rcutoff2))
1394 /* REACTION-FIELD ELECTROSTATICS */
1395 felec = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
1397 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
1401 fscal = _mm_and_pd(fscal,cutoff_mask);
1403 /* Update vectorial force */
1404 fix1 = _mm_macc_pd(dx12,fscal,fix1);
1405 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
1406 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
1408 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
1409 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
1410 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
1414 /**************************
1415 * CALCULATE INTERACTIONS *
1416 **************************/
1418 if (gmx_mm_any_lt(rsq20,rcutoff2))
1421 /* REACTION-FIELD ELECTROSTATICS */
1422 felec = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
1424 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
1428 fscal = _mm_and_pd(fscal,cutoff_mask);
1430 /* Update vectorial force */
1431 fix2 = _mm_macc_pd(dx20,fscal,fix2);
1432 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
1433 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
1435 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
1436 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
1437 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
1441 /**************************
1442 * CALCULATE INTERACTIONS *
1443 **************************/
1445 if (gmx_mm_any_lt(rsq21,rcutoff2))
1448 /* REACTION-FIELD ELECTROSTATICS */
1449 felec = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
1451 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
1455 fscal = _mm_and_pd(fscal,cutoff_mask);
1457 /* Update vectorial force */
1458 fix2 = _mm_macc_pd(dx21,fscal,fix2);
1459 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
1460 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
1462 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
1463 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
1464 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
1468 /**************************
1469 * CALCULATE INTERACTIONS *
1470 **************************/
1472 if (gmx_mm_any_lt(rsq22,rcutoff2))
1475 /* REACTION-FIELD ELECTROSTATICS */
1476 felec = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
1478 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1482 fscal = _mm_and_pd(fscal,cutoff_mask);
1484 /* Update vectorial force */
1485 fix2 = _mm_macc_pd(dx22,fscal,fix2);
1486 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
1487 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
1489 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
1490 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
1491 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
1495 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1497 /* Inner loop uses 304 flops */
1500 if(jidx<j_index_end)
1504 j_coord_offsetA = DIM*jnrA;
1506 /* load j atom coordinates */
1507 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1508 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1510 /* Calculate displacement vector */
1511 dx00 = _mm_sub_pd(ix0,jx0);
1512 dy00 = _mm_sub_pd(iy0,jy0);
1513 dz00 = _mm_sub_pd(iz0,jz0);
1514 dx01 = _mm_sub_pd(ix0,jx1);
1515 dy01 = _mm_sub_pd(iy0,jy1);
1516 dz01 = _mm_sub_pd(iz0,jz1);
1517 dx02 = _mm_sub_pd(ix0,jx2);
1518 dy02 = _mm_sub_pd(iy0,jy2);
1519 dz02 = _mm_sub_pd(iz0,jz2);
1520 dx10 = _mm_sub_pd(ix1,jx0);
1521 dy10 = _mm_sub_pd(iy1,jy0);
1522 dz10 = _mm_sub_pd(iz1,jz0);
1523 dx11 = _mm_sub_pd(ix1,jx1);
1524 dy11 = _mm_sub_pd(iy1,jy1);
1525 dz11 = _mm_sub_pd(iz1,jz1);
1526 dx12 = _mm_sub_pd(ix1,jx2);
1527 dy12 = _mm_sub_pd(iy1,jy2);
1528 dz12 = _mm_sub_pd(iz1,jz2);
1529 dx20 = _mm_sub_pd(ix2,jx0);
1530 dy20 = _mm_sub_pd(iy2,jy0);
1531 dz20 = _mm_sub_pd(iz2,jz0);
1532 dx21 = _mm_sub_pd(ix2,jx1);
1533 dy21 = _mm_sub_pd(iy2,jy1);
1534 dz21 = _mm_sub_pd(iz2,jz1);
1535 dx22 = _mm_sub_pd(ix2,jx2);
1536 dy22 = _mm_sub_pd(iy2,jy2);
1537 dz22 = _mm_sub_pd(iz2,jz2);
1539 /* Calculate squared distance and things based on it */
1540 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1541 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1542 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1543 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1544 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1545 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1546 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1547 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1548 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1550 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1551 rinv01 = gmx_mm_invsqrt_pd(rsq01);
1552 rinv02 = gmx_mm_invsqrt_pd(rsq02);
1553 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1554 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1555 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1556 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1557 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1558 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1560 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1561 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
1562 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
1563 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1564 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1565 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1566 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1567 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1568 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1570 fjx0 = _mm_setzero_pd();
1571 fjy0 = _mm_setzero_pd();
1572 fjz0 = _mm_setzero_pd();
1573 fjx1 = _mm_setzero_pd();
1574 fjy1 = _mm_setzero_pd();
1575 fjz1 = _mm_setzero_pd();
1576 fjx2 = _mm_setzero_pd();
1577 fjy2 = _mm_setzero_pd();
1578 fjz2 = _mm_setzero_pd();
1580 /**************************
1581 * CALCULATE INTERACTIONS *
1582 **************************/
1584 if (gmx_mm_any_lt(rsq00,rcutoff2))
1587 /* REACTION-FIELD ELECTROSTATICS */
1588 felec = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
1590 /* LENNARD-JONES DISPERSION/REPULSION */
1592 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1593 fvdw = _mm_mul_pd(_mm_msub_pd(c12_00,rinvsix,c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1595 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1597 fscal = _mm_add_pd(felec,fvdw);
1599 fscal = _mm_and_pd(fscal,cutoff_mask);
1601 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1603 /* Update vectorial force */
1604 fix0 = _mm_macc_pd(dx00,fscal,fix0);
1605 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
1606 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
1608 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
1609 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
1610 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
1614 /**************************
1615 * CALCULATE INTERACTIONS *
1616 **************************/
1618 if (gmx_mm_any_lt(rsq01,rcutoff2))
1621 /* REACTION-FIELD ELECTROSTATICS */
1622 felec = _mm_mul_pd(qq01,_mm_msub_pd(rinv01,rinvsq01,krf2));
1624 cutoff_mask = _mm_cmplt_pd(rsq01,rcutoff2);
1628 fscal = _mm_and_pd(fscal,cutoff_mask);
1630 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1632 /* Update vectorial force */
1633 fix0 = _mm_macc_pd(dx01,fscal,fix0);
1634 fiy0 = _mm_macc_pd(dy01,fscal,fiy0);
1635 fiz0 = _mm_macc_pd(dz01,fscal,fiz0);
1637 fjx1 = _mm_macc_pd(dx01,fscal,fjx1);
1638 fjy1 = _mm_macc_pd(dy01,fscal,fjy1);
1639 fjz1 = _mm_macc_pd(dz01,fscal,fjz1);
1643 /**************************
1644 * CALCULATE INTERACTIONS *
1645 **************************/
1647 if (gmx_mm_any_lt(rsq02,rcutoff2))
1650 /* REACTION-FIELD ELECTROSTATICS */
1651 felec = _mm_mul_pd(qq02,_mm_msub_pd(rinv02,rinvsq02,krf2));
1653 cutoff_mask = _mm_cmplt_pd(rsq02,rcutoff2);
1657 fscal = _mm_and_pd(fscal,cutoff_mask);
1659 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1661 /* Update vectorial force */
1662 fix0 = _mm_macc_pd(dx02,fscal,fix0);
1663 fiy0 = _mm_macc_pd(dy02,fscal,fiy0);
1664 fiz0 = _mm_macc_pd(dz02,fscal,fiz0);
1666 fjx2 = _mm_macc_pd(dx02,fscal,fjx2);
1667 fjy2 = _mm_macc_pd(dy02,fscal,fjy2);
1668 fjz2 = _mm_macc_pd(dz02,fscal,fjz2);
1672 /**************************
1673 * CALCULATE INTERACTIONS *
1674 **************************/
1676 if (gmx_mm_any_lt(rsq10,rcutoff2))
1679 /* REACTION-FIELD ELECTROSTATICS */
1680 felec = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
1682 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
1686 fscal = _mm_and_pd(fscal,cutoff_mask);
1688 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1690 /* Update vectorial force */
1691 fix1 = _mm_macc_pd(dx10,fscal,fix1);
1692 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
1693 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
1695 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
1696 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
1697 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
1701 /**************************
1702 * CALCULATE INTERACTIONS *
1703 **************************/
1705 if (gmx_mm_any_lt(rsq11,rcutoff2))
1708 /* REACTION-FIELD ELECTROSTATICS */
1709 felec = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
1711 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
1715 fscal = _mm_and_pd(fscal,cutoff_mask);
1717 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1719 /* Update vectorial force */
1720 fix1 = _mm_macc_pd(dx11,fscal,fix1);
1721 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
1722 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
1724 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
1725 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
1726 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
1730 /**************************
1731 * CALCULATE INTERACTIONS *
1732 **************************/
1734 if (gmx_mm_any_lt(rsq12,rcutoff2))
1737 /* REACTION-FIELD ELECTROSTATICS */
1738 felec = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
1740 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
1744 fscal = _mm_and_pd(fscal,cutoff_mask);
1746 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1748 /* Update vectorial force */
1749 fix1 = _mm_macc_pd(dx12,fscal,fix1);
1750 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
1751 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
1753 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
1754 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
1755 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
1759 /**************************
1760 * CALCULATE INTERACTIONS *
1761 **************************/
1763 if (gmx_mm_any_lt(rsq20,rcutoff2))
1766 /* REACTION-FIELD ELECTROSTATICS */
1767 felec = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
1769 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
1773 fscal = _mm_and_pd(fscal,cutoff_mask);
1775 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1777 /* Update vectorial force */
1778 fix2 = _mm_macc_pd(dx20,fscal,fix2);
1779 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
1780 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
1782 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
1783 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
1784 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
1788 /**************************
1789 * CALCULATE INTERACTIONS *
1790 **************************/
1792 if (gmx_mm_any_lt(rsq21,rcutoff2))
1795 /* REACTION-FIELD ELECTROSTATICS */
1796 felec = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
1798 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
1802 fscal = _mm_and_pd(fscal,cutoff_mask);
1804 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1806 /* Update vectorial force */
1807 fix2 = _mm_macc_pd(dx21,fscal,fix2);
1808 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
1809 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
1811 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
1812 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
1813 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
1817 /**************************
1818 * CALCULATE INTERACTIONS *
1819 **************************/
1821 if (gmx_mm_any_lt(rsq22,rcutoff2))
1824 /* REACTION-FIELD ELECTROSTATICS */
1825 felec = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
1827 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1831 fscal = _mm_and_pd(fscal,cutoff_mask);
1833 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1835 /* Update vectorial force */
1836 fix2 = _mm_macc_pd(dx22,fscal,fix2);
1837 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
1838 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
1840 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
1841 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
1842 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
1846 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1848 /* Inner loop uses 304 flops */
1851 /* End of innermost loop */
1853 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1854 f+i_coord_offset,fshift+i_shift_offset);
1856 /* Increment number of inner iterations */
1857 inneriter += j_index_end - j_index_start;
1859 /* Outer loop uses 18 flops */
1862 /* Increment number of outer iterations */
1865 /* Update outer/inner flops */
1867 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*304);