2 * Note: this file was generated by the Gromacs avx_128_fma_single 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_single.h"
34 #include "kernelutil_x86_avx_128_fma_single.h"
37 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwLJ_GeomW3W3_VF_avx_128_fma_single
38 * Electrostatics interaction: ReactionField
39 * VdW interaction: LennardJones
40 * Geometry: Water3-Water3
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecRF_VdwLJ_GeomW3W3_VF_avx_128_fma_single
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,C,D refer to j loop unrolling done with AVX_128, e.g. for the four 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;
60 int jnrA,jnrB,jnrC,jnrD;
61 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
62 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
63 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
65 real *shiftvec,*fshift,*x,*f;
66 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
68 __m128 fscal,rcutoff,rcutoff2,jidxall;
70 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
72 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
74 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
75 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
76 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
77 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
78 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
79 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
80 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
81 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
82 __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
83 __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
84 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
85 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
86 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
87 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
88 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
89 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
90 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
93 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
96 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
97 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
98 __m128 dummy_mask,cutoff_mask;
99 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
100 __m128 one = _mm_set1_ps(1.0);
101 __m128 two = _mm_set1_ps(2.0);
107 jindex = nlist->jindex;
109 shiftidx = nlist->shift;
111 shiftvec = fr->shift_vec[0];
112 fshift = fr->fshift[0];
113 facel = _mm_set1_ps(fr->epsfac);
114 charge = mdatoms->chargeA;
115 krf = _mm_set1_ps(fr->ic->k_rf);
116 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
117 crf = _mm_set1_ps(fr->ic->c_rf);
118 nvdwtype = fr->ntype;
120 vdwtype = mdatoms->typeA;
122 /* Setup water-specific parameters */
123 inr = nlist->iinr[0];
124 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
125 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
126 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
127 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
129 jq0 = _mm_set1_ps(charge[inr+0]);
130 jq1 = _mm_set1_ps(charge[inr+1]);
131 jq2 = _mm_set1_ps(charge[inr+2]);
132 vdwjidx0A = 2*vdwtype[inr+0];
133 qq00 = _mm_mul_ps(iq0,jq0);
134 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
135 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
136 qq01 = _mm_mul_ps(iq0,jq1);
137 qq02 = _mm_mul_ps(iq0,jq2);
138 qq10 = _mm_mul_ps(iq1,jq0);
139 qq11 = _mm_mul_ps(iq1,jq1);
140 qq12 = _mm_mul_ps(iq1,jq2);
141 qq20 = _mm_mul_ps(iq2,jq0);
142 qq21 = _mm_mul_ps(iq2,jq1);
143 qq22 = _mm_mul_ps(iq2,jq2);
145 /* Avoid stupid compiler warnings */
146 jnrA = jnrB = jnrC = jnrD = 0;
155 for(iidx=0;iidx<4*DIM;iidx++)
160 /* Start outer loop over neighborlists */
161 for(iidx=0; iidx<nri; iidx++)
163 /* Load shift vector for this list */
164 i_shift_offset = DIM*shiftidx[iidx];
166 /* Load limits for loop over neighbors */
167 j_index_start = jindex[iidx];
168 j_index_end = jindex[iidx+1];
170 /* Get outer coordinate index */
172 i_coord_offset = DIM*inr;
174 /* Load i particle coords and add shift vector */
175 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
176 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
178 fix0 = _mm_setzero_ps();
179 fiy0 = _mm_setzero_ps();
180 fiz0 = _mm_setzero_ps();
181 fix1 = _mm_setzero_ps();
182 fiy1 = _mm_setzero_ps();
183 fiz1 = _mm_setzero_ps();
184 fix2 = _mm_setzero_ps();
185 fiy2 = _mm_setzero_ps();
186 fiz2 = _mm_setzero_ps();
188 /* Reset potential sums */
189 velecsum = _mm_setzero_ps();
190 vvdwsum = _mm_setzero_ps();
192 /* Start inner kernel loop */
193 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
196 /* Get j neighbor index, and coordinate index */
201 j_coord_offsetA = DIM*jnrA;
202 j_coord_offsetB = DIM*jnrB;
203 j_coord_offsetC = DIM*jnrC;
204 j_coord_offsetD = DIM*jnrD;
206 /* load j atom coordinates */
207 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
208 x+j_coord_offsetC,x+j_coord_offsetD,
209 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
211 /* Calculate displacement vector */
212 dx00 = _mm_sub_ps(ix0,jx0);
213 dy00 = _mm_sub_ps(iy0,jy0);
214 dz00 = _mm_sub_ps(iz0,jz0);
215 dx01 = _mm_sub_ps(ix0,jx1);
216 dy01 = _mm_sub_ps(iy0,jy1);
217 dz01 = _mm_sub_ps(iz0,jz1);
218 dx02 = _mm_sub_ps(ix0,jx2);
219 dy02 = _mm_sub_ps(iy0,jy2);
220 dz02 = _mm_sub_ps(iz0,jz2);
221 dx10 = _mm_sub_ps(ix1,jx0);
222 dy10 = _mm_sub_ps(iy1,jy0);
223 dz10 = _mm_sub_ps(iz1,jz0);
224 dx11 = _mm_sub_ps(ix1,jx1);
225 dy11 = _mm_sub_ps(iy1,jy1);
226 dz11 = _mm_sub_ps(iz1,jz1);
227 dx12 = _mm_sub_ps(ix1,jx2);
228 dy12 = _mm_sub_ps(iy1,jy2);
229 dz12 = _mm_sub_ps(iz1,jz2);
230 dx20 = _mm_sub_ps(ix2,jx0);
231 dy20 = _mm_sub_ps(iy2,jy0);
232 dz20 = _mm_sub_ps(iz2,jz0);
233 dx21 = _mm_sub_ps(ix2,jx1);
234 dy21 = _mm_sub_ps(iy2,jy1);
235 dz21 = _mm_sub_ps(iz2,jz1);
236 dx22 = _mm_sub_ps(ix2,jx2);
237 dy22 = _mm_sub_ps(iy2,jy2);
238 dz22 = _mm_sub_ps(iz2,jz2);
240 /* Calculate squared distance and things based on it */
241 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
242 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
243 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
244 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
245 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
246 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
247 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
248 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
249 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
251 rinv00 = gmx_mm_invsqrt_ps(rsq00);
252 rinv01 = gmx_mm_invsqrt_ps(rsq01);
253 rinv02 = gmx_mm_invsqrt_ps(rsq02);
254 rinv10 = gmx_mm_invsqrt_ps(rsq10);
255 rinv11 = gmx_mm_invsqrt_ps(rsq11);
256 rinv12 = gmx_mm_invsqrt_ps(rsq12);
257 rinv20 = gmx_mm_invsqrt_ps(rsq20);
258 rinv21 = gmx_mm_invsqrt_ps(rsq21);
259 rinv22 = gmx_mm_invsqrt_ps(rsq22);
261 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
262 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
263 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
264 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
265 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
266 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
267 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
268 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
269 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
271 fjx0 = _mm_setzero_ps();
272 fjy0 = _mm_setzero_ps();
273 fjz0 = _mm_setzero_ps();
274 fjx1 = _mm_setzero_ps();
275 fjy1 = _mm_setzero_ps();
276 fjz1 = _mm_setzero_ps();
277 fjx2 = _mm_setzero_ps();
278 fjy2 = _mm_setzero_ps();
279 fjz2 = _mm_setzero_ps();
281 /**************************
282 * CALCULATE INTERACTIONS *
283 **************************/
285 /* REACTION-FIELD ELECTROSTATICS */
286 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_macc_ps(krf,rsq00,rinv00),crf));
287 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
289 /* LENNARD-JONES DISPERSION/REPULSION */
291 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
292 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
293 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
294 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
295 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
297 /* Update potential sum for this i atom from the interaction with this j atom. */
298 velecsum = _mm_add_ps(velecsum,velec);
299 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
301 fscal = _mm_add_ps(felec,fvdw);
303 /* Update vectorial force */
304 fix0 = _mm_macc_ps(dx00,fscal,fix0);
305 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
306 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
308 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
309 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
310 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
312 /**************************
313 * CALCULATE INTERACTIONS *
314 **************************/
316 /* REACTION-FIELD ELECTROSTATICS */
317 velec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_macc_ps(krf,rsq01,rinv01),crf));
318 felec = _mm_mul_ps(qq01,_mm_msub_ps(rinv01,rinvsq01,krf2));
320 /* Update potential sum for this i atom from the interaction with this j atom. */
321 velecsum = _mm_add_ps(velecsum,velec);
325 /* Update vectorial force */
326 fix0 = _mm_macc_ps(dx01,fscal,fix0);
327 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
328 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
330 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
331 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
332 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
334 /**************************
335 * CALCULATE INTERACTIONS *
336 **************************/
338 /* REACTION-FIELD ELECTROSTATICS */
339 velec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_macc_ps(krf,rsq02,rinv02),crf));
340 felec = _mm_mul_ps(qq02,_mm_msub_ps(rinv02,rinvsq02,krf2));
342 /* Update potential sum for this i atom from the interaction with this j atom. */
343 velecsum = _mm_add_ps(velecsum,velec);
347 /* Update vectorial force */
348 fix0 = _mm_macc_ps(dx02,fscal,fix0);
349 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
350 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
352 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
353 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
354 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
356 /**************************
357 * CALCULATE INTERACTIONS *
358 **************************/
360 /* REACTION-FIELD ELECTROSTATICS */
361 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_macc_ps(krf,rsq10,rinv10),crf));
362 felec = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
364 /* Update potential sum for this i atom from the interaction with this j atom. */
365 velecsum = _mm_add_ps(velecsum,velec);
369 /* Update vectorial force */
370 fix1 = _mm_macc_ps(dx10,fscal,fix1);
371 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
372 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
374 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
375 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
376 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
378 /**************************
379 * CALCULATE INTERACTIONS *
380 **************************/
382 /* REACTION-FIELD ELECTROSTATICS */
383 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_macc_ps(krf,rsq11,rinv11),crf));
384 felec = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
386 /* Update potential sum for this i atom from the interaction with this j atom. */
387 velecsum = _mm_add_ps(velecsum,velec);
391 /* Update vectorial force */
392 fix1 = _mm_macc_ps(dx11,fscal,fix1);
393 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
394 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
396 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
397 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
398 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
400 /**************************
401 * CALCULATE INTERACTIONS *
402 **************************/
404 /* REACTION-FIELD ELECTROSTATICS */
405 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_macc_ps(krf,rsq12,rinv12),crf));
406 felec = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
408 /* Update potential sum for this i atom from the interaction with this j atom. */
409 velecsum = _mm_add_ps(velecsum,velec);
413 /* Update vectorial force */
414 fix1 = _mm_macc_ps(dx12,fscal,fix1);
415 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
416 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
418 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
419 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
420 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
422 /**************************
423 * CALCULATE INTERACTIONS *
424 **************************/
426 /* REACTION-FIELD ELECTROSTATICS */
427 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_macc_ps(krf,rsq20,rinv20),crf));
428 felec = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
430 /* Update potential sum for this i atom from the interaction with this j atom. */
431 velecsum = _mm_add_ps(velecsum,velec);
435 /* Update vectorial force */
436 fix2 = _mm_macc_ps(dx20,fscal,fix2);
437 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
438 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
440 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
441 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
442 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
444 /**************************
445 * CALCULATE INTERACTIONS *
446 **************************/
448 /* REACTION-FIELD ELECTROSTATICS */
449 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_macc_ps(krf,rsq21,rinv21),crf));
450 felec = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
452 /* Update potential sum for this i atom from the interaction with this j atom. */
453 velecsum = _mm_add_ps(velecsum,velec);
457 /* Update vectorial force */
458 fix2 = _mm_macc_ps(dx21,fscal,fix2);
459 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
460 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
462 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
463 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
464 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
466 /**************************
467 * CALCULATE INTERACTIONS *
468 **************************/
470 /* REACTION-FIELD ELECTROSTATICS */
471 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_macc_ps(krf,rsq22,rinv22),crf));
472 felec = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
474 /* Update potential sum for this i atom from the interaction with this j atom. */
475 velecsum = _mm_add_ps(velecsum,velec);
479 /* Update vectorial force */
480 fix2 = _mm_macc_ps(dx22,fscal,fix2);
481 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
482 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
484 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
485 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
486 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
488 fjptrA = f+j_coord_offsetA;
489 fjptrB = f+j_coord_offsetB;
490 fjptrC = f+j_coord_offsetC;
491 fjptrD = f+j_coord_offsetD;
493 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
494 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
496 /* Inner loop uses 327 flops */
502 /* Get j neighbor index, and coordinate index */
503 jnrlistA = jjnr[jidx];
504 jnrlistB = jjnr[jidx+1];
505 jnrlistC = jjnr[jidx+2];
506 jnrlistD = jjnr[jidx+3];
507 /* Sign of each element will be negative for non-real atoms.
508 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
509 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
511 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
512 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
513 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
514 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
515 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
516 j_coord_offsetA = DIM*jnrA;
517 j_coord_offsetB = DIM*jnrB;
518 j_coord_offsetC = DIM*jnrC;
519 j_coord_offsetD = DIM*jnrD;
521 /* load j atom coordinates */
522 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
523 x+j_coord_offsetC,x+j_coord_offsetD,
524 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
526 /* Calculate displacement vector */
527 dx00 = _mm_sub_ps(ix0,jx0);
528 dy00 = _mm_sub_ps(iy0,jy0);
529 dz00 = _mm_sub_ps(iz0,jz0);
530 dx01 = _mm_sub_ps(ix0,jx1);
531 dy01 = _mm_sub_ps(iy0,jy1);
532 dz01 = _mm_sub_ps(iz0,jz1);
533 dx02 = _mm_sub_ps(ix0,jx2);
534 dy02 = _mm_sub_ps(iy0,jy2);
535 dz02 = _mm_sub_ps(iz0,jz2);
536 dx10 = _mm_sub_ps(ix1,jx0);
537 dy10 = _mm_sub_ps(iy1,jy0);
538 dz10 = _mm_sub_ps(iz1,jz0);
539 dx11 = _mm_sub_ps(ix1,jx1);
540 dy11 = _mm_sub_ps(iy1,jy1);
541 dz11 = _mm_sub_ps(iz1,jz1);
542 dx12 = _mm_sub_ps(ix1,jx2);
543 dy12 = _mm_sub_ps(iy1,jy2);
544 dz12 = _mm_sub_ps(iz1,jz2);
545 dx20 = _mm_sub_ps(ix2,jx0);
546 dy20 = _mm_sub_ps(iy2,jy0);
547 dz20 = _mm_sub_ps(iz2,jz0);
548 dx21 = _mm_sub_ps(ix2,jx1);
549 dy21 = _mm_sub_ps(iy2,jy1);
550 dz21 = _mm_sub_ps(iz2,jz1);
551 dx22 = _mm_sub_ps(ix2,jx2);
552 dy22 = _mm_sub_ps(iy2,jy2);
553 dz22 = _mm_sub_ps(iz2,jz2);
555 /* Calculate squared distance and things based on it */
556 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
557 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
558 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
559 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
560 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
561 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
562 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
563 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
564 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
566 rinv00 = gmx_mm_invsqrt_ps(rsq00);
567 rinv01 = gmx_mm_invsqrt_ps(rsq01);
568 rinv02 = gmx_mm_invsqrt_ps(rsq02);
569 rinv10 = gmx_mm_invsqrt_ps(rsq10);
570 rinv11 = gmx_mm_invsqrt_ps(rsq11);
571 rinv12 = gmx_mm_invsqrt_ps(rsq12);
572 rinv20 = gmx_mm_invsqrt_ps(rsq20);
573 rinv21 = gmx_mm_invsqrt_ps(rsq21);
574 rinv22 = gmx_mm_invsqrt_ps(rsq22);
576 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
577 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
578 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
579 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
580 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
581 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
582 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
583 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
584 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
586 fjx0 = _mm_setzero_ps();
587 fjy0 = _mm_setzero_ps();
588 fjz0 = _mm_setzero_ps();
589 fjx1 = _mm_setzero_ps();
590 fjy1 = _mm_setzero_ps();
591 fjz1 = _mm_setzero_ps();
592 fjx2 = _mm_setzero_ps();
593 fjy2 = _mm_setzero_ps();
594 fjz2 = _mm_setzero_ps();
596 /**************************
597 * CALCULATE INTERACTIONS *
598 **************************/
600 /* REACTION-FIELD ELECTROSTATICS */
601 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_macc_ps(krf,rsq00,rinv00),crf));
602 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
604 /* LENNARD-JONES DISPERSION/REPULSION */
606 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
607 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
608 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
609 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
610 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
612 /* Update potential sum for this i atom from the interaction with this j atom. */
613 velec = _mm_andnot_ps(dummy_mask,velec);
614 velecsum = _mm_add_ps(velecsum,velec);
615 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
616 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
618 fscal = _mm_add_ps(felec,fvdw);
620 fscal = _mm_andnot_ps(dummy_mask,fscal);
622 /* Update vectorial force */
623 fix0 = _mm_macc_ps(dx00,fscal,fix0);
624 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
625 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
627 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
628 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
629 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
631 /**************************
632 * CALCULATE INTERACTIONS *
633 **************************/
635 /* REACTION-FIELD ELECTROSTATICS */
636 velec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_macc_ps(krf,rsq01,rinv01),crf));
637 felec = _mm_mul_ps(qq01,_mm_msub_ps(rinv01,rinvsq01,krf2));
639 /* Update potential sum for this i atom from the interaction with this j atom. */
640 velec = _mm_andnot_ps(dummy_mask,velec);
641 velecsum = _mm_add_ps(velecsum,velec);
645 fscal = _mm_andnot_ps(dummy_mask,fscal);
647 /* Update vectorial force */
648 fix0 = _mm_macc_ps(dx01,fscal,fix0);
649 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
650 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
652 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
653 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
654 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
656 /**************************
657 * CALCULATE INTERACTIONS *
658 **************************/
660 /* REACTION-FIELD ELECTROSTATICS */
661 velec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_macc_ps(krf,rsq02,rinv02),crf));
662 felec = _mm_mul_ps(qq02,_mm_msub_ps(rinv02,rinvsq02,krf2));
664 /* Update potential sum for this i atom from the interaction with this j atom. */
665 velec = _mm_andnot_ps(dummy_mask,velec);
666 velecsum = _mm_add_ps(velecsum,velec);
670 fscal = _mm_andnot_ps(dummy_mask,fscal);
672 /* Update vectorial force */
673 fix0 = _mm_macc_ps(dx02,fscal,fix0);
674 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
675 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
677 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
678 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
679 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
681 /**************************
682 * CALCULATE INTERACTIONS *
683 **************************/
685 /* REACTION-FIELD ELECTROSTATICS */
686 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_macc_ps(krf,rsq10,rinv10),crf));
687 felec = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
689 /* Update potential sum for this i atom from the interaction with this j atom. */
690 velec = _mm_andnot_ps(dummy_mask,velec);
691 velecsum = _mm_add_ps(velecsum,velec);
695 fscal = _mm_andnot_ps(dummy_mask,fscal);
697 /* Update vectorial force */
698 fix1 = _mm_macc_ps(dx10,fscal,fix1);
699 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
700 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
702 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
703 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
704 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
706 /**************************
707 * CALCULATE INTERACTIONS *
708 **************************/
710 /* REACTION-FIELD ELECTROSTATICS */
711 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_macc_ps(krf,rsq11,rinv11),crf));
712 felec = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
714 /* Update potential sum for this i atom from the interaction with this j atom. */
715 velec = _mm_andnot_ps(dummy_mask,velec);
716 velecsum = _mm_add_ps(velecsum,velec);
720 fscal = _mm_andnot_ps(dummy_mask,fscal);
722 /* Update vectorial force */
723 fix1 = _mm_macc_ps(dx11,fscal,fix1);
724 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
725 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
727 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
728 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
729 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
731 /**************************
732 * CALCULATE INTERACTIONS *
733 **************************/
735 /* REACTION-FIELD ELECTROSTATICS */
736 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_macc_ps(krf,rsq12,rinv12),crf));
737 felec = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
739 /* Update potential sum for this i atom from the interaction with this j atom. */
740 velec = _mm_andnot_ps(dummy_mask,velec);
741 velecsum = _mm_add_ps(velecsum,velec);
745 fscal = _mm_andnot_ps(dummy_mask,fscal);
747 /* Update vectorial force */
748 fix1 = _mm_macc_ps(dx12,fscal,fix1);
749 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
750 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
752 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
753 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
754 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
756 /**************************
757 * CALCULATE INTERACTIONS *
758 **************************/
760 /* REACTION-FIELD ELECTROSTATICS */
761 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_macc_ps(krf,rsq20,rinv20),crf));
762 felec = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
764 /* Update potential sum for this i atom from the interaction with this j atom. */
765 velec = _mm_andnot_ps(dummy_mask,velec);
766 velecsum = _mm_add_ps(velecsum,velec);
770 fscal = _mm_andnot_ps(dummy_mask,fscal);
772 /* Update vectorial force */
773 fix2 = _mm_macc_ps(dx20,fscal,fix2);
774 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
775 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
777 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
778 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
779 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
781 /**************************
782 * CALCULATE INTERACTIONS *
783 **************************/
785 /* REACTION-FIELD ELECTROSTATICS */
786 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_macc_ps(krf,rsq21,rinv21),crf));
787 felec = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
789 /* Update potential sum for this i atom from the interaction with this j atom. */
790 velec = _mm_andnot_ps(dummy_mask,velec);
791 velecsum = _mm_add_ps(velecsum,velec);
795 fscal = _mm_andnot_ps(dummy_mask,fscal);
797 /* Update vectorial force */
798 fix2 = _mm_macc_ps(dx21,fscal,fix2);
799 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
800 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
802 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
803 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
804 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
806 /**************************
807 * CALCULATE INTERACTIONS *
808 **************************/
810 /* REACTION-FIELD ELECTROSTATICS */
811 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_macc_ps(krf,rsq22,rinv22),crf));
812 felec = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
814 /* Update potential sum for this i atom from the interaction with this j atom. */
815 velec = _mm_andnot_ps(dummy_mask,velec);
816 velecsum = _mm_add_ps(velecsum,velec);
820 fscal = _mm_andnot_ps(dummy_mask,fscal);
822 /* Update vectorial force */
823 fix2 = _mm_macc_ps(dx22,fscal,fix2);
824 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
825 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
827 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
828 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
829 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
831 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
832 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
833 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
834 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
836 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
837 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
839 /* Inner loop uses 327 flops */
842 /* End of innermost loop */
844 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
845 f+i_coord_offset,fshift+i_shift_offset);
848 /* Update potential energies */
849 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
850 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
852 /* Increment number of inner iterations */
853 inneriter += j_index_end - j_index_start;
855 /* Outer loop uses 20 flops */
858 /* Increment number of outer iterations */
861 /* Update outer/inner flops */
863 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*327);
866 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwLJ_GeomW3W3_F_avx_128_fma_single
867 * Electrostatics interaction: ReactionField
868 * VdW interaction: LennardJones
869 * Geometry: Water3-Water3
870 * Calculate force/pot: Force
873 nb_kernel_ElecRF_VdwLJ_GeomW3W3_F_avx_128_fma_single
874 (t_nblist * gmx_restrict nlist,
875 rvec * gmx_restrict xx,
876 rvec * gmx_restrict ff,
877 t_forcerec * gmx_restrict fr,
878 t_mdatoms * gmx_restrict mdatoms,
879 nb_kernel_data_t * gmx_restrict kernel_data,
880 t_nrnb * gmx_restrict nrnb)
882 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
883 * just 0 for non-waters.
884 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
885 * jnr indices corresponding to data put in the four positions in the SIMD register.
887 int i_shift_offset,i_coord_offset,outeriter,inneriter;
888 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
889 int jnrA,jnrB,jnrC,jnrD;
890 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
891 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
892 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
894 real *shiftvec,*fshift,*x,*f;
895 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
897 __m128 fscal,rcutoff,rcutoff2,jidxall;
899 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
901 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
903 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
904 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
905 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
906 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
907 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
908 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
909 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
910 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
911 __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
912 __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
913 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
914 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
915 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
916 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
917 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
918 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
919 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
922 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
925 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
926 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
927 __m128 dummy_mask,cutoff_mask;
928 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
929 __m128 one = _mm_set1_ps(1.0);
930 __m128 two = _mm_set1_ps(2.0);
936 jindex = nlist->jindex;
938 shiftidx = nlist->shift;
940 shiftvec = fr->shift_vec[0];
941 fshift = fr->fshift[0];
942 facel = _mm_set1_ps(fr->epsfac);
943 charge = mdatoms->chargeA;
944 krf = _mm_set1_ps(fr->ic->k_rf);
945 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
946 crf = _mm_set1_ps(fr->ic->c_rf);
947 nvdwtype = fr->ntype;
949 vdwtype = mdatoms->typeA;
951 /* Setup water-specific parameters */
952 inr = nlist->iinr[0];
953 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
954 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
955 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
956 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
958 jq0 = _mm_set1_ps(charge[inr+0]);
959 jq1 = _mm_set1_ps(charge[inr+1]);
960 jq2 = _mm_set1_ps(charge[inr+2]);
961 vdwjidx0A = 2*vdwtype[inr+0];
962 qq00 = _mm_mul_ps(iq0,jq0);
963 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
964 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
965 qq01 = _mm_mul_ps(iq0,jq1);
966 qq02 = _mm_mul_ps(iq0,jq2);
967 qq10 = _mm_mul_ps(iq1,jq0);
968 qq11 = _mm_mul_ps(iq1,jq1);
969 qq12 = _mm_mul_ps(iq1,jq2);
970 qq20 = _mm_mul_ps(iq2,jq0);
971 qq21 = _mm_mul_ps(iq2,jq1);
972 qq22 = _mm_mul_ps(iq2,jq2);
974 /* Avoid stupid compiler warnings */
975 jnrA = jnrB = jnrC = jnrD = 0;
984 for(iidx=0;iidx<4*DIM;iidx++)
989 /* Start outer loop over neighborlists */
990 for(iidx=0; iidx<nri; iidx++)
992 /* Load shift vector for this list */
993 i_shift_offset = DIM*shiftidx[iidx];
995 /* Load limits for loop over neighbors */
996 j_index_start = jindex[iidx];
997 j_index_end = jindex[iidx+1];
999 /* Get outer coordinate index */
1001 i_coord_offset = DIM*inr;
1003 /* Load i particle coords and add shift vector */
1004 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1005 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1007 fix0 = _mm_setzero_ps();
1008 fiy0 = _mm_setzero_ps();
1009 fiz0 = _mm_setzero_ps();
1010 fix1 = _mm_setzero_ps();
1011 fiy1 = _mm_setzero_ps();
1012 fiz1 = _mm_setzero_ps();
1013 fix2 = _mm_setzero_ps();
1014 fiy2 = _mm_setzero_ps();
1015 fiz2 = _mm_setzero_ps();
1017 /* Start inner kernel loop */
1018 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1021 /* Get j neighbor index, and coordinate index */
1023 jnrB = jjnr[jidx+1];
1024 jnrC = jjnr[jidx+2];
1025 jnrD = jjnr[jidx+3];
1026 j_coord_offsetA = DIM*jnrA;
1027 j_coord_offsetB = DIM*jnrB;
1028 j_coord_offsetC = DIM*jnrC;
1029 j_coord_offsetD = DIM*jnrD;
1031 /* load j atom coordinates */
1032 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1033 x+j_coord_offsetC,x+j_coord_offsetD,
1034 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1036 /* Calculate displacement vector */
1037 dx00 = _mm_sub_ps(ix0,jx0);
1038 dy00 = _mm_sub_ps(iy0,jy0);
1039 dz00 = _mm_sub_ps(iz0,jz0);
1040 dx01 = _mm_sub_ps(ix0,jx1);
1041 dy01 = _mm_sub_ps(iy0,jy1);
1042 dz01 = _mm_sub_ps(iz0,jz1);
1043 dx02 = _mm_sub_ps(ix0,jx2);
1044 dy02 = _mm_sub_ps(iy0,jy2);
1045 dz02 = _mm_sub_ps(iz0,jz2);
1046 dx10 = _mm_sub_ps(ix1,jx0);
1047 dy10 = _mm_sub_ps(iy1,jy0);
1048 dz10 = _mm_sub_ps(iz1,jz0);
1049 dx11 = _mm_sub_ps(ix1,jx1);
1050 dy11 = _mm_sub_ps(iy1,jy1);
1051 dz11 = _mm_sub_ps(iz1,jz1);
1052 dx12 = _mm_sub_ps(ix1,jx2);
1053 dy12 = _mm_sub_ps(iy1,jy2);
1054 dz12 = _mm_sub_ps(iz1,jz2);
1055 dx20 = _mm_sub_ps(ix2,jx0);
1056 dy20 = _mm_sub_ps(iy2,jy0);
1057 dz20 = _mm_sub_ps(iz2,jz0);
1058 dx21 = _mm_sub_ps(ix2,jx1);
1059 dy21 = _mm_sub_ps(iy2,jy1);
1060 dz21 = _mm_sub_ps(iz2,jz1);
1061 dx22 = _mm_sub_ps(ix2,jx2);
1062 dy22 = _mm_sub_ps(iy2,jy2);
1063 dz22 = _mm_sub_ps(iz2,jz2);
1065 /* Calculate squared distance and things based on it */
1066 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1067 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1068 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1069 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1070 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1071 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1072 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1073 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1074 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1076 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1077 rinv01 = gmx_mm_invsqrt_ps(rsq01);
1078 rinv02 = gmx_mm_invsqrt_ps(rsq02);
1079 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1080 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1081 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1082 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1083 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1084 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1086 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1087 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
1088 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
1089 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1090 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1091 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1092 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1093 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1094 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1096 fjx0 = _mm_setzero_ps();
1097 fjy0 = _mm_setzero_ps();
1098 fjz0 = _mm_setzero_ps();
1099 fjx1 = _mm_setzero_ps();
1100 fjy1 = _mm_setzero_ps();
1101 fjz1 = _mm_setzero_ps();
1102 fjx2 = _mm_setzero_ps();
1103 fjy2 = _mm_setzero_ps();
1104 fjz2 = _mm_setzero_ps();
1106 /**************************
1107 * CALCULATE INTERACTIONS *
1108 **************************/
1110 /* REACTION-FIELD ELECTROSTATICS */
1111 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
1113 /* LENNARD-JONES DISPERSION/REPULSION */
1115 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1116 fvdw = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1118 fscal = _mm_add_ps(felec,fvdw);
1120 /* Update vectorial force */
1121 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1122 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1123 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1125 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1126 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1127 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1129 /**************************
1130 * CALCULATE INTERACTIONS *
1131 **************************/
1133 /* REACTION-FIELD ELECTROSTATICS */
1134 felec = _mm_mul_ps(qq01,_mm_msub_ps(rinv01,rinvsq01,krf2));
1138 /* Update vectorial force */
1139 fix0 = _mm_macc_ps(dx01,fscal,fix0);
1140 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
1141 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
1143 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
1144 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
1145 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
1147 /**************************
1148 * CALCULATE INTERACTIONS *
1149 **************************/
1151 /* REACTION-FIELD ELECTROSTATICS */
1152 felec = _mm_mul_ps(qq02,_mm_msub_ps(rinv02,rinvsq02,krf2));
1156 /* Update vectorial force */
1157 fix0 = _mm_macc_ps(dx02,fscal,fix0);
1158 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
1159 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
1161 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
1162 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
1163 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
1165 /**************************
1166 * CALCULATE INTERACTIONS *
1167 **************************/
1169 /* REACTION-FIELD ELECTROSTATICS */
1170 felec = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
1174 /* Update vectorial force */
1175 fix1 = _mm_macc_ps(dx10,fscal,fix1);
1176 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
1177 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
1179 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
1180 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
1181 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
1183 /**************************
1184 * CALCULATE INTERACTIONS *
1185 **************************/
1187 /* REACTION-FIELD ELECTROSTATICS */
1188 felec = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
1192 /* Update vectorial force */
1193 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1194 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1195 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1197 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1198 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1199 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1201 /**************************
1202 * CALCULATE INTERACTIONS *
1203 **************************/
1205 /* REACTION-FIELD ELECTROSTATICS */
1206 felec = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
1210 /* Update vectorial force */
1211 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1212 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1213 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1215 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1216 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1217 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1219 /**************************
1220 * CALCULATE INTERACTIONS *
1221 **************************/
1223 /* REACTION-FIELD ELECTROSTATICS */
1224 felec = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
1228 /* Update vectorial force */
1229 fix2 = _mm_macc_ps(dx20,fscal,fix2);
1230 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
1231 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
1233 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
1234 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
1235 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
1237 /**************************
1238 * CALCULATE INTERACTIONS *
1239 **************************/
1241 /* REACTION-FIELD ELECTROSTATICS */
1242 felec = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
1246 /* Update vectorial force */
1247 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1248 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1249 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1251 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1252 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1253 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1255 /**************************
1256 * CALCULATE INTERACTIONS *
1257 **************************/
1259 /* REACTION-FIELD ELECTROSTATICS */
1260 felec = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
1264 /* Update vectorial force */
1265 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1266 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1267 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1269 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1270 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1271 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1273 fjptrA = f+j_coord_offsetA;
1274 fjptrB = f+j_coord_offsetB;
1275 fjptrC = f+j_coord_offsetC;
1276 fjptrD = f+j_coord_offsetD;
1278 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1279 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1281 /* Inner loop uses 277 flops */
1284 if(jidx<j_index_end)
1287 /* Get j neighbor index, and coordinate index */
1288 jnrlistA = jjnr[jidx];
1289 jnrlistB = jjnr[jidx+1];
1290 jnrlistC = jjnr[jidx+2];
1291 jnrlistD = jjnr[jidx+3];
1292 /* Sign of each element will be negative for non-real atoms.
1293 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1294 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1296 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1297 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1298 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1299 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1300 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1301 j_coord_offsetA = DIM*jnrA;
1302 j_coord_offsetB = DIM*jnrB;
1303 j_coord_offsetC = DIM*jnrC;
1304 j_coord_offsetD = DIM*jnrD;
1306 /* load j atom coordinates */
1307 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1308 x+j_coord_offsetC,x+j_coord_offsetD,
1309 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1311 /* Calculate displacement vector */
1312 dx00 = _mm_sub_ps(ix0,jx0);
1313 dy00 = _mm_sub_ps(iy0,jy0);
1314 dz00 = _mm_sub_ps(iz0,jz0);
1315 dx01 = _mm_sub_ps(ix0,jx1);
1316 dy01 = _mm_sub_ps(iy0,jy1);
1317 dz01 = _mm_sub_ps(iz0,jz1);
1318 dx02 = _mm_sub_ps(ix0,jx2);
1319 dy02 = _mm_sub_ps(iy0,jy2);
1320 dz02 = _mm_sub_ps(iz0,jz2);
1321 dx10 = _mm_sub_ps(ix1,jx0);
1322 dy10 = _mm_sub_ps(iy1,jy0);
1323 dz10 = _mm_sub_ps(iz1,jz0);
1324 dx11 = _mm_sub_ps(ix1,jx1);
1325 dy11 = _mm_sub_ps(iy1,jy1);
1326 dz11 = _mm_sub_ps(iz1,jz1);
1327 dx12 = _mm_sub_ps(ix1,jx2);
1328 dy12 = _mm_sub_ps(iy1,jy2);
1329 dz12 = _mm_sub_ps(iz1,jz2);
1330 dx20 = _mm_sub_ps(ix2,jx0);
1331 dy20 = _mm_sub_ps(iy2,jy0);
1332 dz20 = _mm_sub_ps(iz2,jz0);
1333 dx21 = _mm_sub_ps(ix2,jx1);
1334 dy21 = _mm_sub_ps(iy2,jy1);
1335 dz21 = _mm_sub_ps(iz2,jz1);
1336 dx22 = _mm_sub_ps(ix2,jx2);
1337 dy22 = _mm_sub_ps(iy2,jy2);
1338 dz22 = _mm_sub_ps(iz2,jz2);
1340 /* Calculate squared distance and things based on it */
1341 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1342 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1343 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1344 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1345 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1346 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1347 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1348 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1349 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1351 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1352 rinv01 = gmx_mm_invsqrt_ps(rsq01);
1353 rinv02 = gmx_mm_invsqrt_ps(rsq02);
1354 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1355 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1356 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1357 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1358 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1359 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1361 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1362 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
1363 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
1364 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1365 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1366 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1367 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1368 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1369 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1371 fjx0 = _mm_setzero_ps();
1372 fjy0 = _mm_setzero_ps();
1373 fjz0 = _mm_setzero_ps();
1374 fjx1 = _mm_setzero_ps();
1375 fjy1 = _mm_setzero_ps();
1376 fjz1 = _mm_setzero_ps();
1377 fjx2 = _mm_setzero_ps();
1378 fjy2 = _mm_setzero_ps();
1379 fjz2 = _mm_setzero_ps();
1381 /**************************
1382 * CALCULATE INTERACTIONS *
1383 **************************/
1385 /* REACTION-FIELD ELECTROSTATICS */
1386 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
1388 /* LENNARD-JONES DISPERSION/REPULSION */
1390 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1391 fvdw = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1393 fscal = _mm_add_ps(felec,fvdw);
1395 fscal = _mm_andnot_ps(dummy_mask,fscal);
1397 /* Update vectorial force */
1398 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1399 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1400 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1402 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1403 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1404 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1406 /**************************
1407 * CALCULATE INTERACTIONS *
1408 **************************/
1410 /* REACTION-FIELD ELECTROSTATICS */
1411 felec = _mm_mul_ps(qq01,_mm_msub_ps(rinv01,rinvsq01,krf2));
1415 fscal = _mm_andnot_ps(dummy_mask,fscal);
1417 /* Update vectorial force */
1418 fix0 = _mm_macc_ps(dx01,fscal,fix0);
1419 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
1420 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
1422 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
1423 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
1424 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
1426 /**************************
1427 * CALCULATE INTERACTIONS *
1428 **************************/
1430 /* REACTION-FIELD ELECTROSTATICS */
1431 felec = _mm_mul_ps(qq02,_mm_msub_ps(rinv02,rinvsq02,krf2));
1435 fscal = _mm_andnot_ps(dummy_mask,fscal);
1437 /* Update vectorial force */
1438 fix0 = _mm_macc_ps(dx02,fscal,fix0);
1439 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
1440 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
1442 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
1443 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
1444 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
1446 /**************************
1447 * CALCULATE INTERACTIONS *
1448 **************************/
1450 /* REACTION-FIELD ELECTROSTATICS */
1451 felec = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
1455 fscal = _mm_andnot_ps(dummy_mask,fscal);
1457 /* Update vectorial force */
1458 fix1 = _mm_macc_ps(dx10,fscal,fix1);
1459 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
1460 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
1462 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
1463 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
1464 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
1466 /**************************
1467 * CALCULATE INTERACTIONS *
1468 **************************/
1470 /* REACTION-FIELD ELECTROSTATICS */
1471 felec = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
1475 fscal = _mm_andnot_ps(dummy_mask,fscal);
1477 /* Update vectorial force */
1478 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1479 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1480 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1482 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1483 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1484 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1486 /**************************
1487 * CALCULATE INTERACTIONS *
1488 **************************/
1490 /* REACTION-FIELD ELECTROSTATICS */
1491 felec = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
1495 fscal = _mm_andnot_ps(dummy_mask,fscal);
1497 /* Update vectorial force */
1498 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1499 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1500 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1502 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1503 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1504 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1506 /**************************
1507 * CALCULATE INTERACTIONS *
1508 **************************/
1510 /* REACTION-FIELD ELECTROSTATICS */
1511 felec = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
1515 fscal = _mm_andnot_ps(dummy_mask,fscal);
1517 /* Update vectorial force */
1518 fix2 = _mm_macc_ps(dx20,fscal,fix2);
1519 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
1520 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
1522 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
1523 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
1524 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
1526 /**************************
1527 * CALCULATE INTERACTIONS *
1528 **************************/
1530 /* REACTION-FIELD ELECTROSTATICS */
1531 felec = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
1535 fscal = _mm_andnot_ps(dummy_mask,fscal);
1537 /* Update vectorial force */
1538 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1539 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1540 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1542 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1543 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1544 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1546 /**************************
1547 * CALCULATE INTERACTIONS *
1548 **************************/
1550 /* REACTION-FIELD ELECTROSTATICS */
1551 felec = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
1555 fscal = _mm_andnot_ps(dummy_mask,fscal);
1557 /* Update vectorial force */
1558 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1559 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1560 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1562 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1563 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1564 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1566 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1567 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1568 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1569 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1571 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1572 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1574 /* Inner loop uses 277 flops */
1577 /* End of innermost loop */
1579 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1580 f+i_coord_offset,fshift+i_shift_offset);
1582 /* Increment number of inner iterations */
1583 inneriter += j_index_end - j_index_start;
1585 /* Outer loop uses 18 flops */
1588 /* Increment number of outer iterations */
1591 /* Update outer/inner flops */
1593 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*277);