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_ElecCSTab_VdwNone_GeomP1P1_VF_avx_128_fma_single
38 * Electrostatics interaction: CubicSplineTable
39 * VdW interaction: None
40 * Geometry: Particle-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecCSTab_VdwNone_GeomP1P1_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;
71 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
72 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
73 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
74 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
77 __m128i ifour = _mm_set1_epi32(4);
78 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
80 __m128 dummy_mask,cutoff_mask;
81 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
82 __m128 one = _mm_set1_ps(1.0);
83 __m128 two = _mm_set1_ps(2.0);
89 jindex = nlist->jindex;
91 shiftidx = nlist->shift;
93 shiftvec = fr->shift_vec[0];
94 fshift = fr->fshift[0];
95 facel = _mm_set1_ps(fr->epsfac);
96 charge = mdatoms->chargeA;
98 vftab = kernel_data->table_elec->data;
99 vftabscale = _mm_set1_ps(kernel_data->table_elec->scale);
101 /* Avoid stupid compiler warnings */
102 jnrA = jnrB = jnrC = jnrD = 0;
111 for(iidx=0;iidx<4*DIM;iidx++)
116 /* Start outer loop over neighborlists */
117 for(iidx=0; iidx<nri; iidx++)
119 /* Load shift vector for this list */
120 i_shift_offset = DIM*shiftidx[iidx];
122 /* Load limits for loop over neighbors */
123 j_index_start = jindex[iidx];
124 j_index_end = jindex[iidx+1];
126 /* Get outer coordinate index */
128 i_coord_offset = DIM*inr;
130 /* Load i particle coords and add shift vector */
131 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
133 fix0 = _mm_setzero_ps();
134 fiy0 = _mm_setzero_ps();
135 fiz0 = _mm_setzero_ps();
137 /* Load parameters for i particles */
138 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
140 /* Reset potential sums */
141 velecsum = _mm_setzero_ps();
143 /* Start inner kernel loop */
144 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
147 /* Get j neighbor index, and coordinate index */
152 j_coord_offsetA = DIM*jnrA;
153 j_coord_offsetB = DIM*jnrB;
154 j_coord_offsetC = DIM*jnrC;
155 j_coord_offsetD = DIM*jnrD;
157 /* load j atom coordinates */
158 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
159 x+j_coord_offsetC,x+j_coord_offsetD,
162 /* Calculate displacement vector */
163 dx00 = _mm_sub_ps(ix0,jx0);
164 dy00 = _mm_sub_ps(iy0,jy0);
165 dz00 = _mm_sub_ps(iz0,jz0);
167 /* Calculate squared distance and things based on it */
168 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
170 rinv00 = gmx_mm_invsqrt_ps(rsq00);
172 /* Load parameters for j particles */
173 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
174 charge+jnrC+0,charge+jnrD+0);
176 /**************************
177 * CALCULATE INTERACTIONS *
178 **************************/
180 r00 = _mm_mul_ps(rsq00,rinv00);
182 /* Compute parameters for interactions between i and j atoms */
183 qq00 = _mm_mul_ps(iq0,jq0);
185 /* Calculate table index by multiplying r with table scale and truncate to integer */
186 rt = _mm_mul_ps(r00,vftabscale);
187 vfitab = _mm_cvttps_epi32(rt);
189 vfeps = _mm_frcz_ps(rt);
191 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
193 twovfeps = _mm_add_ps(vfeps,vfeps);
194 vfitab = _mm_slli_epi32(vfitab,2);
196 /* CUBIC SPLINE TABLE ELECTROSTATICS */
197 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
198 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
199 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
200 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
201 _MM_TRANSPOSE4_PS(Y,F,G,H);
202 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
203 VV = _mm_macc_ps(vfeps,Fp,Y);
204 velec = _mm_mul_ps(qq00,VV);
205 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
206 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
208 /* Update potential sum for this i atom from the interaction with this j atom. */
209 velecsum = _mm_add_ps(velecsum,velec);
213 /* Update vectorial force */
214 fix0 = _mm_macc_ps(dx00,fscal,fix0);
215 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
216 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
218 fjptrA = f+j_coord_offsetA;
219 fjptrB = f+j_coord_offsetB;
220 fjptrC = f+j_coord_offsetC;
221 fjptrD = f+j_coord_offsetD;
222 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
223 _mm_mul_ps(dx00,fscal),
224 _mm_mul_ps(dy00,fscal),
225 _mm_mul_ps(dz00,fscal));
227 /* Inner loop uses 46 flops */
233 /* Get j neighbor index, and coordinate index */
234 jnrlistA = jjnr[jidx];
235 jnrlistB = jjnr[jidx+1];
236 jnrlistC = jjnr[jidx+2];
237 jnrlistD = jjnr[jidx+3];
238 /* Sign of each element will be negative for non-real atoms.
239 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
240 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
242 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
243 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
244 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
245 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
246 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
247 j_coord_offsetA = DIM*jnrA;
248 j_coord_offsetB = DIM*jnrB;
249 j_coord_offsetC = DIM*jnrC;
250 j_coord_offsetD = DIM*jnrD;
252 /* load j atom coordinates */
253 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
254 x+j_coord_offsetC,x+j_coord_offsetD,
257 /* Calculate displacement vector */
258 dx00 = _mm_sub_ps(ix0,jx0);
259 dy00 = _mm_sub_ps(iy0,jy0);
260 dz00 = _mm_sub_ps(iz0,jz0);
262 /* Calculate squared distance and things based on it */
263 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
265 rinv00 = gmx_mm_invsqrt_ps(rsq00);
267 /* Load parameters for j particles */
268 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
269 charge+jnrC+0,charge+jnrD+0);
271 /**************************
272 * CALCULATE INTERACTIONS *
273 **************************/
275 r00 = _mm_mul_ps(rsq00,rinv00);
276 r00 = _mm_andnot_ps(dummy_mask,r00);
278 /* Compute parameters for interactions between i and j atoms */
279 qq00 = _mm_mul_ps(iq0,jq0);
281 /* Calculate table index by multiplying r with table scale and truncate to integer */
282 rt = _mm_mul_ps(r00,vftabscale);
283 vfitab = _mm_cvttps_epi32(rt);
285 vfeps = _mm_frcz_ps(rt);
287 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
289 twovfeps = _mm_add_ps(vfeps,vfeps);
290 vfitab = _mm_slli_epi32(vfitab,2);
292 /* CUBIC SPLINE TABLE ELECTROSTATICS */
293 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
294 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
295 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
296 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
297 _MM_TRANSPOSE4_PS(Y,F,G,H);
298 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
299 VV = _mm_macc_ps(vfeps,Fp,Y);
300 velec = _mm_mul_ps(qq00,VV);
301 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
302 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
304 /* Update potential sum for this i atom from the interaction with this j atom. */
305 velec = _mm_andnot_ps(dummy_mask,velec);
306 velecsum = _mm_add_ps(velecsum,velec);
310 fscal = _mm_andnot_ps(dummy_mask,fscal);
312 /* Update vectorial force */
313 fix0 = _mm_macc_ps(dx00,fscal,fix0);
314 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
315 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
317 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
318 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
319 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
320 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
321 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
322 _mm_mul_ps(dx00,fscal),
323 _mm_mul_ps(dy00,fscal),
324 _mm_mul_ps(dz00,fscal));
326 /* Inner loop uses 47 flops */
329 /* End of innermost loop */
331 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
332 f+i_coord_offset,fshift+i_shift_offset);
335 /* Update potential energies */
336 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
338 /* Increment number of inner iterations */
339 inneriter += j_index_end - j_index_start;
341 /* Outer loop uses 8 flops */
344 /* Increment number of outer iterations */
347 /* Update outer/inner flops */
349 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*8 + inneriter*47);
352 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwNone_GeomP1P1_F_avx_128_fma_single
353 * Electrostatics interaction: CubicSplineTable
354 * VdW interaction: None
355 * Geometry: Particle-Particle
356 * Calculate force/pot: Force
359 nb_kernel_ElecCSTab_VdwNone_GeomP1P1_F_avx_128_fma_single
360 (t_nblist * gmx_restrict nlist,
361 rvec * gmx_restrict xx,
362 rvec * gmx_restrict ff,
363 t_forcerec * gmx_restrict fr,
364 t_mdatoms * gmx_restrict mdatoms,
365 nb_kernel_data_t * gmx_restrict kernel_data,
366 t_nrnb * gmx_restrict nrnb)
368 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
369 * just 0 for non-waters.
370 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
371 * jnr indices corresponding to data put in the four positions in the SIMD register.
373 int i_shift_offset,i_coord_offset,outeriter,inneriter;
374 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
375 int jnrA,jnrB,jnrC,jnrD;
376 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
377 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
378 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
380 real *shiftvec,*fshift,*x,*f;
381 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
383 __m128 fscal,rcutoff,rcutoff2,jidxall;
385 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
386 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
387 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
388 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
389 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
392 __m128i ifour = _mm_set1_epi32(4);
393 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
395 __m128 dummy_mask,cutoff_mask;
396 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
397 __m128 one = _mm_set1_ps(1.0);
398 __m128 two = _mm_set1_ps(2.0);
404 jindex = nlist->jindex;
406 shiftidx = nlist->shift;
408 shiftvec = fr->shift_vec[0];
409 fshift = fr->fshift[0];
410 facel = _mm_set1_ps(fr->epsfac);
411 charge = mdatoms->chargeA;
413 vftab = kernel_data->table_elec->data;
414 vftabscale = _mm_set1_ps(kernel_data->table_elec->scale);
416 /* Avoid stupid compiler warnings */
417 jnrA = jnrB = jnrC = jnrD = 0;
426 for(iidx=0;iidx<4*DIM;iidx++)
431 /* Start outer loop over neighborlists */
432 for(iidx=0; iidx<nri; iidx++)
434 /* Load shift vector for this list */
435 i_shift_offset = DIM*shiftidx[iidx];
437 /* Load limits for loop over neighbors */
438 j_index_start = jindex[iidx];
439 j_index_end = jindex[iidx+1];
441 /* Get outer coordinate index */
443 i_coord_offset = DIM*inr;
445 /* Load i particle coords and add shift vector */
446 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
448 fix0 = _mm_setzero_ps();
449 fiy0 = _mm_setzero_ps();
450 fiz0 = _mm_setzero_ps();
452 /* Load parameters for i particles */
453 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
455 /* Start inner kernel loop */
456 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
459 /* Get j neighbor index, and coordinate index */
464 j_coord_offsetA = DIM*jnrA;
465 j_coord_offsetB = DIM*jnrB;
466 j_coord_offsetC = DIM*jnrC;
467 j_coord_offsetD = DIM*jnrD;
469 /* load j atom coordinates */
470 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
471 x+j_coord_offsetC,x+j_coord_offsetD,
474 /* Calculate displacement vector */
475 dx00 = _mm_sub_ps(ix0,jx0);
476 dy00 = _mm_sub_ps(iy0,jy0);
477 dz00 = _mm_sub_ps(iz0,jz0);
479 /* Calculate squared distance and things based on it */
480 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
482 rinv00 = gmx_mm_invsqrt_ps(rsq00);
484 /* Load parameters for j particles */
485 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
486 charge+jnrC+0,charge+jnrD+0);
488 /**************************
489 * CALCULATE INTERACTIONS *
490 **************************/
492 r00 = _mm_mul_ps(rsq00,rinv00);
494 /* Compute parameters for interactions between i and j atoms */
495 qq00 = _mm_mul_ps(iq0,jq0);
497 /* Calculate table index by multiplying r with table scale and truncate to integer */
498 rt = _mm_mul_ps(r00,vftabscale);
499 vfitab = _mm_cvttps_epi32(rt);
501 vfeps = _mm_frcz_ps(rt);
503 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
505 twovfeps = _mm_add_ps(vfeps,vfeps);
506 vfitab = _mm_slli_epi32(vfitab,2);
508 /* CUBIC SPLINE TABLE ELECTROSTATICS */
509 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
510 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
511 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
512 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
513 _MM_TRANSPOSE4_PS(Y,F,G,H);
514 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
515 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
516 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
520 /* Update vectorial force */
521 fix0 = _mm_macc_ps(dx00,fscal,fix0);
522 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
523 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
525 fjptrA = f+j_coord_offsetA;
526 fjptrB = f+j_coord_offsetB;
527 fjptrC = f+j_coord_offsetC;
528 fjptrD = f+j_coord_offsetD;
529 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
530 _mm_mul_ps(dx00,fscal),
531 _mm_mul_ps(dy00,fscal),
532 _mm_mul_ps(dz00,fscal));
534 /* Inner loop uses 42 flops */
540 /* Get j neighbor index, and coordinate index */
541 jnrlistA = jjnr[jidx];
542 jnrlistB = jjnr[jidx+1];
543 jnrlistC = jjnr[jidx+2];
544 jnrlistD = jjnr[jidx+3];
545 /* Sign of each element will be negative for non-real atoms.
546 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
547 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
549 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
550 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
551 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
552 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
553 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
554 j_coord_offsetA = DIM*jnrA;
555 j_coord_offsetB = DIM*jnrB;
556 j_coord_offsetC = DIM*jnrC;
557 j_coord_offsetD = DIM*jnrD;
559 /* load j atom coordinates */
560 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
561 x+j_coord_offsetC,x+j_coord_offsetD,
564 /* Calculate displacement vector */
565 dx00 = _mm_sub_ps(ix0,jx0);
566 dy00 = _mm_sub_ps(iy0,jy0);
567 dz00 = _mm_sub_ps(iz0,jz0);
569 /* Calculate squared distance and things based on it */
570 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
572 rinv00 = gmx_mm_invsqrt_ps(rsq00);
574 /* Load parameters for j particles */
575 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
576 charge+jnrC+0,charge+jnrD+0);
578 /**************************
579 * CALCULATE INTERACTIONS *
580 **************************/
582 r00 = _mm_mul_ps(rsq00,rinv00);
583 r00 = _mm_andnot_ps(dummy_mask,r00);
585 /* Compute parameters for interactions between i and j atoms */
586 qq00 = _mm_mul_ps(iq0,jq0);
588 /* Calculate table index by multiplying r with table scale and truncate to integer */
589 rt = _mm_mul_ps(r00,vftabscale);
590 vfitab = _mm_cvttps_epi32(rt);
592 vfeps = _mm_frcz_ps(rt);
594 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
596 twovfeps = _mm_add_ps(vfeps,vfeps);
597 vfitab = _mm_slli_epi32(vfitab,2);
599 /* CUBIC SPLINE TABLE ELECTROSTATICS */
600 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
601 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
602 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
603 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
604 _MM_TRANSPOSE4_PS(Y,F,G,H);
605 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
606 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
607 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
611 fscal = _mm_andnot_ps(dummy_mask,fscal);
613 /* Update vectorial force */
614 fix0 = _mm_macc_ps(dx00,fscal,fix0);
615 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
616 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
618 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
619 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
620 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
621 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
622 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
623 _mm_mul_ps(dx00,fscal),
624 _mm_mul_ps(dy00,fscal),
625 _mm_mul_ps(dz00,fscal));
627 /* Inner loop uses 43 flops */
630 /* End of innermost loop */
632 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
633 f+i_coord_offset,fshift+i_shift_offset);
635 /* Increment number of inner iterations */
636 inneriter += j_index_end - j_index_start;
638 /* Outer loop uses 7 flops */
641 /* Increment number of outer iterations */
644 /* Update outer/inner flops */
646 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*7 + inneriter*43);