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_ElecRFCut_VdwNone_GeomW3W3_VF_avx_128_fma_single
38 * Electrostatics interaction: ReactionField
39 * VdW interaction: None
40 * Geometry: Water3-Water3
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecRFCut_VdwNone_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;
92 __m128 dummy_mask,cutoff_mask;
93 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
94 __m128 one = _mm_set1_ps(1.0);
95 __m128 two = _mm_set1_ps(2.0);
101 jindex = nlist->jindex;
103 shiftidx = nlist->shift;
105 shiftvec = fr->shift_vec[0];
106 fshift = fr->fshift[0];
107 facel = _mm_set1_ps(fr->epsfac);
108 charge = mdatoms->chargeA;
109 krf = _mm_set1_ps(fr->ic->k_rf);
110 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
111 crf = _mm_set1_ps(fr->ic->c_rf);
113 /* Setup water-specific parameters */
114 inr = nlist->iinr[0];
115 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
116 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
117 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
119 jq0 = _mm_set1_ps(charge[inr+0]);
120 jq1 = _mm_set1_ps(charge[inr+1]);
121 jq2 = _mm_set1_ps(charge[inr+2]);
122 qq00 = _mm_mul_ps(iq0,jq0);
123 qq01 = _mm_mul_ps(iq0,jq1);
124 qq02 = _mm_mul_ps(iq0,jq2);
125 qq10 = _mm_mul_ps(iq1,jq0);
126 qq11 = _mm_mul_ps(iq1,jq1);
127 qq12 = _mm_mul_ps(iq1,jq2);
128 qq20 = _mm_mul_ps(iq2,jq0);
129 qq21 = _mm_mul_ps(iq2,jq1);
130 qq22 = _mm_mul_ps(iq2,jq2);
132 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
133 rcutoff_scalar = fr->rcoulomb;
134 rcutoff = _mm_set1_ps(rcutoff_scalar);
135 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
137 /* Avoid stupid compiler warnings */
138 jnrA = jnrB = jnrC = jnrD = 0;
147 for(iidx=0;iidx<4*DIM;iidx++)
152 /* Start outer loop over neighborlists */
153 for(iidx=0; iidx<nri; iidx++)
155 /* Load shift vector for this list */
156 i_shift_offset = DIM*shiftidx[iidx];
158 /* Load limits for loop over neighbors */
159 j_index_start = jindex[iidx];
160 j_index_end = jindex[iidx+1];
162 /* Get outer coordinate index */
164 i_coord_offset = DIM*inr;
166 /* Load i particle coords and add shift vector */
167 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
168 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
170 fix0 = _mm_setzero_ps();
171 fiy0 = _mm_setzero_ps();
172 fiz0 = _mm_setzero_ps();
173 fix1 = _mm_setzero_ps();
174 fiy1 = _mm_setzero_ps();
175 fiz1 = _mm_setzero_ps();
176 fix2 = _mm_setzero_ps();
177 fiy2 = _mm_setzero_ps();
178 fiz2 = _mm_setzero_ps();
180 /* Reset potential sums */
181 velecsum = _mm_setzero_ps();
183 /* Start inner kernel loop */
184 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
187 /* Get j neighbor index, and coordinate index */
192 j_coord_offsetA = DIM*jnrA;
193 j_coord_offsetB = DIM*jnrB;
194 j_coord_offsetC = DIM*jnrC;
195 j_coord_offsetD = DIM*jnrD;
197 /* load j atom coordinates */
198 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
199 x+j_coord_offsetC,x+j_coord_offsetD,
200 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
202 /* Calculate displacement vector */
203 dx00 = _mm_sub_ps(ix0,jx0);
204 dy00 = _mm_sub_ps(iy0,jy0);
205 dz00 = _mm_sub_ps(iz0,jz0);
206 dx01 = _mm_sub_ps(ix0,jx1);
207 dy01 = _mm_sub_ps(iy0,jy1);
208 dz01 = _mm_sub_ps(iz0,jz1);
209 dx02 = _mm_sub_ps(ix0,jx2);
210 dy02 = _mm_sub_ps(iy0,jy2);
211 dz02 = _mm_sub_ps(iz0,jz2);
212 dx10 = _mm_sub_ps(ix1,jx0);
213 dy10 = _mm_sub_ps(iy1,jy0);
214 dz10 = _mm_sub_ps(iz1,jz0);
215 dx11 = _mm_sub_ps(ix1,jx1);
216 dy11 = _mm_sub_ps(iy1,jy1);
217 dz11 = _mm_sub_ps(iz1,jz1);
218 dx12 = _mm_sub_ps(ix1,jx2);
219 dy12 = _mm_sub_ps(iy1,jy2);
220 dz12 = _mm_sub_ps(iz1,jz2);
221 dx20 = _mm_sub_ps(ix2,jx0);
222 dy20 = _mm_sub_ps(iy2,jy0);
223 dz20 = _mm_sub_ps(iz2,jz0);
224 dx21 = _mm_sub_ps(ix2,jx1);
225 dy21 = _mm_sub_ps(iy2,jy1);
226 dz21 = _mm_sub_ps(iz2,jz1);
227 dx22 = _mm_sub_ps(ix2,jx2);
228 dy22 = _mm_sub_ps(iy2,jy2);
229 dz22 = _mm_sub_ps(iz2,jz2);
231 /* Calculate squared distance and things based on it */
232 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
233 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
234 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
235 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
236 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
237 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
238 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
239 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
240 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
242 rinv00 = gmx_mm_invsqrt_ps(rsq00);
243 rinv01 = gmx_mm_invsqrt_ps(rsq01);
244 rinv02 = gmx_mm_invsqrt_ps(rsq02);
245 rinv10 = gmx_mm_invsqrt_ps(rsq10);
246 rinv11 = gmx_mm_invsqrt_ps(rsq11);
247 rinv12 = gmx_mm_invsqrt_ps(rsq12);
248 rinv20 = gmx_mm_invsqrt_ps(rsq20);
249 rinv21 = gmx_mm_invsqrt_ps(rsq21);
250 rinv22 = gmx_mm_invsqrt_ps(rsq22);
252 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
253 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
254 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
255 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
256 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
257 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
258 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
259 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
260 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
262 fjx0 = _mm_setzero_ps();
263 fjy0 = _mm_setzero_ps();
264 fjz0 = _mm_setzero_ps();
265 fjx1 = _mm_setzero_ps();
266 fjy1 = _mm_setzero_ps();
267 fjz1 = _mm_setzero_ps();
268 fjx2 = _mm_setzero_ps();
269 fjy2 = _mm_setzero_ps();
270 fjz2 = _mm_setzero_ps();
272 /**************************
273 * CALCULATE INTERACTIONS *
274 **************************/
276 if (gmx_mm_any_lt(rsq00,rcutoff2))
279 /* REACTION-FIELD ELECTROSTATICS */
280 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_macc_ps(krf,rsq00,rinv00),crf));
281 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
283 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
285 /* Update potential sum for this i atom from the interaction with this j atom. */
286 velec = _mm_and_ps(velec,cutoff_mask);
287 velecsum = _mm_add_ps(velecsum,velec);
291 fscal = _mm_and_ps(fscal,cutoff_mask);
293 /* Update vectorial force */
294 fix0 = _mm_macc_ps(dx00,fscal,fix0);
295 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
296 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
298 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
299 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
300 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
304 /**************************
305 * CALCULATE INTERACTIONS *
306 **************************/
308 if (gmx_mm_any_lt(rsq01,rcutoff2))
311 /* REACTION-FIELD ELECTROSTATICS */
312 velec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_macc_ps(krf,rsq01,rinv01),crf));
313 felec = _mm_mul_ps(qq01,_mm_msub_ps(rinv01,rinvsq01,krf2));
315 cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2);
317 /* Update potential sum for this i atom from the interaction with this j atom. */
318 velec = _mm_and_ps(velec,cutoff_mask);
319 velecsum = _mm_add_ps(velecsum,velec);
323 fscal = _mm_and_ps(fscal,cutoff_mask);
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);
336 /**************************
337 * CALCULATE INTERACTIONS *
338 **************************/
340 if (gmx_mm_any_lt(rsq02,rcutoff2))
343 /* REACTION-FIELD ELECTROSTATICS */
344 velec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_macc_ps(krf,rsq02,rinv02),crf));
345 felec = _mm_mul_ps(qq02,_mm_msub_ps(rinv02,rinvsq02,krf2));
347 cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2);
349 /* Update potential sum for this i atom from the interaction with this j atom. */
350 velec = _mm_and_ps(velec,cutoff_mask);
351 velecsum = _mm_add_ps(velecsum,velec);
355 fscal = _mm_and_ps(fscal,cutoff_mask);
357 /* Update vectorial force */
358 fix0 = _mm_macc_ps(dx02,fscal,fix0);
359 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
360 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
362 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
363 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
364 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
368 /**************************
369 * CALCULATE INTERACTIONS *
370 **************************/
372 if (gmx_mm_any_lt(rsq10,rcutoff2))
375 /* REACTION-FIELD ELECTROSTATICS */
376 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_macc_ps(krf,rsq10,rinv10),crf));
377 felec = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
379 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
381 /* Update potential sum for this i atom from the interaction with this j atom. */
382 velec = _mm_and_ps(velec,cutoff_mask);
383 velecsum = _mm_add_ps(velecsum,velec);
387 fscal = _mm_and_ps(fscal,cutoff_mask);
389 /* Update vectorial force */
390 fix1 = _mm_macc_ps(dx10,fscal,fix1);
391 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
392 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
394 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
395 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
396 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
400 /**************************
401 * CALCULATE INTERACTIONS *
402 **************************/
404 if (gmx_mm_any_lt(rsq11,rcutoff2))
407 /* REACTION-FIELD ELECTROSTATICS */
408 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_macc_ps(krf,rsq11,rinv11),crf));
409 felec = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
411 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
413 /* Update potential sum for this i atom from the interaction with this j atom. */
414 velec = _mm_and_ps(velec,cutoff_mask);
415 velecsum = _mm_add_ps(velecsum,velec);
419 fscal = _mm_and_ps(fscal,cutoff_mask);
421 /* Update vectorial force */
422 fix1 = _mm_macc_ps(dx11,fscal,fix1);
423 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
424 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
426 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
427 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
428 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
432 /**************************
433 * CALCULATE INTERACTIONS *
434 **************************/
436 if (gmx_mm_any_lt(rsq12,rcutoff2))
439 /* REACTION-FIELD ELECTROSTATICS */
440 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_macc_ps(krf,rsq12,rinv12),crf));
441 felec = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
443 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
445 /* Update potential sum for this i atom from the interaction with this j atom. */
446 velec = _mm_and_ps(velec,cutoff_mask);
447 velecsum = _mm_add_ps(velecsum,velec);
451 fscal = _mm_and_ps(fscal,cutoff_mask);
453 /* Update vectorial force */
454 fix1 = _mm_macc_ps(dx12,fscal,fix1);
455 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
456 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
458 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
459 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
460 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
464 /**************************
465 * CALCULATE INTERACTIONS *
466 **************************/
468 if (gmx_mm_any_lt(rsq20,rcutoff2))
471 /* REACTION-FIELD ELECTROSTATICS */
472 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_macc_ps(krf,rsq20,rinv20),crf));
473 felec = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
475 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
477 /* Update potential sum for this i atom from the interaction with this j atom. */
478 velec = _mm_and_ps(velec,cutoff_mask);
479 velecsum = _mm_add_ps(velecsum,velec);
483 fscal = _mm_and_ps(fscal,cutoff_mask);
485 /* Update vectorial force */
486 fix2 = _mm_macc_ps(dx20,fscal,fix2);
487 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
488 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
490 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
491 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
492 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
496 /**************************
497 * CALCULATE INTERACTIONS *
498 **************************/
500 if (gmx_mm_any_lt(rsq21,rcutoff2))
503 /* REACTION-FIELD ELECTROSTATICS */
504 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_macc_ps(krf,rsq21,rinv21),crf));
505 felec = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
507 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
509 /* Update potential sum for this i atom from the interaction with this j atom. */
510 velec = _mm_and_ps(velec,cutoff_mask);
511 velecsum = _mm_add_ps(velecsum,velec);
515 fscal = _mm_and_ps(fscal,cutoff_mask);
517 /* Update vectorial force */
518 fix2 = _mm_macc_ps(dx21,fscal,fix2);
519 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
520 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
522 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
523 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
524 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
528 /**************************
529 * CALCULATE INTERACTIONS *
530 **************************/
532 if (gmx_mm_any_lt(rsq22,rcutoff2))
535 /* REACTION-FIELD ELECTROSTATICS */
536 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_macc_ps(krf,rsq22,rinv22),crf));
537 felec = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
539 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
541 /* Update potential sum for this i atom from the interaction with this j atom. */
542 velec = _mm_and_ps(velec,cutoff_mask);
543 velecsum = _mm_add_ps(velecsum,velec);
547 fscal = _mm_and_ps(fscal,cutoff_mask);
549 /* Update vectorial force */
550 fix2 = _mm_macc_ps(dx22,fscal,fix2);
551 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
552 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
554 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
555 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
556 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
560 fjptrA = f+j_coord_offsetA;
561 fjptrB = f+j_coord_offsetB;
562 fjptrC = f+j_coord_offsetC;
563 fjptrD = f+j_coord_offsetD;
565 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
566 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
568 /* Inner loop uses 351 flops */
574 /* Get j neighbor index, and coordinate index */
575 jnrlistA = jjnr[jidx];
576 jnrlistB = jjnr[jidx+1];
577 jnrlistC = jjnr[jidx+2];
578 jnrlistD = jjnr[jidx+3];
579 /* Sign of each element will be negative for non-real atoms.
580 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
581 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
583 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
584 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
585 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
586 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
587 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
588 j_coord_offsetA = DIM*jnrA;
589 j_coord_offsetB = DIM*jnrB;
590 j_coord_offsetC = DIM*jnrC;
591 j_coord_offsetD = DIM*jnrD;
593 /* load j atom coordinates */
594 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
595 x+j_coord_offsetC,x+j_coord_offsetD,
596 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
598 /* Calculate displacement vector */
599 dx00 = _mm_sub_ps(ix0,jx0);
600 dy00 = _mm_sub_ps(iy0,jy0);
601 dz00 = _mm_sub_ps(iz0,jz0);
602 dx01 = _mm_sub_ps(ix0,jx1);
603 dy01 = _mm_sub_ps(iy0,jy1);
604 dz01 = _mm_sub_ps(iz0,jz1);
605 dx02 = _mm_sub_ps(ix0,jx2);
606 dy02 = _mm_sub_ps(iy0,jy2);
607 dz02 = _mm_sub_ps(iz0,jz2);
608 dx10 = _mm_sub_ps(ix1,jx0);
609 dy10 = _mm_sub_ps(iy1,jy0);
610 dz10 = _mm_sub_ps(iz1,jz0);
611 dx11 = _mm_sub_ps(ix1,jx1);
612 dy11 = _mm_sub_ps(iy1,jy1);
613 dz11 = _mm_sub_ps(iz1,jz1);
614 dx12 = _mm_sub_ps(ix1,jx2);
615 dy12 = _mm_sub_ps(iy1,jy2);
616 dz12 = _mm_sub_ps(iz1,jz2);
617 dx20 = _mm_sub_ps(ix2,jx0);
618 dy20 = _mm_sub_ps(iy2,jy0);
619 dz20 = _mm_sub_ps(iz2,jz0);
620 dx21 = _mm_sub_ps(ix2,jx1);
621 dy21 = _mm_sub_ps(iy2,jy1);
622 dz21 = _mm_sub_ps(iz2,jz1);
623 dx22 = _mm_sub_ps(ix2,jx2);
624 dy22 = _mm_sub_ps(iy2,jy2);
625 dz22 = _mm_sub_ps(iz2,jz2);
627 /* Calculate squared distance and things based on it */
628 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
629 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
630 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
631 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
632 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
633 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
634 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
635 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
636 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
638 rinv00 = gmx_mm_invsqrt_ps(rsq00);
639 rinv01 = gmx_mm_invsqrt_ps(rsq01);
640 rinv02 = gmx_mm_invsqrt_ps(rsq02);
641 rinv10 = gmx_mm_invsqrt_ps(rsq10);
642 rinv11 = gmx_mm_invsqrt_ps(rsq11);
643 rinv12 = gmx_mm_invsqrt_ps(rsq12);
644 rinv20 = gmx_mm_invsqrt_ps(rsq20);
645 rinv21 = gmx_mm_invsqrt_ps(rsq21);
646 rinv22 = gmx_mm_invsqrt_ps(rsq22);
648 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
649 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
650 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
651 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
652 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
653 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
654 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
655 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
656 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
658 fjx0 = _mm_setzero_ps();
659 fjy0 = _mm_setzero_ps();
660 fjz0 = _mm_setzero_ps();
661 fjx1 = _mm_setzero_ps();
662 fjy1 = _mm_setzero_ps();
663 fjz1 = _mm_setzero_ps();
664 fjx2 = _mm_setzero_ps();
665 fjy2 = _mm_setzero_ps();
666 fjz2 = _mm_setzero_ps();
668 /**************************
669 * CALCULATE INTERACTIONS *
670 **************************/
672 if (gmx_mm_any_lt(rsq00,rcutoff2))
675 /* REACTION-FIELD ELECTROSTATICS */
676 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_macc_ps(krf,rsq00,rinv00),crf));
677 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
679 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
681 /* Update potential sum for this i atom from the interaction with this j atom. */
682 velec = _mm_and_ps(velec,cutoff_mask);
683 velec = _mm_andnot_ps(dummy_mask,velec);
684 velecsum = _mm_add_ps(velecsum,velec);
688 fscal = _mm_and_ps(fscal,cutoff_mask);
690 fscal = _mm_andnot_ps(dummy_mask,fscal);
692 /* Update vectorial force */
693 fix0 = _mm_macc_ps(dx00,fscal,fix0);
694 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
695 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
697 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
698 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
699 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
703 /**************************
704 * CALCULATE INTERACTIONS *
705 **************************/
707 if (gmx_mm_any_lt(rsq01,rcutoff2))
710 /* REACTION-FIELD ELECTROSTATICS */
711 velec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_macc_ps(krf,rsq01,rinv01),crf));
712 felec = _mm_mul_ps(qq01,_mm_msub_ps(rinv01,rinvsq01,krf2));
714 cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2);
716 /* Update potential sum for this i atom from the interaction with this j atom. */
717 velec = _mm_and_ps(velec,cutoff_mask);
718 velec = _mm_andnot_ps(dummy_mask,velec);
719 velecsum = _mm_add_ps(velecsum,velec);
723 fscal = _mm_and_ps(fscal,cutoff_mask);
725 fscal = _mm_andnot_ps(dummy_mask,fscal);
727 /* Update vectorial force */
728 fix0 = _mm_macc_ps(dx01,fscal,fix0);
729 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
730 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
732 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
733 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
734 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
738 /**************************
739 * CALCULATE INTERACTIONS *
740 **************************/
742 if (gmx_mm_any_lt(rsq02,rcutoff2))
745 /* REACTION-FIELD ELECTROSTATICS */
746 velec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_macc_ps(krf,rsq02,rinv02),crf));
747 felec = _mm_mul_ps(qq02,_mm_msub_ps(rinv02,rinvsq02,krf2));
749 cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2);
751 /* Update potential sum for this i atom from the interaction with this j atom. */
752 velec = _mm_and_ps(velec,cutoff_mask);
753 velec = _mm_andnot_ps(dummy_mask,velec);
754 velecsum = _mm_add_ps(velecsum,velec);
758 fscal = _mm_and_ps(fscal,cutoff_mask);
760 fscal = _mm_andnot_ps(dummy_mask,fscal);
762 /* Update vectorial force */
763 fix0 = _mm_macc_ps(dx02,fscal,fix0);
764 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
765 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
767 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
768 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
769 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
773 /**************************
774 * CALCULATE INTERACTIONS *
775 **************************/
777 if (gmx_mm_any_lt(rsq10,rcutoff2))
780 /* REACTION-FIELD ELECTROSTATICS */
781 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_macc_ps(krf,rsq10,rinv10),crf));
782 felec = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
784 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
786 /* Update potential sum for this i atom from the interaction with this j atom. */
787 velec = _mm_and_ps(velec,cutoff_mask);
788 velec = _mm_andnot_ps(dummy_mask,velec);
789 velecsum = _mm_add_ps(velecsum,velec);
793 fscal = _mm_and_ps(fscal,cutoff_mask);
795 fscal = _mm_andnot_ps(dummy_mask,fscal);
797 /* Update vectorial force */
798 fix1 = _mm_macc_ps(dx10,fscal,fix1);
799 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
800 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
802 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
803 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
804 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
808 /**************************
809 * CALCULATE INTERACTIONS *
810 **************************/
812 if (gmx_mm_any_lt(rsq11,rcutoff2))
815 /* REACTION-FIELD ELECTROSTATICS */
816 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_macc_ps(krf,rsq11,rinv11),crf));
817 felec = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
819 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
821 /* Update potential sum for this i atom from the interaction with this j atom. */
822 velec = _mm_and_ps(velec,cutoff_mask);
823 velec = _mm_andnot_ps(dummy_mask,velec);
824 velecsum = _mm_add_ps(velecsum,velec);
828 fscal = _mm_and_ps(fscal,cutoff_mask);
830 fscal = _mm_andnot_ps(dummy_mask,fscal);
832 /* Update vectorial force */
833 fix1 = _mm_macc_ps(dx11,fscal,fix1);
834 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
835 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
837 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
838 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
839 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
843 /**************************
844 * CALCULATE INTERACTIONS *
845 **************************/
847 if (gmx_mm_any_lt(rsq12,rcutoff2))
850 /* REACTION-FIELD ELECTROSTATICS */
851 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_macc_ps(krf,rsq12,rinv12),crf));
852 felec = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
854 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
856 /* Update potential sum for this i atom from the interaction with this j atom. */
857 velec = _mm_and_ps(velec,cutoff_mask);
858 velec = _mm_andnot_ps(dummy_mask,velec);
859 velecsum = _mm_add_ps(velecsum,velec);
863 fscal = _mm_and_ps(fscal,cutoff_mask);
865 fscal = _mm_andnot_ps(dummy_mask,fscal);
867 /* Update vectorial force */
868 fix1 = _mm_macc_ps(dx12,fscal,fix1);
869 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
870 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
872 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
873 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
874 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
878 /**************************
879 * CALCULATE INTERACTIONS *
880 **************************/
882 if (gmx_mm_any_lt(rsq20,rcutoff2))
885 /* REACTION-FIELD ELECTROSTATICS */
886 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_macc_ps(krf,rsq20,rinv20),crf));
887 felec = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
889 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
891 /* Update potential sum for this i atom from the interaction with this j atom. */
892 velec = _mm_and_ps(velec,cutoff_mask);
893 velec = _mm_andnot_ps(dummy_mask,velec);
894 velecsum = _mm_add_ps(velecsum,velec);
898 fscal = _mm_and_ps(fscal,cutoff_mask);
900 fscal = _mm_andnot_ps(dummy_mask,fscal);
902 /* Update vectorial force */
903 fix2 = _mm_macc_ps(dx20,fscal,fix2);
904 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
905 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
907 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
908 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
909 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
913 /**************************
914 * CALCULATE INTERACTIONS *
915 **************************/
917 if (gmx_mm_any_lt(rsq21,rcutoff2))
920 /* REACTION-FIELD ELECTROSTATICS */
921 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_macc_ps(krf,rsq21,rinv21),crf));
922 felec = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
924 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
926 /* Update potential sum for this i atom from the interaction with this j atom. */
927 velec = _mm_and_ps(velec,cutoff_mask);
928 velec = _mm_andnot_ps(dummy_mask,velec);
929 velecsum = _mm_add_ps(velecsum,velec);
933 fscal = _mm_and_ps(fscal,cutoff_mask);
935 fscal = _mm_andnot_ps(dummy_mask,fscal);
937 /* Update vectorial force */
938 fix2 = _mm_macc_ps(dx21,fscal,fix2);
939 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
940 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
942 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
943 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
944 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
948 /**************************
949 * CALCULATE INTERACTIONS *
950 **************************/
952 if (gmx_mm_any_lt(rsq22,rcutoff2))
955 /* REACTION-FIELD ELECTROSTATICS */
956 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_macc_ps(krf,rsq22,rinv22),crf));
957 felec = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
959 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
961 /* Update potential sum for this i atom from the interaction with this j atom. */
962 velec = _mm_and_ps(velec,cutoff_mask);
963 velec = _mm_andnot_ps(dummy_mask,velec);
964 velecsum = _mm_add_ps(velecsum,velec);
968 fscal = _mm_and_ps(fscal,cutoff_mask);
970 fscal = _mm_andnot_ps(dummy_mask,fscal);
972 /* Update vectorial force */
973 fix2 = _mm_macc_ps(dx22,fscal,fix2);
974 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
975 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
977 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
978 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
979 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
983 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
984 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
985 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
986 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
988 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
989 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
991 /* Inner loop uses 351 flops */
994 /* End of innermost loop */
996 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
997 f+i_coord_offset,fshift+i_shift_offset);
1000 /* Update potential energies */
1001 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1003 /* Increment number of inner iterations */
1004 inneriter += j_index_end - j_index_start;
1006 /* Outer loop uses 19 flops */
1009 /* Increment number of outer iterations */
1012 /* Update outer/inner flops */
1014 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_VF,outeriter*19 + inneriter*351);
1017 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwNone_GeomW3W3_F_avx_128_fma_single
1018 * Electrostatics interaction: ReactionField
1019 * VdW interaction: None
1020 * Geometry: Water3-Water3
1021 * Calculate force/pot: Force
1024 nb_kernel_ElecRFCut_VdwNone_GeomW3W3_F_avx_128_fma_single
1025 (t_nblist * gmx_restrict nlist,
1026 rvec * gmx_restrict xx,
1027 rvec * gmx_restrict ff,
1028 t_forcerec * gmx_restrict fr,
1029 t_mdatoms * gmx_restrict mdatoms,
1030 nb_kernel_data_t * gmx_restrict kernel_data,
1031 t_nrnb * gmx_restrict nrnb)
1033 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1034 * just 0 for non-waters.
1035 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
1036 * jnr indices corresponding to data put in the four positions in the SIMD register.
1038 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1039 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1040 int jnrA,jnrB,jnrC,jnrD;
1041 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1042 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1043 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1044 real rcutoff_scalar;
1045 real *shiftvec,*fshift,*x,*f;
1046 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1047 real scratch[4*DIM];
1048 __m128 fscal,rcutoff,rcutoff2,jidxall;
1050 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1052 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1054 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1055 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1056 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1057 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1058 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1059 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1060 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1061 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1062 __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1063 __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1064 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1065 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1066 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1067 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1068 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1069 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1070 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1072 __m128 dummy_mask,cutoff_mask;
1073 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1074 __m128 one = _mm_set1_ps(1.0);
1075 __m128 two = _mm_set1_ps(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_ps(fr->epsfac);
1088 charge = mdatoms->chargeA;
1089 krf = _mm_set1_ps(fr->ic->k_rf);
1090 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
1091 crf = _mm_set1_ps(fr->ic->c_rf);
1093 /* Setup water-specific parameters */
1094 inr = nlist->iinr[0];
1095 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
1096 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1097 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1099 jq0 = _mm_set1_ps(charge[inr+0]);
1100 jq1 = _mm_set1_ps(charge[inr+1]);
1101 jq2 = _mm_set1_ps(charge[inr+2]);
1102 qq00 = _mm_mul_ps(iq0,jq0);
1103 qq01 = _mm_mul_ps(iq0,jq1);
1104 qq02 = _mm_mul_ps(iq0,jq2);
1105 qq10 = _mm_mul_ps(iq1,jq0);
1106 qq11 = _mm_mul_ps(iq1,jq1);
1107 qq12 = _mm_mul_ps(iq1,jq2);
1108 qq20 = _mm_mul_ps(iq2,jq0);
1109 qq21 = _mm_mul_ps(iq2,jq1);
1110 qq22 = _mm_mul_ps(iq2,jq2);
1112 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1113 rcutoff_scalar = fr->rcoulomb;
1114 rcutoff = _mm_set1_ps(rcutoff_scalar);
1115 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
1117 /* Avoid stupid compiler warnings */
1118 jnrA = jnrB = jnrC = jnrD = 0;
1119 j_coord_offsetA = 0;
1120 j_coord_offsetB = 0;
1121 j_coord_offsetC = 0;
1122 j_coord_offsetD = 0;
1127 for(iidx=0;iidx<4*DIM;iidx++)
1129 scratch[iidx] = 0.0;
1132 /* Start outer loop over neighborlists */
1133 for(iidx=0; iidx<nri; iidx++)
1135 /* Load shift vector for this list */
1136 i_shift_offset = DIM*shiftidx[iidx];
1138 /* Load limits for loop over neighbors */
1139 j_index_start = jindex[iidx];
1140 j_index_end = jindex[iidx+1];
1142 /* Get outer coordinate index */
1144 i_coord_offset = DIM*inr;
1146 /* Load i particle coords and add shift vector */
1147 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1148 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1150 fix0 = _mm_setzero_ps();
1151 fiy0 = _mm_setzero_ps();
1152 fiz0 = _mm_setzero_ps();
1153 fix1 = _mm_setzero_ps();
1154 fiy1 = _mm_setzero_ps();
1155 fiz1 = _mm_setzero_ps();
1156 fix2 = _mm_setzero_ps();
1157 fiy2 = _mm_setzero_ps();
1158 fiz2 = _mm_setzero_ps();
1160 /* Start inner kernel loop */
1161 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1164 /* Get j neighbor index, and coordinate index */
1166 jnrB = jjnr[jidx+1];
1167 jnrC = jjnr[jidx+2];
1168 jnrD = jjnr[jidx+3];
1169 j_coord_offsetA = DIM*jnrA;
1170 j_coord_offsetB = DIM*jnrB;
1171 j_coord_offsetC = DIM*jnrC;
1172 j_coord_offsetD = DIM*jnrD;
1174 /* load j atom coordinates */
1175 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1176 x+j_coord_offsetC,x+j_coord_offsetD,
1177 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1179 /* Calculate displacement vector */
1180 dx00 = _mm_sub_ps(ix0,jx0);
1181 dy00 = _mm_sub_ps(iy0,jy0);
1182 dz00 = _mm_sub_ps(iz0,jz0);
1183 dx01 = _mm_sub_ps(ix0,jx1);
1184 dy01 = _mm_sub_ps(iy0,jy1);
1185 dz01 = _mm_sub_ps(iz0,jz1);
1186 dx02 = _mm_sub_ps(ix0,jx2);
1187 dy02 = _mm_sub_ps(iy0,jy2);
1188 dz02 = _mm_sub_ps(iz0,jz2);
1189 dx10 = _mm_sub_ps(ix1,jx0);
1190 dy10 = _mm_sub_ps(iy1,jy0);
1191 dz10 = _mm_sub_ps(iz1,jz0);
1192 dx11 = _mm_sub_ps(ix1,jx1);
1193 dy11 = _mm_sub_ps(iy1,jy1);
1194 dz11 = _mm_sub_ps(iz1,jz1);
1195 dx12 = _mm_sub_ps(ix1,jx2);
1196 dy12 = _mm_sub_ps(iy1,jy2);
1197 dz12 = _mm_sub_ps(iz1,jz2);
1198 dx20 = _mm_sub_ps(ix2,jx0);
1199 dy20 = _mm_sub_ps(iy2,jy0);
1200 dz20 = _mm_sub_ps(iz2,jz0);
1201 dx21 = _mm_sub_ps(ix2,jx1);
1202 dy21 = _mm_sub_ps(iy2,jy1);
1203 dz21 = _mm_sub_ps(iz2,jz1);
1204 dx22 = _mm_sub_ps(ix2,jx2);
1205 dy22 = _mm_sub_ps(iy2,jy2);
1206 dz22 = _mm_sub_ps(iz2,jz2);
1208 /* Calculate squared distance and things based on it */
1209 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1210 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1211 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1212 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1213 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1214 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1215 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1216 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1217 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1219 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1220 rinv01 = gmx_mm_invsqrt_ps(rsq01);
1221 rinv02 = gmx_mm_invsqrt_ps(rsq02);
1222 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1223 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1224 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1225 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1226 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1227 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1229 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1230 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
1231 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
1232 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1233 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1234 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1235 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1236 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1237 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1239 fjx0 = _mm_setzero_ps();
1240 fjy0 = _mm_setzero_ps();
1241 fjz0 = _mm_setzero_ps();
1242 fjx1 = _mm_setzero_ps();
1243 fjy1 = _mm_setzero_ps();
1244 fjz1 = _mm_setzero_ps();
1245 fjx2 = _mm_setzero_ps();
1246 fjy2 = _mm_setzero_ps();
1247 fjz2 = _mm_setzero_ps();
1249 /**************************
1250 * CALCULATE INTERACTIONS *
1251 **************************/
1253 if (gmx_mm_any_lt(rsq00,rcutoff2))
1256 /* REACTION-FIELD ELECTROSTATICS */
1257 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
1259 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1263 fscal = _mm_and_ps(fscal,cutoff_mask);
1265 /* Update vectorial force */
1266 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1267 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1268 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1270 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1271 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1272 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1276 /**************************
1277 * CALCULATE INTERACTIONS *
1278 **************************/
1280 if (gmx_mm_any_lt(rsq01,rcutoff2))
1283 /* REACTION-FIELD ELECTROSTATICS */
1284 felec = _mm_mul_ps(qq01,_mm_msub_ps(rinv01,rinvsq01,krf2));
1286 cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2);
1290 fscal = _mm_and_ps(fscal,cutoff_mask);
1292 /* Update vectorial force */
1293 fix0 = _mm_macc_ps(dx01,fscal,fix0);
1294 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
1295 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
1297 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
1298 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
1299 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
1303 /**************************
1304 * CALCULATE INTERACTIONS *
1305 **************************/
1307 if (gmx_mm_any_lt(rsq02,rcutoff2))
1310 /* REACTION-FIELD ELECTROSTATICS */
1311 felec = _mm_mul_ps(qq02,_mm_msub_ps(rinv02,rinvsq02,krf2));
1313 cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2);
1317 fscal = _mm_and_ps(fscal,cutoff_mask);
1319 /* Update vectorial force */
1320 fix0 = _mm_macc_ps(dx02,fscal,fix0);
1321 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
1322 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
1324 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
1325 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
1326 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
1330 /**************************
1331 * CALCULATE INTERACTIONS *
1332 **************************/
1334 if (gmx_mm_any_lt(rsq10,rcutoff2))
1337 /* REACTION-FIELD ELECTROSTATICS */
1338 felec = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
1340 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
1344 fscal = _mm_and_ps(fscal,cutoff_mask);
1346 /* Update vectorial force */
1347 fix1 = _mm_macc_ps(dx10,fscal,fix1);
1348 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
1349 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
1351 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
1352 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
1353 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
1357 /**************************
1358 * CALCULATE INTERACTIONS *
1359 **************************/
1361 if (gmx_mm_any_lt(rsq11,rcutoff2))
1364 /* REACTION-FIELD ELECTROSTATICS */
1365 felec = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
1367 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
1371 fscal = _mm_and_ps(fscal,cutoff_mask);
1373 /* Update vectorial force */
1374 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1375 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1376 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1378 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1379 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1380 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1384 /**************************
1385 * CALCULATE INTERACTIONS *
1386 **************************/
1388 if (gmx_mm_any_lt(rsq12,rcutoff2))
1391 /* REACTION-FIELD ELECTROSTATICS */
1392 felec = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
1394 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
1398 fscal = _mm_and_ps(fscal,cutoff_mask);
1400 /* Update vectorial force */
1401 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1402 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1403 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1405 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1406 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1407 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1411 /**************************
1412 * CALCULATE INTERACTIONS *
1413 **************************/
1415 if (gmx_mm_any_lt(rsq20,rcutoff2))
1418 /* REACTION-FIELD ELECTROSTATICS */
1419 felec = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
1421 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1425 fscal = _mm_and_ps(fscal,cutoff_mask);
1427 /* Update vectorial force */
1428 fix2 = _mm_macc_ps(dx20,fscal,fix2);
1429 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
1430 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
1432 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
1433 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
1434 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
1438 /**************************
1439 * CALCULATE INTERACTIONS *
1440 **************************/
1442 if (gmx_mm_any_lt(rsq21,rcutoff2))
1445 /* REACTION-FIELD ELECTROSTATICS */
1446 felec = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
1448 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
1452 fscal = _mm_and_ps(fscal,cutoff_mask);
1454 /* Update vectorial force */
1455 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1456 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1457 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1459 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1460 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1461 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1465 /**************************
1466 * CALCULATE INTERACTIONS *
1467 **************************/
1469 if (gmx_mm_any_lt(rsq22,rcutoff2))
1472 /* REACTION-FIELD ELECTROSTATICS */
1473 felec = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
1475 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
1479 fscal = _mm_and_ps(fscal,cutoff_mask);
1481 /* Update vectorial force */
1482 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1483 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1484 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1486 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1487 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1488 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1492 fjptrA = f+j_coord_offsetA;
1493 fjptrB = f+j_coord_offsetB;
1494 fjptrC = f+j_coord_offsetC;
1495 fjptrD = f+j_coord_offsetD;
1497 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1498 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1500 /* Inner loop uses 297 flops */
1503 if(jidx<j_index_end)
1506 /* Get j neighbor index, and coordinate index */
1507 jnrlistA = jjnr[jidx];
1508 jnrlistB = jjnr[jidx+1];
1509 jnrlistC = jjnr[jidx+2];
1510 jnrlistD = jjnr[jidx+3];
1511 /* Sign of each element will be negative for non-real atoms.
1512 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1513 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1515 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1516 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1517 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1518 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1519 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1520 j_coord_offsetA = DIM*jnrA;
1521 j_coord_offsetB = DIM*jnrB;
1522 j_coord_offsetC = DIM*jnrC;
1523 j_coord_offsetD = DIM*jnrD;
1525 /* load j atom coordinates */
1526 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1527 x+j_coord_offsetC,x+j_coord_offsetD,
1528 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1530 /* Calculate displacement vector */
1531 dx00 = _mm_sub_ps(ix0,jx0);
1532 dy00 = _mm_sub_ps(iy0,jy0);
1533 dz00 = _mm_sub_ps(iz0,jz0);
1534 dx01 = _mm_sub_ps(ix0,jx1);
1535 dy01 = _mm_sub_ps(iy0,jy1);
1536 dz01 = _mm_sub_ps(iz0,jz1);
1537 dx02 = _mm_sub_ps(ix0,jx2);
1538 dy02 = _mm_sub_ps(iy0,jy2);
1539 dz02 = _mm_sub_ps(iz0,jz2);
1540 dx10 = _mm_sub_ps(ix1,jx0);
1541 dy10 = _mm_sub_ps(iy1,jy0);
1542 dz10 = _mm_sub_ps(iz1,jz0);
1543 dx11 = _mm_sub_ps(ix1,jx1);
1544 dy11 = _mm_sub_ps(iy1,jy1);
1545 dz11 = _mm_sub_ps(iz1,jz1);
1546 dx12 = _mm_sub_ps(ix1,jx2);
1547 dy12 = _mm_sub_ps(iy1,jy2);
1548 dz12 = _mm_sub_ps(iz1,jz2);
1549 dx20 = _mm_sub_ps(ix2,jx0);
1550 dy20 = _mm_sub_ps(iy2,jy0);
1551 dz20 = _mm_sub_ps(iz2,jz0);
1552 dx21 = _mm_sub_ps(ix2,jx1);
1553 dy21 = _mm_sub_ps(iy2,jy1);
1554 dz21 = _mm_sub_ps(iz2,jz1);
1555 dx22 = _mm_sub_ps(ix2,jx2);
1556 dy22 = _mm_sub_ps(iy2,jy2);
1557 dz22 = _mm_sub_ps(iz2,jz2);
1559 /* Calculate squared distance and things based on it */
1560 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1561 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1562 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1563 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1564 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1565 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1566 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1567 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1568 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1570 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1571 rinv01 = gmx_mm_invsqrt_ps(rsq01);
1572 rinv02 = gmx_mm_invsqrt_ps(rsq02);
1573 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1574 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1575 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1576 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1577 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1578 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1580 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1581 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
1582 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
1583 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1584 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1585 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1586 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1587 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1588 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1590 fjx0 = _mm_setzero_ps();
1591 fjy0 = _mm_setzero_ps();
1592 fjz0 = _mm_setzero_ps();
1593 fjx1 = _mm_setzero_ps();
1594 fjy1 = _mm_setzero_ps();
1595 fjz1 = _mm_setzero_ps();
1596 fjx2 = _mm_setzero_ps();
1597 fjy2 = _mm_setzero_ps();
1598 fjz2 = _mm_setzero_ps();
1600 /**************************
1601 * CALCULATE INTERACTIONS *
1602 **************************/
1604 if (gmx_mm_any_lt(rsq00,rcutoff2))
1607 /* REACTION-FIELD ELECTROSTATICS */
1608 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
1610 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1614 fscal = _mm_and_ps(fscal,cutoff_mask);
1616 fscal = _mm_andnot_ps(dummy_mask,fscal);
1618 /* Update vectorial force */
1619 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1620 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1621 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1623 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1624 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1625 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1629 /**************************
1630 * CALCULATE INTERACTIONS *
1631 **************************/
1633 if (gmx_mm_any_lt(rsq01,rcutoff2))
1636 /* REACTION-FIELD ELECTROSTATICS */
1637 felec = _mm_mul_ps(qq01,_mm_msub_ps(rinv01,rinvsq01,krf2));
1639 cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2);
1643 fscal = _mm_and_ps(fscal,cutoff_mask);
1645 fscal = _mm_andnot_ps(dummy_mask,fscal);
1647 /* Update vectorial force */
1648 fix0 = _mm_macc_ps(dx01,fscal,fix0);
1649 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
1650 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
1652 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
1653 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
1654 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
1658 /**************************
1659 * CALCULATE INTERACTIONS *
1660 **************************/
1662 if (gmx_mm_any_lt(rsq02,rcutoff2))
1665 /* REACTION-FIELD ELECTROSTATICS */
1666 felec = _mm_mul_ps(qq02,_mm_msub_ps(rinv02,rinvsq02,krf2));
1668 cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2);
1672 fscal = _mm_and_ps(fscal,cutoff_mask);
1674 fscal = _mm_andnot_ps(dummy_mask,fscal);
1676 /* Update vectorial force */
1677 fix0 = _mm_macc_ps(dx02,fscal,fix0);
1678 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
1679 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
1681 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
1682 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
1683 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
1687 /**************************
1688 * CALCULATE INTERACTIONS *
1689 **************************/
1691 if (gmx_mm_any_lt(rsq10,rcutoff2))
1694 /* REACTION-FIELD ELECTROSTATICS */
1695 felec = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
1697 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
1701 fscal = _mm_and_ps(fscal,cutoff_mask);
1703 fscal = _mm_andnot_ps(dummy_mask,fscal);
1705 /* Update vectorial force */
1706 fix1 = _mm_macc_ps(dx10,fscal,fix1);
1707 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
1708 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
1710 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
1711 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
1712 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
1716 /**************************
1717 * CALCULATE INTERACTIONS *
1718 **************************/
1720 if (gmx_mm_any_lt(rsq11,rcutoff2))
1723 /* REACTION-FIELD ELECTROSTATICS */
1724 felec = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
1726 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
1730 fscal = _mm_and_ps(fscal,cutoff_mask);
1732 fscal = _mm_andnot_ps(dummy_mask,fscal);
1734 /* Update vectorial force */
1735 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1736 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1737 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1739 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1740 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1741 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1745 /**************************
1746 * CALCULATE INTERACTIONS *
1747 **************************/
1749 if (gmx_mm_any_lt(rsq12,rcutoff2))
1752 /* REACTION-FIELD ELECTROSTATICS */
1753 felec = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
1755 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
1759 fscal = _mm_and_ps(fscal,cutoff_mask);
1761 fscal = _mm_andnot_ps(dummy_mask,fscal);
1763 /* Update vectorial force */
1764 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1765 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1766 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1768 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1769 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1770 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1774 /**************************
1775 * CALCULATE INTERACTIONS *
1776 **************************/
1778 if (gmx_mm_any_lt(rsq20,rcutoff2))
1781 /* REACTION-FIELD ELECTROSTATICS */
1782 felec = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
1784 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1788 fscal = _mm_and_ps(fscal,cutoff_mask);
1790 fscal = _mm_andnot_ps(dummy_mask,fscal);
1792 /* Update vectorial force */
1793 fix2 = _mm_macc_ps(dx20,fscal,fix2);
1794 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
1795 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
1797 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
1798 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
1799 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
1803 /**************************
1804 * CALCULATE INTERACTIONS *
1805 **************************/
1807 if (gmx_mm_any_lt(rsq21,rcutoff2))
1810 /* REACTION-FIELD ELECTROSTATICS */
1811 felec = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
1813 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
1817 fscal = _mm_and_ps(fscal,cutoff_mask);
1819 fscal = _mm_andnot_ps(dummy_mask,fscal);
1821 /* Update vectorial force */
1822 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1823 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1824 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1826 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1827 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1828 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1832 /**************************
1833 * CALCULATE INTERACTIONS *
1834 **************************/
1836 if (gmx_mm_any_lt(rsq22,rcutoff2))
1839 /* REACTION-FIELD ELECTROSTATICS */
1840 felec = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
1842 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
1846 fscal = _mm_and_ps(fscal,cutoff_mask);
1848 fscal = _mm_andnot_ps(dummy_mask,fscal);
1850 /* Update vectorial force */
1851 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1852 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1853 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1855 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1856 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1857 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1861 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1862 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1863 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1864 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1866 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1867 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1869 /* Inner loop uses 297 flops */
1872 /* End of innermost loop */
1874 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1875 f+i_coord_offset,fshift+i_shift_offset);
1877 /* Increment number of inner iterations */
1878 inneriter += j_index_end - j_index_start;
1880 /* Outer loop uses 18 flops */
1883 /* Increment number of outer iterations */
1886 /* Update outer/inner flops */
1888 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_F,outeriter*18 + inneriter*297);