2 * Note: this file was generated by the Gromacs sse2_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_sse2_single.h"
34 #include "kernelutil_x86_sse2_single.h"
37 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwNone_GeomP1P1_VF_sse2_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_sse2_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 SSE, 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 j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
62 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
63 real shX,shY,shZ,rcutoff_scalar;
64 real *shiftvec,*fshift,*x,*f;
65 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
67 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
68 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
69 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
70 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
71 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
74 __m128i ifour = _mm_set1_epi32(4);
75 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
77 __m128 dummy_mask,cutoff_mask;
78 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
79 __m128 one = _mm_set1_ps(1.0);
80 __m128 two = _mm_set1_ps(2.0);
86 jindex = nlist->jindex;
88 shiftidx = nlist->shift;
90 shiftvec = fr->shift_vec[0];
91 fshift = fr->fshift[0];
92 facel = _mm_set1_ps(fr->epsfac);
93 charge = mdatoms->chargeA;
95 vftab = kernel_data->table_elec->data;
96 vftabscale = _mm_set1_ps(kernel_data->table_elec->scale);
98 /* Avoid stupid compiler warnings */
99 jnrA = jnrB = jnrC = jnrD = 0;
108 /* Start outer loop over neighborlists */
109 for(iidx=0; iidx<nri; iidx++)
111 /* Load shift vector for this list */
112 i_shift_offset = DIM*shiftidx[iidx];
113 shX = shiftvec[i_shift_offset+XX];
114 shY = shiftvec[i_shift_offset+YY];
115 shZ = shiftvec[i_shift_offset+ZZ];
117 /* Load limits for loop over neighbors */
118 j_index_start = jindex[iidx];
119 j_index_end = jindex[iidx+1];
121 /* Get outer coordinate index */
123 i_coord_offset = DIM*inr;
125 /* Load i particle coords and add shift vector */
126 ix0 = _mm_set1_ps(shX + x[i_coord_offset+DIM*0+XX]);
127 iy0 = _mm_set1_ps(shY + x[i_coord_offset+DIM*0+YY]);
128 iz0 = _mm_set1_ps(shZ + x[i_coord_offset+DIM*0+ZZ]);
130 fix0 = _mm_setzero_ps();
131 fiy0 = _mm_setzero_ps();
132 fiz0 = _mm_setzero_ps();
134 /* Load parameters for i particles */
135 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
137 /* Reset potential sums */
138 velecsum = _mm_setzero_ps();
140 /* Start inner kernel loop */
141 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
144 /* Get j neighbor index, and coordinate index */
150 j_coord_offsetA = DIM*jnrA;
151 j_coord_offsetB = DIM*jnrB;
152 j_coord_offsetC = DIM*jnrC;
153 j_coord_offsetD = DIM*jnrD;
155 /* load j atom coordinates */
156 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
157 x+j_coord_offsetC,x+j_coord_offsetD,
160 /* Calculate displacement vector */
161 dx00 = _mm_sub_ps(ix0,jx0);
162 dy00 = _mm_sub_ps(iy0,jy0);
163 dz00 = _mm_sub_ps(iz0,jz0);
165 /* Calculate squared distance and things based on it */
166 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
168 rinv00 = gmx_mm_invsqrt_ps(rsq00);
170 /* Load parameters for j particles */
171 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
172 charge+jnrC+0,charge+jnrD+0);
174 /**************************
175 * CALCULATE INTERACTIONS *
176 **************************/
178 r00 = _mm_mul_ps(rsq00,rinv00);
180 /* Compute parameters for interactions between i and j atoms */
181 qq00 = _mm_mul_ps(iq0,jq0);
183 /* Calculate table index by multiplying r with table scale and truncate to integer */
184 rt = _mm_mul_ps(r00,vftabscale);
185 vfitab = _mm_cvttps_epi32(rt);
186 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
187 vfitab = _mm_slli_epi32(vfitab,2);
189 /* CUBIC SPLINE TABLE ELECTROSTATICS */
190 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
191 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
192 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
193 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
194 _MM_TRANSPOSE4_PS(Y,F,G,H);
195 Heps = _mm_mul_ps(vfeps,H);
196 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
197 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
198 velec = _mm_mul_ps(qq00,VV);
199 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
200 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
202 /* Update potential sum for this i atom from the interaction with this j atom. */
203 velecsum = _mm_add_ps(velecsum,velec);
207 /* Calculate temporary vectorial force */
208 tx = _mm_mul_ps(fscal,dx00);
209 ty = _mm_mul_ps(fscal,dy00);
210 tz = _mm_mul_ps(fscal,dz00);
212 /* Update vectorial force */
213 fix0 = _mm_add_ps(fix0,tx);
214 fiy0 = _mm_add_ps(fiy0,ty);
215 fiz0 = _mm_add_ps(fiz0,tz);
217 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
218 f+j_coord_offsetC,f+j_coord_offsetD,
221 /* Inner loop uses 43 flops */
227 /* Get j neighbor index, and coordinate index */
233 /* Sign of each element will be negative for non-real atoms.
234 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
235 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
237 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
238 jnrA = (jnrA>=0) ? jnrA : 0;
239 jnrB = (jnrB>=0) ? jnrB : 0;
240 jnrC = (jnrC>=0) ? jnrC : 0;
241 jnrD = (jnrD>=0) ? jnrD : 0;
243 j_coord_offsetA = DIM*jnrA;
244 j_coord_offsetB = DIM*jnrB;
245 j_coord_offsetC = DIM*jnrC;
246 j_coord_offsetD = DIM*jnrD;
248 /* load j atom coordinates */
249 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
250 x+j_coord_offsetC,x+j_coord_offsetD,
253 /* Calculate displacement vector */
254 dx00 = _mm_sub_ps(ix0,jx0);
255 dy00 = _mm_sub_ps(iy0,jy0);
256 dz00 = _mm_sub_ps(iz0,jz0);
258 /* Calculate squared distance and things based on it */
259 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
261 rinv00 = gmx_mm_invsqrt_ps(rsq00);
263 /* Load parameters for j particles */
264 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
265 charge+jnrC+0,charge+jnrD+0);
267 /**************************
268 * CALCULATE INTERACTIONS *
269 **************************/
271 r00 = _mm_mul_ps(rsq00,rinv00);
272 r00 = _mm_andnot_ps(dummy_mask,r00);
274 /* Compute parameters for interactions between i and j atoms */
275 qq00 = _mm_mul_ps(iq0,jq0);
277 /* Calculate table index by multiplying r with table scale and truncate to integer */
278 rt = _mm_mul_ps(r00,vftabscale);
279 vfitab = _mm_cvttps_epi32(rt);
280 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
281 vfitab = _mm_slli_epi32(vfitab,2);
283 /* CUBIC SPLINE TABLE ELECTROSTATICS */
284 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
285 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
286 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
287 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
288 _MM_TRANSPOSE4_PS(Y,F,G,H);
289 Heps = _mm_mul_ps(vfeps,H);
290 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
291 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
292 velec = _mm_mul_ps(qq00,VV);
293 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
294 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
296 /* Update potential sum for this i atom from the interaction with this j atom. */
297 velec = _mm_andnot_ps(dummy_mask,velec);
298 velecsum = _mm_add_ps(velecsum,velec);
302 fscal = _mm_andnot_ps(dummy_mask,fscal);
304 /* Calculate temporary vectorial force */
305 tx = _mm_mul_ps(fscal,dx00);
306 ty = _mm_mul_ps(fscal,dy00);
307 tz = _mm_mul_ps(fscal,dz00);
309 /* Update vectorial force */
310 fix0 = _mm_add_ps(fix0,tx);
311 fiy0 = _mm_add_ps(fiy0,ty);
312 fiz0 = _mm_add_ps(fiz0,tz);
314 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
315 f+j_coord_offsetC,f+j_coord_offsetD,
318 /* Inner loop uses 44 flops */
321 /* End of innermost loop */
323 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
324 f+i_coord_offset,fshift+i_shift_offset);
327 /* Update potential energies */
328 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
330 /* Increment number of inner iterations */
331 inneriter += j_index_end - j_index_start;
333 /* Outer loop uses 11 flops */
336 /* Increment number of outer iterations */
339 /* Update outer/inner flops */
341 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*11 + inneriter*44);
344 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwNone_GeomP1P1_F_sse2_single
345 * Electrostatics interaction: CubicSplineTable
346 * VdW interaction: None
347 * Geometry: Particle-Particle
348 * Calculate force/pot: Force
351 nb_kernel_ElecCSTab_VdwNone_GeomP1P1_F_sse2_single
352 (t_nblist * gmx_restrict nlist,
353 rvec * gmx_restrict xx,
354 rvec * gmx_restrict ff,
355 t_forcerec * gmx_restrict fr,
356 t_mdatoms * gmx_restrict mdatoms,
357 nb_kernel_data_t * gmx_restrict kernel_data,
358 t_nrnb * gmx_restrict nrnb)
360 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
361 * just 0 for non-waters.
362 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
363 * jnr indices corresponding to data put in the four positions in the SIMD register.
365 int i_shift_offset,i_coord_offset,outeriter,inneriter;
366 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
367 int jnrA,jnrB,jnrC,jnrD;
368 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
369 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
370 real shX,shY,shZ,rcutoff_scalar;
371 real *shiftvec,*fshift,*x,*f;
372 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
374 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
375 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
376 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
377 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
378 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
381 __m128i ifour = _mm_set1_epi32(4);
382 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
384 __m128 dummy_mask,cutoff_mask;
385 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
386 __m128 one = _mm_set1_ps(1.0);
387 __m128 two = _mm_set1_ps(2.0);
393 jindex = nlist->jindex;
395 shiftidx = nlist->shift;
397 shiftvec = fr->shift_vec[0];
398 fshift = fr->fshift[0];
399 facel = _mm_set1_ps(fr->epsfac);
400 charge = mdatoms->chargeA;
402 vftab = kernel_data->table_elec->data;
403 vftabscale = _mm_set1_ps(kernel_data->table_elec->scale);
405 /* Avoid stupid compiler warnings */
406 jnrA = jnrB = jnrC = jnrD = 0;
415 /* Start outer loop over neighborlists */
416 for(iidx=0; iidx<nri; iidx++)
418 /* Load shift vector for this list */
419 i_shift_offset = DIM*shiftidx[iidx];
420 shX = shiftvec[i_shift_offset+XX];
421 shY = shiftvec[i_shift_offset+YY];
422 shZ = shiftvec[i_shift_offset+ZZ];
424 /* Load limits for loop over neighbors */
425 j_index_start = jindex[iidx];
426 j_index_end = jindex[iidx+1];
428 /* Get outer coordinate index */
430 i_coord_offset = DIM*inr;
432 /* Load i particle coords and add shift vector */
433 ix0 = _mm_set1_ps(shX + x[i_coord_offset+DIM*0+XX]);
434 iy0 = _mm_set1_ps(shY + x[i_coord_offset+DIM*0+YY]);
435 iz0 = _mm_set1_ps(shZ + x[i_coord_offset+DIM*0+ZZ]);
437 fix0 = _mm_setzero_ps();
438 fiy0 = _mm_setzero_ps();
439 fiz0 = _mm_setzero_ps();
441 /* Load parameters for i particles */
442 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
444 /* Start inner kernel loop */
445 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
448 /* Get j neighbor index, and coordinate index */
454 j_coord_offsetA = DIM*jnrA;
455 j_coord_offsetB = DIM*jnrB;
456 j_coord_offsetC = DIM*jnrC;
457 j_coord_offsetD = DIM*jnrD;
459 /* load j atom coordinates */
460 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
461 x+j_coord_offsetC,x+j_coord_offsetD,
464 /* Calculate displacement vector */
465 dx00 = _mm_sub_ps(ix0,jx0);
466 dy00 = _mm_sub_ps(iy0,jy0);
467 dz00 = _mm_sub_ps(iz0,jz0);
469 /* Calculate squared distance and things based on it */
470 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
472 rinv00 = gmx_mm_invsqrt_ps(rsq00);
474 /* Load parameters for j particles */
475 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
476 charge+jnrC+0,charge+jnrD+0);
478 /**************************
479 * CALCULATE INTERACTIONS *
480 **************************/
482 r00 = _mm_mul_ps(rsq00,rinv00);
484 /* Compute parameters for interactions between i and j atoms */
485 qq00 = _mm_mul_ps(iq0,jq0);
487 /* Calculate table index by multiplying r with table scale and truncate to integer */
488 rt = _mm_mul_ps(r00,vftabscale);
489 vfitab = _mm_cvttps_epi32(rt);
490 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
491 vfitab = _mm_slli_epi32(vfitab,2);
493 /* CUBIC SPLINE TABLE ELECTROSTATICS */
494 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
495 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
496 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
497 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
498 _MM_TRANSPOSE4_PS(Y,F,G,H);
499 Heps = _mm_mul_ps(vfeps,H);
500 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
501 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
502 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
506 /* Calculate temporary vectorial force */
507 tx = _mm_mul_ps(fscal,dx00);
508 ty = _mm_mul_ps(fscal,dy00);
509 tz = _mm_mul_ps(fscal,dz00);
511 /* Update vectorial force */
512 fix0 = _mm_add_ps(fix0,tx);
513 fiy0 = _mm_add_ps(fiy0,ty);
514 fiz0 = _mm_add_ps(fiz0,tz);
516 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
517 f+j_coord_offsetC,f+j_coord_offsetD,
520 /* Inner loop uses 39 flops */
526 /* Get j neighbor index, and coordinate index */
532 /* Sign of each element will be negative for non-real atoms.
533 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
534 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
536 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
537 jnrA = (jnrA>=0) ? jnrA : 0;
538 jnrB = (jnrB>=0) ? jnrB : 0;
539 jnrC = (jnrC>=0) ? jnrC : 0;
540 jnrD = (jnrD>=0) ? jnrD : 0;
542 j_coord_offsetA = DIM*jnrA;
543 j_coord_offsetB = DIM*jnrB;
544 j_coord_offsetC = DIM*jnrC;
545 j_coord_offsetD = DIM*jnrD;
547 /* load j atom coordinates */
548 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
549 x+j_coord_offsetC,x+j_coord_offsetD,
552 /* Calculate displacement vector */
553 dx00 = _mm_sub_ps(ix0,jx0);
554 dy00 = _mm_sub_ps(iy0,jy0);
555 dz00 = _mm_sub_ps(iz0,jz0);
557 /* Calculate squared distance and things based on it */
558 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
560 rinv00 = gmx_mm_invsqrt_ps(rsq00);
562 /* Load parameters for j particles */
563 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
564 charge+jnrC+0,charge+jnrD+0);
566 /**************************
567 * CALCULATE INTERACTIONS *
568 **************************/
570 r00 = _mm_mul_ps(rsq00,rinv00);
571 r00 = _mm_andnot_ps(dummy_mask,r00);
573 /* Compute parameters for interactions between i and j atoms */
574 qq00 = _mm_mul_ps(iq0,jq0);
576 /* Calculate table index by multiplying r with table scale and truncate to integer */
577 rt = _mm_mul_ps(r00,vftabscale);
578 vfitab = _mm_cvttps_epi32(rt);
579 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
580 vfitab = _mm_slli_epi32(vfitab,2);
582 /* CUBIC SPLINE TABLE ELECTROSTATICS */
583 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
584 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
585 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
586 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
587 _MM_TRANSPOSE4_PS(Y,F,G,H);
588 Heps = _mm_mul_ps(vfeps,H);
589 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
590 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
591 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
595 fscal = _mm_andnot_ps(dummy_mask,fscal);
597 /* Calculate temporary vectorial force */
598 tx = _mm_mul_ps(fscal,dx00);
599 ty = _mm_mul_ps(fscal,dy00);
600 tz = _mm_mul_ps(fscal,dz00);
602 /* Update vectorial force */
603 fix0 = _mm_add_ps(fix0,tx);
604 fiy0 = _mm_add_ps(fiy0,ty);
605 fiz0 = _mm_add_ps(fiz0,tz);
607 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
608 f+j_coord_offsetC,f+j_coord_offsetD,
611 /* Inner loop uses 40 flops */
614 /* End of innermost loop */
616 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
617 f+i_coord_offset,fshift+i_shift_offset);
619 /* Increment number of inner iterations */
620 inneriter += j_index_end - j_index_start;
622 /* Outer loop uses 10 flops */
625 /* Increment number of outer iterations */
628 /* Update outer/inner flops */
630 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*10 + inneriter*40);