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_VdwNone_GeomW4W4_VF_avx_128_fma_single
38 * Electrostatics interaction: ReactionField
39 * VdW interaction: None
40 * Geometry: Water4-Water4
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecRF_VdwNone_GeomW4W4_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 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
72 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
74 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
75 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
76 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
77 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
78 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
79 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
80 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
81 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
82 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
83 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
84 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
85 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
86 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
87 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
88 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
89 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
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 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
116 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
117 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
119 jq1 = _mm_set1_ps(charge[inr+1]);
120 jq2 = _mm_set1_ps(charge[inr+2]);
121 jq3 = _mm_set1_ps(charge[inr+3]);
122 qq11 = _mm_mul_ps(iq1,jq1);
123 qq12 = _mm_mul_ps(iq1,jq2);
124 qq13 = _mm_mul_ps(iq1,jq3);
125 qq21 = _mm_mul_ps(iq2,jq1);
126 qq22 = _mm_mul_ps(iq2,jq2);
127 qq23 = _mm_mul_ps(iq2,jq3);
128 qq31 = _mm_mul_ps(iq3,jq1);
129 qq32 = _mm_mul_ps(iq3,jq2);
130 qq33 = _mm_mul_ps(iq3,jq3);
132 /* Avoid stupid compiler warnings */
133 jnrA = jnrB = jnrC = jnrD = 0;
142 for(iidx=0;iidx<4*DIM;iidx++)
147 /* Start outer loop over neighborlists */
148 for(iidx=0; iidx<nri; iidx++)
150 /* Load shift vector for this list */
151 i_shift_offset = DIM*shiftidx[iidx];
153 /* Load limits for loop over neighbors */
154 j_index_start = jindex[iidx];
155 j_index_end = jindex[iidx+1];
157 /* Get outer coordinate index */
159 i_coord_offset = DIM*inr;
161 /* Load i particle coords and add shift vector */
162 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
163 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
165 fix1 = _mm_setzero_ps();
166 fiy1 = _mm_setzero_ps();
167 fiz1 = _mm_setzero_ps();
168 fix2 = _mm_setzero_ps();
169 fiy2 = _mm_setzero_ps();
170 fiz2 = _mm_setzero_ps();
171 fix3 = _mm_setzero_ps();
172 fiy3 = _mm_setzero_ps();
173 fiz3 = _mm_setzero_ps();
175 /* Reset potential sums */
176 velecsum = _mm_setzero_ps();
178 /* Start inner kernel loop */
179 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
182 /* Get j neighbor index, and coordinate index */
187 j_coord_offsetA = DIM*jnrA;
188 j_coord_offsetB = DIM*jnrB;
189 j_coord_offsetC = DIM*jnrC;
190 j_coord_offsetD = DIM*jnrD;
192 /* load j atom coordinates */
193 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
194 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
195 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
197 /* Calculate displacement vector */
198 dx11 = _mm_sub_ps(ix1,jx1);
199 dy11 = _mm_sub_ps(iy1,jy1);
200 dz11 = _mm_sub_ps(iz1,jz1);
201 dx12 = _mm_sub_ps(ix1,jx2);
202 dy12 = _mm_sub_ps(iy1,jy2);
203 dz12 = _mm_sub_ps(iz1,jz2);
204 dx13 = _mm_sub_ps(ix1,jx3);
205 dy13 = _mm_sub_ps(iy1,jy3);
206 dz13 = _mm_sub_ps(iz1,jz3);
207 dx21 = _mm_sub_ps(ix2,jx1);
208 dy21 = _mm_sub_ps(iy2,jy1);
209 dz21 = _mm_sub_ps(iz2,jz1);
210 dx22 = _mm_sub_ps(ix2,jx2);
211 dy22 = _mm_sub_ps(iy2,jy2);
212 dz22 = _mm_sub_ps(iz2,jz2);
213 dx23 = _mm_sub_ps(ix2,jx3);
214 dy23 = _mm_sub_ps(iy2,jy3);
215 dz23 = _mm_sub_ps(iz2,jz3);
216 dx31 = _mm_sub_ps(ix3,jx1);
217 dy31 = _mm_sub_ps(iy3,jy1);
218 dz31 = _mm_sub_ps(iz3,jz1);
219 dx32 = _mm_sub_ps(ix3,jx2);
220 dy32 = _mm_sub_ps(iy3,jy2);
221 dz32 = _mm_sub_ps(iz3,jz2);
222 dx33 = _mm_sub_ps(ix3,jx3);
223 dy33 = _mm_sub_ps(iy3,jy3);
224 dz33 = _mm_sub_ps(iz3,jz3);
226 /* Calculate squared distance and things based on it */
227 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
228 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
229 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
230 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
231 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
232 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
233 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
234 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
235 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
237 rinv11 = gmx_mm_invsqrt_ps(rsq11);
238 rinv12 = gmx_mm_invsqrt_ps(rsq12);
239 rinv13 = gmx_mm_invsqrt_ps(rsq13);
240 rinv21 = gmx_mm_invsqrt_ps(rsq21);
241 rinv22 = gmx_mm_invsqrt_ps(rsq22);
242 rinv23 = gmx_mm_invsqrt_ps(rsq23);
243 rinv31 = gmx_mm_invsqrt_ps(rsq31);
244 rinv32 = gmx_mm_invsqrt_ps(rsq32);
245 rinv33 = gmx_mm_invsqrt_ps(rsq33);
247 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
248 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
249 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
250 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
251 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
252 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
253 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
254 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
255 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
257 fjx1 = _mm_setzero_ps();
258 fjy1 = _mm_setzero_ps();
259 fjz1 = _mm_setzero_ps();
260 fjx2 = _mm_setzero_ps();
261 fjy2 = _mm_setzero_ps();
262 fjz2 = _mm_setzero_ps();
263 fjx3 = _mm_setzero_ps();
264 fjy3 = _mm_setzero_ps();
265 fjz3 = _mm_setzero_ps();
267 /**************************
268 * CALCULATE INTERACTIONS *
269 **************************/
271 /* REACTION-FIELD ELECTROSTATICS */
272 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_macc_ps(krf,rsq11,rinv11),crf));
273 felec = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
275 /* Update potential sum for this i atom from the interaction with this j atom. */
276 velecsum = _mm_add_ps(velecsum,velec);
280 /* Update vectorial force */
281 fix1 = _mm_macc_ps(dx11,fscal,fix1);
282 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
283 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
285 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
286 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
287 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
289 /**************************
290 * CALCULATE INTERACTIONS *
291 **************************/
293 /* REACTION-FIELD ELECTROSTATICS */
294 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_macc_ps(krf,rsq12,rinv12),crf));
295 felec = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
297 /* Update potential sum for this i atom from the interaction with this j atom. */
298 velecsum = _mm_add_ps(velecsum,velec);
302 /* Update vectorial force */
303 fix1 = _mm_macc_ps(dx12,fscal,fix1);
304 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
305 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
307 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
308 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
309 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
311 /**************************
312 * CALCULATE INTERACTIONS *
313 **************************/
315 /* REACTION-FIELD ELECTROSTATICS */
316 velec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_macc_ps(krf,rsq13,rinv13),crf));
317 felec = _mm_mul_ps(qq13,_mm_msub_ps(rinv13,rinvsq13,krf2));
319 /* Update potential sum for this i atom from the interaction with this j atom. */
320 velecsum = _mm_add_ps(velecsum,velec);
324 /* Update vectorial force */
325 fix1 = _mm_macc_ps(dx13,fscal,fix1);
326 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
327 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
329 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
330 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
331 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
333 /**************************
334 * CALCULATE INTERACTIONS *
335 **************************/
337 /* REACTION-FIELD ELECTROSTATICS */
338 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_macc_ps(krf,rsq21,rinv21),crf));
339 felec = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
341 /* Update potential sum for this i atom from the interaction with this j atom. */
342 velecsum = _mm_add_ps(velecsum,velec);
346 /* Update vectorial force */
347 fix2 = _mm_macc_ps(dx21,fscal,fix2);
348 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
349 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
351 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
352 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
353 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
355 /**************************
356 * CALCULATE INTERACTIONS *
357 **************************/
359 /* REACTION-FIELD ELECTROSTATICS */
360 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_macc_ps(krf,rsq22,rinv22),crf));
361 felec = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
363 /* Update potential sum for this i atom from the interaction with this j atom. */
364 velecsum = _mm_add_ps(velecsum,velec);
368 /* Update vectorial force */
369 fix2 = _mm_macc_ps(dx22,fscal,fix2);
370 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
371 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
373 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
374 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
375 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
377 /**************************
378 * CALCULATE INTERACTIONS *
379 **************************/
381 /* REACTION-FIELD ELECTROSTATICS */
382 velec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_macc_ps(krf,rsq23,rinv23),crf));
383 felec = _mm_mul_ps(qq23,_mm_msub_ps(rinv23,rinvsq23,krf2));
385 /* Update potential sum for this i atom from the interaction with this j atom. */
386 velecsum = _mm_add_ps(velecsum,velec);
390 /* Update vectorial force */
391 fix2 = _mm_macc_ps(dx23,fscal,fix2);
392 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
393 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
395 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
396 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
397 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
399 /**************************
400 * CALCULATE INTERACTIONS *
401 **************************/
403 /* REACTION-FIELD ELECTROSTATICS */
404 velec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_macc_ps(krf,rsq31,rinv31),crf));
405 felec = _mm_mul_ps(qq31,_mm_msub_ps(rinv31,rinvsq31,krf2));
407 /* Update potential sum for this i atom from the interaction with this j atom. */
408 velecsum = _mm_add_ps(velecsum,velec);
412 /* Update vectorial force */
413 fix3 = _mm_macc_ps(dx31,fscal,fix3);
414 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
415 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
417 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
418 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
419 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
421 /**************************
422 * CALCULATE INTERACTIONS *
423 **************************/
425 /* REACTION-FIELD ELECTROSTATICS */
426 velec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_macc_ps(krf,rsq32,rinv32),crf));
427 felec = _mm_mul_ps(qq32,_mm_msub_ps(rinv32,rinvsq32,krf2));
429 /* Update potential sum for this i atom from the interaction with this j atom. */
430 velecsum = _mm_add_ps(velecsum,velec);
434 /* Update vectorial force */
435 fix3 = _mm_macc_ps(dx32,fscal,fix3);
436 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
437 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
439 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
440 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
441 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
443 /**************************
444 * CALCULATE INTERACTIONS *
445 **************************/
447 /* REACTION-FIELD ELECTROSTATICS */
448 velec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_macc_ps(krf,rsq33,rinv33),crf));
449 felec = _mm_mul_ps(qq33,_mm_msub_ps(rinv33,rinvsq33,krf2));
451 /* Update potential sum for this i atom from the interaction with this j atom. */
452 velecsum = _mm_add_ps(velecsum,velec);
456 /* Update vectorial force */
457 fix3 = _mm_macc_ps(dx33,fscal,fix3);
458 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
459 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
461 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
462 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
463 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
465 fjptrA = f+j_coord_offsetA;
466 fjptrB = f+j_coord_offsetB;
467 fjptrC = f+j_coord_offsetC;
468 fjptrD = f+j_coord_offsetD;
470 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
471 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
473 /* Inner loop uses 315 flops */
479 /* Get j neighbor index, and coordinate index */
480 jnrlistA = jjnr[jidx];
481 jnrlistB = jjnr[jidx+1];
482 jnrlistC = jjnr[jidx+2];
483 jnrlistD = jjnr[jidx+3];
484 /* Sign of each element will be negative for non-real atoms.
485 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
486 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
488 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
489 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
490 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
491 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
492 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
493 j_coord_offsetA = DIM*jnrA;
494 j_coord_offsetB = DIM*jnrB;
495 j_coord_offsetC = DIM*jnrC;
496 j_coord_offsetD = DIM*jnrD;
498 /* load j atom coordinates */
499 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
500 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
501 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
503 /* Calculate displacement vector */
504 dx11 = _mm_sub_ps(ix1,jx1);
505 dy11 = _mm_sub_ps(iy1,jy1);
506 dz11 = _mm_sub_ps(iz1,jz1);
507 dx12 = _mm_sub_ps(ix1,jx2);
508 dy12 = _mm_sub_ps(iy1,jy2);
509 dz12 = _mm_sub_ps(iz1,jz2);
510 dx13 = _mm_sub_ps(ix1,jx3);
511 dy13 = _mm_sub_ps(iy1,jy3);
512 dz13 = _mm_sub_ps(iz1,jz3);
513 dx21 = _mm_sub_ps(ix2,jx1);
514 dy21 = _mm_sub_ps(iy2,jy1);
515 dz21 = _mm_sub_ps(iz2,jz1);
516 dx22 = _mm_sub_ps(ix2,jx2);
517 dy22 = _mm_sub_ps(iy2,jy2);
518 dz22 = _mm_sub_ps(iz2,jz2);
519 dx23 = _mm_sub_ps(ix2,jx3);
520 dy23 = _mm_sub_ps(iy2,jy3);
521 dz23 = _mm_sub_ps(iz2,jz3);
522 dx31 = _mm_sub_ps(ix3,jx1);
523 dy31 = _mm_sub_ps(iy3,jy1);
524 dz31 = _mm_sub_ps(iz3,jz1);
525 dx32 = _mm_sub_ps(ix3,jx2);
526 dy32 = _mm_sub_ps(iy3,jy2);
527 dz32 = _mm_sub_ps(iz3,jz2);
528 dx33 = _mm_sub_ps(ix3,jx3);
529 dy33 = _mm_sub_ps(iy3,jy3);
530 dz33 = _mm_sub_ps(iz3,jz3);
532 /* Calculate squared distance and things based on it */
533 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
534 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
535 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
536 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
537 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
538 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
539 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
540 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
541 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
543 rinv11 = gmx_mm_invsqrt_ps(rsq11);
544 rinv12 = gmx_mm_invsqrt_ps(rsq12);
545 rinv13 = gmx_mm_invsqrt_ps(rsq13);
546 rinv21 = gmx_mm_invsqrt_ps(rsq21);
547 rinv22 = gmx_mm_invsqrt_ps(rsq22);
548 rinv23 = gmx_mm_invsqrt_ps(rsq23);
549 rinv31 = gmx_mm_invsqrt_ps(rsq31);
550 rinv32 = gmx_mm_invsqrt_ps(rsq32);
551 rinv33 = gmx_mm_invsqrt_ps(rsq33);
553 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
554 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
555 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
556 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
557 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
558 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
559 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
560 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
561 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
563 fjx1 = _mm_setzero_ps();
564 fjy1 = _mm_setzero_ps();
565 fjz1 = _mm_setzero_ps();
566 fjx2 = _mm_setzero_ps();
567 fjy2 = _mm_setzero_ps();
568 fjz2 = _mm_setzero_ps();
569 fjx3 = _mm_setzero_ps();
570 fjy3 = _mm_setzero_ps();
571 fjz3 = _mm_setzero_ps();
573 /**************************
574 * CALCULATE INTERACTIONS *
575 **************************/
577 /* REACTION-FIELD ELECTROSTATICS */
578 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_macc_ps(krf,rsq11,rinv11),crf));
579 felec = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
581 /* Update potential sum for this i atom from the interaction with this j atom. */
582 velec = _mm_andnot_ps(dummy_mask,velec);
583 velecsum = _mm_add_ps(velecsum,velec);
587 fscal = _mm_andnot_ps(dummy_mask,fscal);
589 /* Update vectorial force */
590 fix1 = _mm_macc_ps(dx11,fscal,fix1);
591 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
592 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
594 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
595 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
596 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
598 /**************************
599 * CALCULATE INTERACTIONS *
600 **************************/
602 /* REACTION-FIELD ELECTROSTATICS */
603 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_macc_ps(krf,rsq12,rinv12),crf));
604 felec = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
606 /* Update potential sum for this i atom from the interaction with this j atom. */
607 velec = _mm_andnot_ps(dummy_mask,velec);
608 velecsum = _mm_add_ps(velecsum,velec);
612 fscal = _mm_andnot_ps(dummy_mask,fscal);
614 /* Update vectorial force */
615 fix1 = _mm_macc_ps(dx12,fscal,fix1);
616 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
617 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
619 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
620 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
621 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
623 /**************************
624 * CALCULATE INTERACTIONS *
625 **************************/
627 /* REACTION-FIELD ELECTROSTATICS */
628 velec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_macc_ps(krf,rsq13,rinv13),crf));
629 felec = _mm_mul_ps(qq13,_mm_msub_ps(rinv13,rinvsq13,krf2));
631 /* Update potential sum for this i atom from the interaction with this j atom. */
632 velec = _mm_andnot_ps(dummy_mask,velec);
633 velecsum = _mm_add_ps(velecsum,velec);
637 fscal = _mm_andnot_ps(dummy_mask,fscal);
639 /* Update vectorial force */
640 fix1 = _mm_macc_ps(dx13,fscal,fix1);
641 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
642 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
644 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
645 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
646 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
648 /**************************
649 * CALCULATE INTERACTIONS *
650 **************************/
652 /* REACTION-FIELD ELECTROSTATICS */
653 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_macc_ps(krf,rsq21,rinv21),crf));
654 felec = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
656 /* Update potential sum for this i atom from the interaction with this j atom. */
657 velec = _mm_andnot_ps(dummy_mask,velec);
658 velecsum = _mm_add_ps(velecsum,velec);
662 fscal = _mm_andnot_ps(dummy_mask,fscal);
664 /* Update vectorial force */
665 fix2 = _mm_macc_ps(dx21,fscal,fix2);
666 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
667 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
669 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
670 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
671 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
673 /**************************
674 * CALCULATE INTERACTIONS *
675 **************************/
677 /* REACTION-FIELD ELECTROSTATICS */
678 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_macc_ps(krf,rsq22,rinv22),crf));
679 felec = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
681 /* Update potential sum for this i atom from the interaction with this j atom. */
682 velec = _mm_andnot_ps(dummy_mask,velec);
683 velecsum = _mm_add_ps(velecsum,velec);
687 fscal = _mm_andnot_ps(dummy_mask,fscal);
689 /* Update vectorial force */
690 fix2 = _mm_macc_ps(dx22,fscal,fix2);
691 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
692 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
694 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
695 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
696 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
698 /**************************
699 * CALCULATE INTERACTIONS *
700 **************************/
702 /* REACTION-FIELD ELECTROSTATICS */
703 velec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_macc_ps(krf,rsq23,rinv23),crf));
704 felec = _mm_mul_ps(qq23,_mm_msub_ps(rinv23,rinvsq23,krf2));
706 /* Update potential sum for this i atom from the interaction with this j atom. */
707 velec = _mm_andnot_ps(dummy_mask,velec);
708 velecsum = _mm_add_ps(velecsum,velec);
712 fscal = _mm_andnot_ps(dummy_mask,fscal);
714 /* Update vectorial force */
715 fix2 = _mm_macc_ps(dx23,fscal,fix2);
716 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
717 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
719 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
720 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
721 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
723 /**************************
724 * CALCULATE INTERACTIONS *
725 **************************/
727 /* REACTION-FIELD ELECTROSTATICS */
728 velec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_macc_ps(krf,rsq31,rinv31),crf));
729 felec = _mm_mul_ps(qq31,_mm_msub_ps(rinv31,rinvsq31,krf2));
731 /* Update potential sum for this i atom from the interaction with this j atom. */
732 velec = _mm_andnot_ps(dummy_mask,velec);
733 velecsum = _mm_add_ps(velecsum,velec);
737 fscal = _mm_andnot_ps(dummy_mask,fscal);
739 /* Update vectorial force */
740 fix3 = _mm_macc_ps(dx31,fscal,fix3);
741 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
742 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
744 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
745 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
746 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
748 /**************************
749 * CALCULATE INTERACTIONS *
750 **************************/
752 /* REACTION-FIELD ELECTROSTATICS */
753 velec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_macc_ps(krf,rsq32,rinv32),crf));
754 felec = _mm_mul_ps(qq32,_mm_msub_ps(rinv32,rinvsq32,krf2));
756 /* Update potential sum for this i atom from the interaction with this j atom. */
757 velec = _mm_andnot_ps(dummy_mask,velec);
758 velecsum = _mm_add_ps(velecsum,velec);
762 fscal = _mm_andnot_ps(dummy_mask,fscal);
764 /* Update vectorial force */
765 fix3 = _mm_macc_ps(dx32,fscal,fix3);
766 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
767 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
769 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
770 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
771 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
773 /**************************
774 * CALCULATE INTERACTIONS *
775 **************************/
777 /* REACTION-FIELD ELECTROSTATICS */
778 velec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_macc_ps(krf,rsq33,rinv33),crf));
779 felec = _mm_mul_ps(qq33,_mm_msub_ps(rinv33,rinvsq33,krf2));
781 /* Update potential sum for this i atom from the interaction with this j atom. */
782 velec = _mm_andnot_ps(dummy_mask,velec);
783 velecsum = _mm_add_ps(velecsum,velec);
787 fscal = _mm_andnot_ps(dummy_mask,fscal);
789 /* Update vectorial force */
790 fix3 = _mm_macc_ps(dx33,fscal,fix3);
791 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
792 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
794 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
795 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
796 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
798 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
799 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
800 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
801 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
803 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
804 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
806 /* Inner loop uses 315 flops */
809 /* End of innermost loop */
811 gmx_mm_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
812 f+i_coord_offset+DIM,fshift+i_shift_offset);
815 /* Update potential energies */
816 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
818 /* Increment number of inner iterations */
819 inneriter += j_index_end - j_index_start;
821 /* Outer loop uses 19 flops */
824 /* Increment number of outer iterations */
827 /* Update outer/inner flops */
829 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_VF,outeriter*19 + inneriter*315);
832 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwNone_GeomW4W4_F_avx_128_fma_single
833 * Electrostatics interaction: ReactionField
834 * VdW interaction: None
835 * Geometry: Water4-Water4
836 * Calculate force/pot: Force
839 nb_kernel_ElecRF_VdwNone_GeomW4W4_F_avx_128_fma_single
840 (t_nblist * gmx_restrict nlist,
841 rvec * gmx_restrict xx,
842 rvec * gmx_restrict ff,
843 t_forcerec * gmx_restrict fr,
844 t_mdatoms * gmx_restrict mdatoms,
845 nb_kernel_data_t * gmx_restrict kernel_data,
846 t_nrnb * gmx_restrict nrnb)
848 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
849 * just 0 for non-waters.
850 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
851 * jnr indices corresponding to data put in the four positions in the SIMD register.
853 int i_shift_offset,i_coord_offset,outeriter,inneriter;
854 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
855 int jnrA,jnrB,jnrC,jnrD;
856 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
857 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
858 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
860 real *shiftvec,*fshift,*x,*f;
861 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
863 __m128 fscal,rcutoff,rcutoff2,jidxall;
865 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
867 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
869 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
870 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
871 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
872 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
873 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
874 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
875 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
876 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
877 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
878 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
879 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
880 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
881 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
882 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
883 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
884 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
885 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
887 __m128 dummy_mask,cutoff_mask;
888 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
889 __m128 one = _mm_set1_ps(1.0);
890 __m128 two = _mm_set1_ps(2.0);
896 jindex = nlist->jindex;
898 shiftidx = nlist->shift;
900 shiftvec = fr->shift_vec[0];
901 fshift = fr->fshift[0];
902 facel = _mm_set1_ps(fr->epsfac);
903 charge = mdatoms->chargeA;
904 krf = _mm_set1_ps(fr->ic->k_rf);
905 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
906 crf = _mm_set1_ps(fr->ic->c_rf);
908 /* Setup water-specific parameters */
909 inr = nlist->iinr[0];
910 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
911 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
912 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
914 jq1 = _mm_set1_ps(charge[inr+1]);
915 jq2 = _mm_set1_ps(charge[inr+2]);
916 jq3 = _mm_set1_ps(charge[inr+3]);
917 qq11 = _mm_mul_ps(iq1,jq1);
918 qq12 = _mm_mul_ps(iq1,jq2);
919 qq13 = _mm_mul_ps(iq1,jq3);
920 qq21 = _mm_mul_ps(iq2,jq1);
921 qq22 = _mm_mul_ps(iq2,jq2);
922 qq23 = _mm_mul_ps(iq2,jq3);
923 qq31 = _mm_mul_ps(iq3,jq1);
924 qq32 = _mm_mul_ps(iq3,jq2);
925 qq33 = _mm_mul_ps(iq3,jq3);
927 /* Avoid stupid compiler warnings */
928 jnrA = jnrB = jnrC = jnrD = 0;
937 for(iidx=0;iidx<4*DIM;iidx++)
942 /* Start outer loop over neighborlists */
943 for(iidx=0; iidx<nri; iidx++)
945 /* Load shift vector for this list */
946 i_shift_offset = DIM*shiftidx[iidx];
948 /* Load limits for loop over neighbors */
949 j_index_start = jindex[iidx];
950 j_index_end = jindex[iidx+1];
952 /* Get outer coordinate index */
954 i_coord_offset = DIM*inr;
956 /* Load i particle coords and add shift vector */
957 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
958 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
960 fix1 = _mm_setzero_ps();
961 fiy1 = _mm_setzero_ps();
962 fiz1 = _mm_setzero_ps();
963 fix2 = _mm_setzero_ps();
964 fiy2 = _mm_setzero_ps();
965 fiz2 = _mm_setzero_ps();
966 fix3 = _mm_setzero_ps();
967 fiy3 = _mm_setzero_ps();
968 fiz3 = _mm_setzero_ps();
970 /* Start inner kernel loop */
971 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
974 /* Get j neighbor index, and coordinate index */
979 j_coord_offsetA = DIM*jnrA;
980 j_coord_offsetB = DIM*jnrB;
981 j_coord_offsetC = DIM*jnrC;
982 j_coord_offsetD = DIM*jnrD;
984 /* load j atom coordinates */
985 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
986 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
987 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
989 /* Calculate displacement vector */
990 dx11 = _mm_sub_ps(ix1,jx1);
991 dy11 = _mm_sub_ps(iy1,jy1);
992 dz11 = _mm_sub_ps(iz1,jz1);
993 dx12 = _mm_sub_ps(ix1,jx2);
994 dy12 = _mm_sub_ps(iy1,jy2);
995 dz12 = _mm_sub_ps(iz1,jz2);
996 dx13 = _mm_sub_ps(ix1,jx3);
997 dy13 = _mm_sub_ps(iy1,jy3);
998 dz13 = _mm_sub_ps(iz1,jz3);
999 dx21 = _mm_sub_ps(ix2,jx1);
1000 dy21 = _mm_sub_ps(iy2,jy1);
1001 dz21 = _mm_sub_ps(iz2,jz1);
1002 dx22 = _mm_sub_ps(ix2,jx2);
1003 dy22 = _mm_sub_ps(iy2,jy2);
1004 dz22 = _mm_sub_ps(iz2,jz2);
1005 dx23 = _mm_sub_ps(ix2,jx3);
1006 dy23 = _mm_sub_ps(iy2,jy3);
1007 dz23 = _mm_sub_ps(iz2,jz3);
1008 dx31 = _mm_sub_ps(ix3,jx1);
1009 dy31 = _mm_sub_ps(iy3,jy1);
1010 dz31 = _mm_sub_ps(iz3,jz1);
1011 dx32 = _mm_sub_ps(ix3,jx2);
1012 dy32 = _mm_sub_ps(iy3,jy2);
1013 dz32 = _mm_sub_ps(iz3,jz2);
1014 dx33 = _mm_sub_ps(ix3,jx3);
1015 dy33 = _mm_sub_ps(iy3,jy3);
1016 dz33 = _mm_sub_ps(iz3,jz3);
1018 /* Calculate squared distance and things based on it */
1019 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1020 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1021 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1022 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1023 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1024 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1025 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1026 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1027 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1029 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1030 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1031 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1032 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1033 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1034 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1035 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1036 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1037 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1039 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1040 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1041 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1042 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1043 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1044 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1045 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1046 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1047 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1049 fjx1 = _mm_setzero_ps();
1050 fjy1 = _mm_setzero_ps();
1051 fjz1 = _mm_setzero_ps();
1052 fjx2 = _mm_setzero_ps();
1053 fjy2 = _mm_setzero_ps();
1054 fjz2 = _mm_setzero_ps();
1055 fjx3 = _mm_setzero_ps();
1056 fjy3 = _mm_setzero_ps();
1057 fjz3 = _mm_setzero_ps();
1059 /**************************
1060 * CALCULATE INTERACTIONS *
1061 **************************/
1063 /* REACTION-FIELD ELECTROSTATICS */
1064 felec = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
1068 /* Update vectorial force */
1069 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1070 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1071 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1073 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1074 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1075 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1077 /**************************
1078 * CALCULATE INTERACTIONS *
1079 **************************/
1081 /* REACTION-FIELD ELECTROSTATICS */
1082 felec = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
1086 /* Update vectorial force */
1087 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1088 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1089 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1091 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1092 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1093 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1095 /**************************
1096 * CALCULATE INTERACTIONS *
1097 **************************/
1099 /* REACTION-FIELD ELECTROSTATICS */
1100 felec = _mm_mul_ps(qq13,_mm_msub_ps(rinv13,rinvsq13,krf2));
1104 /* Update vectorial force */
1105 fix1 = _mm_macc_ps(dx13,fscal,fix1);
1106 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
1107 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
1109 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
1110 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
1111 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
1113 /**************************
1114 * CALCULATE INTERACTIONS *
1115 **************************/
1117 /* REACTION-FIELD ELECTROSTATICS */
1118 felec = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
1122 /* Update vectorial force */
1123 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1124 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1125 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1127 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1128 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1129 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1131 /**************************
1132 * CALCULATE INTERACTIONS *
1133 **************************/
1135 /* REACTION-FIELD ELECTROSTATICS */
1136 felec = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
1140 /* Update vectorial force */
1141 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1142 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1143 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1145 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1146 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1147 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1149 /**************************
1150 * CALCULATE INTERACTIONS *
1151 **************************/
1153 /* REACTION-FIELD ELECTROSTATICS */
1154 felec = _mm_mul_ps(qq23,_mm_msub_ps(rinv23,rinvsq23,krf2));
1158 /* Update vectorial force */
1159 fix2 = _mm_macc_ps(dx23,fscal,fix2);
1160 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
1161 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
1163 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
1164 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
1165 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
1167 /**************************
1168 * CALCULATE INTERACTIONS *
1169 **************************/
1171 /* REACTION-FIELD ELECTROSTATICS */
1172 felec = _mm_mul_ps(qq31,_mm_msub_ps(rinv31,rinvsq31,krf2));
1176 /* Update vectorial force */
1177 fix3 = _mm_macc_ps(dx31,fscal,fix3);
1178 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
1179 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
1181 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
1182 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
1183 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
1185 /**************************
1186 * CALCULATE INTERACTIONS *
1187 **************************/
1189 /* REACTION-FIELD ELECTROSTATICS */
1190 felec = _mm_mul_ps(qq32,_mm_msub_ps(rinv32,rinvsq32,krf2));
1194 /* Update vectorial force */
1195 fix3 = _mm_macc_ps(dx32,fscal,fix3);
1196 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
1197 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
1199 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
1200 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
1201 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
1203 /**************************
1204 * CALCULATE INTERACTIONS *
1205 **************************/
1207 /* REACTION-FIELD ELECTROSTATICS */
1208 felec = _mm_mul_ps(qq33,_mm_msub_ps(rinv33,rinvsq33,krf2));
1212 /* Update vectorial force */
1213 fix3 = _mm_macc_ps(dx33,fscal,fix3);
1214 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
1215 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
1217 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
1218 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
1219 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
1221 fjptrA = f+j_coord_offsetA;
1222 fjptrB = f+j_coord_offsetB;
1223 fjptrC = f+j_coord_offsetC;
1224 fjptrD = f+j_coord_offsetD;
1226 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
1227 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1229 /* Inner loop uses 270 flops */
1232 if(jidx<j_index_end)
1235 /* Get j neighbor index, and coordinate index */
1236 jnrlistA = jjnr[jidx];
1237 jnrlistB = jjnr[jidx+1];
1238 jnrlistC = jjnr[jidx+2];
1239 jnrlistD = jjnr[jidx+3];
1240 /* Sign of each element will be negative for non-real atoms.
1241 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1242 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1244 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1245 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1246 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1247 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1248 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1249 j_coord_offsetA = DIM*jnrA;
1250 j_coord_offsetB = DIM*jnrB;
1251 j_coord_offsetC = DIM*jnrC;
1252 j_coord_offsetD = DIM*jnrD;
1254 /* load j atom coordinates */
1255 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
1256 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
1257 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1259 /* Calculate displacement vector */
1260 dx11 = _mm_sub_ps(ix1,jx1);
1261 dy11 = _mm_sub_ps(iy1,jy1);
1262 dz11 = _mm_sub_ps(iz1,jz1);
1263 dx12 = _mm_sub_ps(ix1,jx2);
1264 dy12 = _mm_sub_ps(iy1,jy2);
1265 dz12 = _mm_sub_ps(iz1,jz2);
1266 dx13 = _mm_sub_ps(ix1,jx3);
1267 dy13 = _mm_sub_ps(iy1,jy3);
1268 dz13 = _mm_sub_ps(iz1,jz3);
1269 dx21 = _mm_sub_ps(ix2,jx1);
1270 dy21 = _mm_sub_ps(iy2,jy1);
1271 dz21 = _mm_sub_ps(iz2,jz1);
1272 dx22 = _mm_sub_ps(ix2,jx2);
1273 dy22 = _mm_sub_ps(iy2,jy2);
1274 dz22 = _mm_sub_ps(iz2,jz2);
1275 dx23 = _mm_sub_ps(ix2,jx3);
1276 dy23 = _mm_sub_ps(iy2,jy3);
1277 dz23 = _mm_sub_ps(iz2,jz3);
1278 dx31 = _mm_sub_ps(ix3,jx1);
1279 dy31 = _mm_sub_ps(iy3,jy1);
1280 dz31 = _mm_sub_ps(iz3,jz1);
1281 dx32 = _mm_sub_ps(ix3,jx2);
1282 dy32 = _mm_sub_ps(iy3,jy2);
1283 dz32 = _mm_sub_ps(iz3,jz2);
1284 dx33 = _mm_sub_ps(ix3,jx3);
1285 dy33 = _mm_sub_ps(iy3,jy3);
1286 dz33 = _mm_sub_ps(iz3,jz3);
1288 /* Calculate squared distance and things based on it */
1289 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1290 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1291 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1292 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1293 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1294 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1295 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1296 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1297 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1299 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1300 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1301 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1302 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1303 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1304 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1305 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1306 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1307 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1309 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1310 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1311 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1312 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1313 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1314 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1315 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1316 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1317 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1319 fjx1 = _mm_setzero_ps();
1320 fjy1 = _mm_setzero_ps();
1321 fjz1 = _mm_setzero_ps();
1322 fjx2 = _mm_setzero_ps();
1323 fjy2 = _mm_setzero_ps();
1324 fjz2 = _mm_setzero_ps();
1325 fjx3 = _mm_setzero_ps();
1326 fjy3 = _mm_setzero_ps();
1327 fjz3 = _mm_setzero_ps();
1329 /**************************
1330 * CALCULATE INTERACTIONS *
1331 **************************/
1333 /* REACTION-FIELD ELECTROSTATICS */
1334 felec = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
1338 fscal = _mm_andnot_ps(dummy_mask,fscal);
1340 /* Update vectorial force */
1341 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1342 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1343 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1345 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1346 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1347 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1349 /**************************
1350 * CALCULATE INTERACTIONS *
1351 **************************/
1353 /* REACTION-FIELD ELECTROSTATICS */
1354 felec = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
1358 fscal = _mm_andnot_ps(dummy_mask,fscal);
1360 /* Update vectorial force */
1361 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1362 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1363 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1365 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1366 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1367 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1369 /**************************
1370 * CALCULATE INTERACTIONS *
1371 **************************/
1373 /* REACTION-FIELD ELECTROSTATICS */
1374 felec = _mm_mul_ps(qq13,_mm_msub_ps(rinv13,rinvsq13,krf2));
1378 fscal = _mm_andnot_ps(dummy_mask,fscal);
1380 /* Update vectorial force */
1381 fix1 = _mm_macc_ps(dx13,fscal,fix1);
1382 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
1383 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
1385 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
1386 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
1387 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
1389 /**************************
1390 * CALCULATE INTERACTIONS *
1391 **************************/
1393 /* REACTION-FIELD ELECTROSTATICS */
1394 felec = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
1398 fscal = _mm_andnot_ps(dummy_mask,fscal);
1400 /* Update vectorial force */
1401 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1402 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1403 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1405 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1406 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1407 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1409 /**************************
1410 * CALCULATE INTERACTIONS *
1411 **************************/
1413 /* REACTION-FIELD ELECTROSTATICS */
1414 felec = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
1418 fscal = _mm_andnot_ps(dummy_mask,fscal);
1420 /* Update vectorial force */
1421 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1422 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1423 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1425 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1426 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1427 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1429 /**************************
1430 * CALCULATE INTERACTIONS *
1431 **************************/
1433 /* REACTION-FIELD ELECTROSTATICS */
1434 felec = _mm_mul_ps(qq23,_mm_msub_ps(rinv23,rinvsq23,krf2));
1438 fscal = _mm_andnot_ps(dummy_mask,fscal);
1440 /* Update vectorial force */
1441 fix2 = _mm_macc_ps(dx23,fscal,fix2);
1442 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
1443 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
1445 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
1446 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
1447 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
1449 /**************************
1450 * CALCULATE INTERACTIONS *
1451 **************************/
1453 /* REACTION-FIELD ELECTROSTATICS */
1454 felec = _mm_mul_ps(qq31,_mm_msub_ps(rinv31,rinvsq31,krf2));
1458 fscal = _mm_andnot_ps(dummy_mask,fscal);
1460 /* Update vectorial force */
1461 fix3 = _mm_macc_ps(dx31,fscal,fix3);
1462 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
1463 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
1465 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
1466 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
1467 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
1469 /**************************
1470 * CALCULATE INTERACTIONS *
1471 **************************/
1473 /* REACTION-FIELD ELECTROSTATICS */
1474 felec = _mm_mul_ps(qq32,_mm_msub_ps(rinv32,rinvsq32,krf2));
1478 fscal = _mm_andnot_ps(dummy_mask,fscal);
1480 /* Update vectorial force */
1481 fix3 = _mm_macc_ps(dx32,fscal,fix3);
1482 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
1483 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
1485 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
1486 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
1487 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
1489 /**************************
1490 * CALCULATE INTERACTIONS *
1491 **************************/
1493 /* REACTION-FIELD ELECTROSTATICS */
1494 felec = _mm_mul_ps(qq33,_mm_msub_ps(rinv33,rinvsq33,krf2));
1498 fscal = _mm_andnot_ps(dummy_mask,fscal);
1500 /* Update vectorial force */
1501 fix3 = _mm_macc_ps(dx33,fscal,fix3);
1502 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
1503 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
1505 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
1506 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
1507 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
1509 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1510 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1511 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1512 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1514 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
1515 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1517 /* Inner loop uses 270 flops */
1520 /* End of innermost loop */
1522 gmx_mm_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1523 f+i_coord_offset+DIM,fshift+i_shift_offset);
1525 /* Increment number of inner iterations */
1526 inneriter += j_index_end - j_index_start;
1528 /* Outer loop uses 18 flops */
1531 /* Increment number of outer iterations */
1534 /* Update outer/inner flops */
1536 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_F,outeriter*18 + inneriter*270);