2 * Note: this file was generated by the Gromacs avx_128_fma_double 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_double.h"
34 #include "kernelutil_x86_avx_128_fma_double.h"
37 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwCSTab_GeomP1P1_VF_avx_128_fma_double
38 * Electrostatics interaction: ReactionField
39 * VdW interaction: CubicSplineTable
40 * Geometry: Particle-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecRFCut_VdwCSTab_GeomP1P1_VF_avx_128_fma_double
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 refer to j loop unrolling done with SSE double precision, e.g. for the two 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;
61 int j_coord_offsetA,j_coord_offsetB;
62 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
64 real *shiftvec,*fshift,*x,*f;
65 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
67 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
68 int vdwjidx0A,vdwjidx0B;
69 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
70 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
71 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
74 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
77 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
78 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
80 __m128i ifour = _mm_set1_epi32(4);
81 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
83 __m128d dummy_mask,cutoff_mask;
84 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
85 __m128d one = _mm_set1_pd(1.0);
86 __m128d two = _mm_set1_pd(2.0);
92 jindex = nlist->jindex;
94 shiftidx = nlist->shift;
96 shiftvec = fr->shift_vec[0];
97 fshift = fr->fshift[0];
98 facel = _mm_set1_pd(fr->epsfac);
99 charge = mdatoms->chargeA;
100 krf = _mm_set1_pd(fr->ic->k_rf);
101 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
102 crf = _mm_set1_pd(fr->ic->c_rf);
103 nvdwtype = fr->ntype;
105 vdwtype = mdatoms->typeA;
107 vftab = kernel_data->table_vdw->data;
108 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
110 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
111 rcutoff_scalar = fr->rcoulomb;
112 rcutoff = _mm_set1_pd(rcutoff_scalar);
113 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
115 /* Avoid stupid compiler warnings */
123 /* Start outer loop over neighborlists */
124 for(iidx=0; iidx<nri; iidx++)
126 /* Load shift vector for this list */
127 i_shift_offset = DIM*shiftidx[iidx];
129 /* Load limits for loop over neighbors */
130 j_index_start = jindex[iidx];
131 j_index_end = jindex[iidx+1];
133 /* Get outer coordinate index */
135 i_coord_offset = DIM*inr;
137 /* Load i particle coords and add shift vector */
138 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
140 fix0 = _mm_setzero_pd();
141 fiy0 = _mm_setzero_pd();
142 fiz0 = _mm_setzero_pd();
144 /* Load parameters for i particles */
145 iq0 = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
146 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
148 /* Reset potential sums */
149 velecsum = _mm_setzero_pd();
150 vvdwsum = _mm_setzero_pd();
152 /* Start inner kernel loop */
153 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
156 /* Get j neighbor index, and coordinate index */
159 j_coord_offsetA = DIM*jnrA;
160 j_coord_offsetB = DIM*jnrB;
162 /* load j atom coordinates */
163 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
166 /* Calculate displacement vector */
167 dx00 = _mm_sub_pd(ix0,jx0);
168 dy00 = _mm_sub_pd(iy0,jy0);
169 dz00 = _mm_sub_pd(iz0,jz0);
171 /* Calculate squared distance and things based on it */
172 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
174 rinv00 = gmx_mm_invsqrt_pd(rsq00);
176 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
178 /* Load parameters for j particles */
179 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
180 vdwjidx0A = 2*vdwtype[jnrA+0];
181 vdwjidx0B = 2*vdwtype[jnrB+0];
183 /**************************
184 * CALCULATE INTERACTIONS *
185 **************************/
187 if (gmx_mm_any_lt(rsq00,rcutoff2))
190 r00 = _mm_mul_pd(rsq00,rinv00);
192 /* Compute parameters for interactions between i and j atoms */
193 qq00 = _mm_mul_pd(iq0,jq0);
194 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
195 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
197 /* Calculate table index by multiplying r with table scale and truncate to integer */
198 rt = _mm_mul_pd(r00,vftabscale);
199 vfitab = _mm_cvttpd_epi32(rt);
201 vfeps = _mm_frcz_pd(rt);
203 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
205 twovfeps = _mm_add_pd(vfeps,vfeps);
206 vfitab = _mm_slli_epi32(vfitab,3);
208 /* REACTION-FIELD ELECTROSTATICS */
209 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_macc_pd(krf,rsq00,rinv00),crf));
210 felec = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
212 /* CUBIC SPLINE TABLE DISPERSION */
213 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
214 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
215 GMX_MM_TRANSPOSE2_PD(Y,F);
216 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
217 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
218 GMX_MM_TRANSPOSE2_PD(G,H);
219 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
220 VV = _mm_macc_pd(vfeps,Fp,Y);
221 vvdw6 = _mm_mul_pd(c6_00,VV);
222 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
223 fvdw6 = _mm_mul_pd(c6_00,FF);
225 /* CUBIC SPLINE TABLE REPULSION */
226 vfitab = _mm_add_epi32(vfitab,ifour);
227 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
228 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
229 GMX_MM_TRANSPOSE2_PD(Y,F);
230 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
231 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
232 GMX_MM_TRANSPOSE2_PD(G,H);
233 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
234 VV = _mm_macc_pd(vfeps,Fp,Y);
235 vvdw12 = _mm_mul_pd(c12_00,VV);
236 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
237 fvdw12 = _mm_mul_pd(c12_00,FF);
238 vvdw = _mm_add_pd(vvdw12,vvdw6);
239 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
241 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
243 /* Update potential sum for this i atom from the interaction with this j atom. */
244 velec = _mm_and_pd(velec,cutoff_mask);
245 velecsum = _mm_add_pd(velecsum,velec);
246 vvdw = _mm_and_pd(vvdw,cutoff_mask);
247 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
249 fscal = _mm_add_pd(felec,fvdw);
251 fscal = _mm_and_pd(fscal,cutoff_mask);
253 /* Update vectorial force */
254 fix0 = _mm_macc_pd(dx00,fscal,fix0);
255 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
256 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
258 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,
259 _mm_mul_pd(dx00,fscal),
260 _mm_mul_pd(dy00,fscal),
261 _mm_mul_pd(dz00,fscal));
265 /* Inner loop uses 75 flops */
272 j_coord_offsetA = DIM*jnrA;
274 /* load j atom coordinates */
275 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
278 /* Calculate displacement vector */
279 dx00 = _mm_sub_pd(ix0,jx0);
280 dy00 = _mm_sub_pd(iy0,jy0);
281 dz00 = _mm_sub_pd(iz0,jz0);
283 /* Calculate squared distance and things based on it */
284 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
286 rinv00 = gmx_mm_invsqrt_pd(rsq00);
288 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
290 /* Load parameters for j particles */
291 jq0 = _mm_load_sd(charge+jnrA+0);
292 vdwjidx0A = 2*vdwtype[jnrA+0];
294 /**************************
295 * CALCULATE INTERACTIONS *
296 **************************/
298 if (gmx_mm_any_lt(rsq00,rcutoff2))
301 r00 = _mm_mul_pd(rsq00,rinv00);
303 /* Compute parameters for interactions between i and j atoms */
304 qq00 = _mm_mul_pd(iq0,jq0);
305 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
307 /* Calculate table index by multiplying r with table scale and truncate to integer */
308 rt = _mm_mul_pd(r00,vftabscale);
309 vfitab = _mm_cvttpd_epi32(rt);
311 vfeps = _mm_frcz_pd(rt);
313 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
315 twovfeps = _mm_add_pd(vfeps,vfeps);
316 vfitab = _mm_slli_epi32(vfitab,3);
318 /* REACTION-FIELD ELECTROSTATICS */
319 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_macc_pd(krf,rsq00,rinv00),crf));
320 felec = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
322 /* CUBIC SPLINE TABLE DISPERSION */
323 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
324 F = _mm_setzero_pd();
325 GMX_MM_TRANSPOSE2_PD(Y,F);
326 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
327 H = _mm_setzero_pd();
328 GMX_MM_TRANSPOSE2_PD(G,H);
329 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
330 VV = _mm_macc_pd(vfeps,Fp,Y);
331 vvdw6 = _mm_mul_pd(c6_00,VV);
332 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
333 fvdw6 = _mm_mul_pd(c6_00,FF);
335 /* CUBIC SPLINE TABLE REPULSION */
336 vfitab = _mm_add_epi32(vfitab,ifour);
337 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
338 F = _mm_setzero_pd();
339 GMX_MM_TRANSPOSE2_PD(Y,F);
340 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
341 H = _mm_setzero_pd();
342 GMX_MM_TRANSPOSE2_PD(G,H);
343 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
344 VV = _mm_macc_pd(vfeps,Fp,Y);
345 vvdw12 = _mm_mul_pd(c12_00,VV);
346 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
347 fvdw12 = _mm_mul_pd(c12_00,FF);
348 vvdw = _mm_add_pd(vvdw12,vvdw6);
349 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
351 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
353 /* Update potential sum for this i atom from the interaction with this j atom. */
354 velec = _mm_and_pd(velec,cutoff_mask);
355 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
356 velecsum = _mm_add_pd(velecsum,velec);
357 vvdw = _mm_and_pd(vvdw,cutoff_mask);
358 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
359 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
361 fscal = _mm_add_pd(felec,fvdw);
363 fscal = _mm_and_pd(fscal,cutoff_mask);
365 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
367 /* Update vectorial force */
368 fix0 = _mm_macc_pd(dx00,fscal,fix0);
369 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
370 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
372 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,
373 _mm_mul_pd(dx00,fscal),
374 _mm_mul_pd(dy00,fscal),
375 _mm_mul_pd(dz00,fscal));
379 /* Inner loop uses 75 flops */
382 /* End of innermost loop */
384 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
385 f+i_coord_offset,fshift+i_shift_offset);
388 /* Update potential energies */
389 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
390 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
392 /* Increment number of inner iterations */
393 inneriter += j_index_end - j_index_start;
395 /* Outer loop uses 9 flops */
398 /* Increment number of outer iterations */
401 /* Update outer/inner flops */
403 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*75);
406 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwCSTab_GeomP1P1_F_avx_128_fma_double
407 * Electrostatics interaction: ReactionField
408 * VdW interaction: CubicSplineTable
409 * Geometry: Particle-Particle
410 * Calculate force/pot: Force
413 nb_kernel_ElecRFCut_VdwCSTab_GeomP1P1_F_avx_128_fma_double
414 (t_nblist * gmx_restrict nlist,
415 rvec * gmx_restrict xx,
416 rvec * gmx_restrict ff,
417 t_forcerec * gmx_restrict fr,
418 t_mdatoms * gmx_restrict mdatoms,
419 nb_kernel_data_t * gmx_restrict kernel_data,
420 t_nrnb * gmx_restrict nrnb)
422 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
423 * just 0 for non-waters.
424 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
425 * jnr indices corresponding to data put in the four positions in the SIMD register.
427 int i_shift_offset,i_coord_offset,outeriter,inneriter;
428 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
430 int j_coord_offsetA,j_coord_offsetB;
431 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
433 real *shiftvec,*fshift,*x,*f;
434 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
436 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
437 int vdwjidx0A,vdwjidx0B;
438 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
439 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
440 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
443 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
446 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
447 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
449 __m128i ifour = _mm_set1_epi32(4);
450 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
452 __m128d dummy_mask,cutoff_mask;
453 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
454 __m128d one = _mm_set1_pd(1.0);
455 __m128d two = _mm_set1_pd(2.0);
461 jindex = nlist->jindex;
463 shiftidx = nlist->shift;
465 shiftvec = fr->shift_vec[0];
466 fshift = fr->fshift[0];
467 facel = _mm_set1_pd(fr->epsfac);
468 charge = mdatoms->chargeA;
469 krf = _mm_set1_pd(fr->ic->k_rf);
470 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
471 crf = _mm_set1_pd(fr->ic->c_rf);
472 nvdwtype = fr->ntype;
474 vdwtype = mdatoms->typeA;
476 vftab = kernel_data->table_vdw->data;
477 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
479 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
480 rcutoff_scalar = fr->rcoulomb;
481 rcutoff = _mm_set1_pd(rcutoff_scalar);
482 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
484 /* Avoid stupid compiler warnings */
492 /* Start outer loop over neighborlists */
493 for(iidx=0; iidx<nri; iidx++)
495 /* Load shift vector for this list */
496 i_shift_offset = DIM*shiftidx[iidx];
498 /* Load limits for loop over neighbors */
499 j_index_start = jindex[iidx];
500 j_index_end = jindex[iidx+1];
502 /* Get outer coordinate index */
504 i_coord_offset = DIM*inr;
506 /* Load i particle coords and add shift vector */
507 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
509 fix0 = _mm_setzero_pd();
510 fiy0 = _mm_setzero_pd();
511 fiz0 = _mm_setzero_pd();
513 /* Load parameters for i particles */
514 iq0 = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
515 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
517 /* Start inner kernel loop */
518 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
521 /* Get j neighbor index, and coordinate index */
524 j_coord_offsetA = DIM*jnrA;
525 j_coord_offsetB = DIM*jnrB;
527 /* load j atom coordinates */
528 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
531 /* Calculate displacement vector */
532 dx00 = _mm_sub_pd(ix0,jx0);
533 dy00 = _mm_sub_pd(iy0,jy0);
534 dz00 = _mm_sub_pd(iz0,jz0);
536 /* Calculate squared distance and things based on it */
537 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
539 rinv00 = gmx_mm_invsqrt_pd(rsq00);
541 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
543 /* Load parameters for j particles */
544 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
545 vdwjidx0A = 2*vdwtype[jnrA+0];
546 vdwjidx0B = 2*vdwtype[jnrB+0];
548 /**************************
549 * CALCULATE INTERACTIONS *
550 **************************/
552 if (gmx_mm_any_lt(rsq00,rcutoff2))
555 r00 = _mm_mul_pd(rsq00,rinv00);
557 /* Compute parameters for interactions between i and j atoms */
558 qq00 = _mm_mul_pd(iq0,jq0);
559 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
560 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
562 /* Calculate table index by multiplying r with table scale and truncate to integer */
563 rt = _mm_mul_pd(r00,vftabscale);
564 vfitab = _mm_cvttpd_epi32(rt);
566 vfeps = _mm_frcz_pd(rt);
568 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
570 twovfeps = _mm_add_pd(vfeps,vfeps);
571 vfitab = _mm_slli_epi32(vfitab,3);
573 /* REACTION-FIELD ELECTROSTATICS */
574 felec = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
576 /* CUBIC SPLINE TABLE DISPERSION */
577 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
578 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
579 GMX_MM_TRANSPOSE2_PD(Y,F);
580 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
581 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
582 GMX_MM_TRANSPOSE2_PD(G,H);
583 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
584 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
585 fvdw6 = _mm_mul_pd(c6_00,FF);
587 /* CUBIC SPLINE TABLE REPULSION */
588 vfitab = _mm_add_epi32(vfitab,ifour);
589 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
590 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
591 GMX_MM_TRANSPOSE2_PD(Y,F);
592 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
593 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
594 GMX_MM_TRANSPOSE2_PD(G,H);
595 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
596 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
597 fvdw12 = _mm_mul_pd(c12_00,FF);
598 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
600 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
602 fscal = _mm_add_pd(felec,fvdw);
604 fscal = _mm_and_pd(fscal,cutoff_mask);
606 /* Update vectorial force */
607 fix0 = _mm_macc_pd(dx00,fscal,fix0);
608 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
609 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
611 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,
612 _mm_mul_pd(dx00,fscal),
613 _mm_mul_pd(dy00,fscal),
614 _mm_mul_pd(dz00,fscal));
618 /* Inner loop uses 60 flops */
625 j_coord_offsetA = DIM*jnrA;
627 /* load j atom coordinates */
628 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
631 /* Calculate displacement vector */
632 dx00 = _mm_sub_pd(ix0,jx0);
633 dy00 = _mm_sub_pd(iy0,jy0);
634 dz00 = _mm_sub_pd(iz0,jz0);
636 /* Calculate squared distance and things based on it */
637 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
639 rinv00 = gmx_mm_invsqrt_pd(rsq00);
641 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
643 /* Load parameters for j particles */
644 jq0 = _mm_load_sd(charge+jnrA+0);
645 vdwjidx0A = 2*vdwtype[jnrA+0];
647 /**************************
648 * CALCULATE INTERACTIONS *
649 **************************/
651 if (gmx_mm_any_lt(rsq00,rcutoff2))
654 r00 = _mm_mul_pd(rsq00,rinv00);
656 /* Compute parameters for interactions between i and j atoms */
657 qq00 = _mm_mul_pd(iq0,jq0);
658 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
660 /* Calculate table index by multiplying r with table scale and truncate to integer */
661 rt = _mm_mul_pd(r00,vftabscale);
662 vfitab = _mm_cvttpd_epi32(rt);
664 vfeps = _mm_frcz_pd(rt);
666 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
668 twovfeps = _mm_add_pd(vfeps,vfeps);
669 vfitab = _mm_slli_epi32(vfitab,3);
671 /* REACTION-FIELD ELECTROSTATICS */
672 felec = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
674 /* CUBIC SPLINE TABLE DISPERSION */
675 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
676 F = _mm_setzero_pd();
677 GMX_MM_TRANSPOSE2_PD(Y,F);
678 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
679 H = _mm_setzero_pd();
680 GMX_MM_TRANSPOSE2_PD(G,H);
681 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
682 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
683 fvdw6 = _mm_mul_pd(c6_00,FF);
685 /* CUBIC SPLINE TABLE REPULSION */
686 vfitab = _mm_add_epi32(vfitab,ifour);
687 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
688 F = _mm_setzero_pd();
689 GMX_MM_TRANSPOSE2_PD(Y,F);
690 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
691 H = _mm_setzero_pd();
692 GMX_MM_TRANSPOSE2_PD(G,H);
693 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
694 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
695 fvdw12 = _mm_mul_pd(c12_00,FF);
696 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
698 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
700 fscal = _mm_add_pd(felec,fvdw);
702 fscal = _mm_and_pd(fscal,cutoff_mask);
704 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
706 /* Update vectorial force */
707 fix0 = _mm_macc_pd(dx00,fscal,fix0);
708 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
709 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
711 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,
712 _mm_mul_pd(dx00,fscal),
713 _mm_mul_pd(dy00,fscal),
714 _mm_mul_pd(dz00,fscal));
718 /* Inner loop uses 60 flops */
721 /* End of innermost loop */
723 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
724 f+i_coord_offset,fshift+i_shift_offset);
726 /* Increment number of inner iterations */
727 inneriter += j_index_end - j_index_start;
729 /* Outer loop uses 7 flops */
732 /* Increment number of outer iterations */
735 /* Update outer/inner flops */
737 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*60);