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_ElecCSTab_VdwCSTab_GeomP1P1_VF_avx_128_fma_double
38 * Electrostatics interaction: CubicSplineTable
39 * VdW interaction: CubicSplineTable
40 * Geometry: Particle-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecCSTab_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 nvdwtype = fr->ntype;
102 vdwtype = mdatoms->typeA;
104 vftab = kernel_data->table_elec_vdw->data;
105 vftabscale = _mm_set1_pd(kernel_data->table_elec_vdw->scale);
107 /* Avoid stupid compiler warnings */
115 /* Start outer loop over neighborlists */
116 for(iidx=0; iidx<nri; iidx++)
118 /* Load shift vector for this list */
119 i_shift_offset = DIM*shiftidx[iidx];
121 /* Load limits for loop over neighbors */
122 j_index_start = jindex[iidx];
123 j_index_end = jindex[iidx+1];
125 /* Get outer coordinate index */
127 i_coord_offset = DIM*inr;
129 /* Load i particle coords and add shift vector */
130 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
132 fix0 = _mm_setzero_pd();
133 fiy0 = _mm_setzero_pd();
134 fiz0 = _mm_setzero_pd();
136 /* Load parameters for i particles */
137 iq0 = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
138 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
140 /* Reset potential sums */
141 velecsum = _mm_setzero_pd();
142 vvdwsum = _mm_setzero_pd();
144 /* Start inner kernel loop */
145 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
148 /* Get j neighbor index, and coordinate index */
151 j_coord_offsetA = DIM*jnrA;
152 j_coord_offsetB = DIM*jnrB;
154 /* load j atom coordinates */
155 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
158 /* Calculate displacement vector */
159 dx00 = _mm_sub_pd(ix0,jx0);
160 dy00 = _mm_sub_pd(iy0,jy0);
161 dz00 = _mm_sub_pd(iz0,jz0);
163 /* Calculate squared distance and things based on it */
164 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
166 rinv00 = gmx_mm_invsqrt_pd(rsq00);
168 /* Load parameters for j particles */
169 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
170 vdwjidx0A = 2*vdwtype[jnrA+0];
171 vdwjidx0B = 2*vdwtype[jnrB+0];
173 /**************************
174 * CALCULATE INTERACTIONS *
175 **************************/
177 r00 = _mm_mul_pd(rsq00,rinv00);
179 /* Compute parameters for interactions between i and j atoms */
180 qq00 = _mm_mul_pd(iq0,jq0);
181 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
182 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
184 /* Calculate table index by multiplying r with table scale and truncate to integer */
185 rt = _mm_mul_pd(r00,vftabscale);
186 vfitab = _mm_cvttpd_epi32(rt);
188 vfeps = _mm_frcz_pd(rt);
190 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
192 twovfeps = _mm_add_pd(vfeps,vfeps);
193 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
195 /* CUBIC SPLINE TABLE ELECTROSTATICS */
196 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
197 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
198 GMX_MM_TRANSPOSE2_PD(Y,F);
199 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
200 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
201 GMX_MM_TRANSPOSE2_PD(G,H);
202 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
203 VV = _mm_macc_pd(vfeps,Fp,Y);
204 velec = _mm_mul_pd(qq00,VV);
205 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
206 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
208 /* CUBIC SPLINE TABLE DISPERSION */
209 vfitab = _mm_add_epi32(vfitab,ifour);
210 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
211 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
212 GMX_MM_TRANSPOSE2_PD(Y,F);
213 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
214 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
215 GMX_MM_TRANSPOSE2_PD(G,H);
216 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
217 VV = _mm_macc_pd(vfeps,Fp,Y);
218 vvdw6 = _mm_mul_pd(c6_00,VV);
219 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
220 fvdw6 = _mm_mul_pd(c6_00,FF);
222 /* CUBIC SPLINE TABLE REPULSION */
223 vfitab = _mm_add_epi32(vfitab,ifour);
224 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
225 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
226 GMX_MM_TRANSPOSE2_PD(Y,F);
227 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
228 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
229 GMX_MM_TRANSPOSE2_PD(G,H);
230 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
231 VV = _mm_macc_pd(vfeps,Fp,Y);
232 vvdw12 = _mm_mul_pd(c12_00,VV);
233 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
234 fvdw12 = _mm_mul_pd(c12_00,FF);
235 vvdw = _mm_add_pd(vvdw12,vvdw6);
236 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
238 /* Update potential sum for this i atom from the interaction with this j atom. */
239 velecsum = _mm_add_pd(velecsum,velec);
240 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
242 fscal = _mm_add_pd(felec,fvdw);
244 /* Update vectorial force */
245 fix0 = _mm_macc_pd(dx00,fscal,fix0);
246 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
247 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
249 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,
250 _mm_mul_pd(dx00,fscal),
251 _mm_mul_pd(dy00,fscal),
252 _mm_mul_pd(dz00,fscal));
254 /* Inner loop uses 76 flops */
261 j_coord_offsetA = DIM*jnrA;
263 /* load j atom coordinates */
264 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
267 /* Calculate displacement vector */
268 dx00 = _mm_sub_pd(ix0,jx0);
269 dy00 = _mm_sub_pd(iy0,jy0);
270 dz00 = _mm_sub_pd(iz0,jz0);
272 /* Calculate squared distance and things based on it */
273 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
275 rinv00 = gmx_mm_invsqrt_pd(rsq00);
277 /* Load parameters for j particles */
278 jq0 = _mm_load_sd(charge+jnrA+0);
279 vdwjidx0A = 2*vdwtype[jnrA+0];
281 /**************************
282 * CALCULATE INTERACTIONS *
283 **************************/
285 r00 = _mm_mul_pd(rsq00,rinv00);
287 /* Compute parameters for interactions between i and j atoms */
288 qq00 = _mm_mul_pd(iq0,jq0);
289 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
291 /* Calculate table index by multiplying r with table scale and truncate to integer */
292 rt = _mm_mul_pd(r00,vftabscale);
293 vfitab = _mm_cvttpd_epi32(rt);
295 vfeps = _mm_frcz_pd(rt);
297 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
299 twovfeps = _mm_add_pd(vfeps,vfeps);
300 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
302 /* CUBIC SPLINE TABLE ELECTROSTATICS */
303 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
304 F = _mm_setzero_pd();
305 GMX_MM_TRANSPOSE2_PD(Y,F);
306 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
307 H = _mm_setzero_pd();
308 GMX_MM_TRANSPOSE2_PD(G,H);
309 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
310 VV = _mm_macc_pd(vfeps,Fp,Y);
311 velec = _mm_mul_pd(qq00,VV);
312 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
313 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
315 /* CUBIC SPLINE TABLE DISPERSION */
316 vfitab = _mm_add_epi32(vfitab,ifour);
317 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
318 F = _mm_setzero_pd();
319 GMX_MM_TRANSPOSE2_PD(Y,F);
320 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
321 H = _mm_setzero_pd();
322 GMX_MM_TRANSPOSE2_PD(G,H);
323 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
324 VV = _mm_macc_pd(vfeps,Fp,Y);
325 vvdw6 = _mm_mul_pd(c6_00,VV);
326 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
327 fvdw6 = _mm_mul_pd(c6_00,FF);
329 /* CUBIC SPLINE TABLE REPULSION */
330 vfitab = _mm_add_epi32(vfitab,ifour);
331 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
332 F = _mm_setzero_pd();
333 GMX_MM_TRANSPOSE2_PD(Y,F);
334 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
335 H = _mm_setzero_pd();
336 GMX_MM_TRANSPOSE2_PD(G,H);
337 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
338 VV = _mm_macc_pd(vfeps,Fp,Y);
339 vvdw12 = _mm_mul_pd(c12_00,VV);
340 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
341 fvdw12 = _mm_mul_pd(c12_00,FF);
342 vvdw = _mm_add_pd(vvdw12,vvdw6);
343 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
345 /* Update potential sum for this i atom from the interaction with this j atom. */
346 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
347 velecsum = _mm_add_pd(velecsum,velec);
348 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
349 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
351 fscal = _mm_add_pd(felec,fvdw);
353 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
355 /* Update vectorial force */
356 fix0 = _mm_macc_pd(dx00,fscal,fix0);
357 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
358 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
360 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,
361 _mm_mul_pd(dx00,fscal),
362 _mm_mul_pd(dy00,fscal),
363 _mm_mul_pd(dz00,fscal));
365 /* Inner loop uses 76 flops */
368 /* End of innermost loop */
370 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
371 f+i_coord_offset,fshift+i_shift_offset);
374 /* Update potential energies */
375 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
376 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
378 /* Increment number of inner iterations */
379 inneriter += j_index_end - j_index_start;
381 /* Outer loop uses 9 flops */
384 /* Increment number of outer iterations */
387 /* Update outer/inner flops */
389 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*76);
392 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwCSTab_GeomP1P1_F_avx_128_fma_double
393 * Electrostatics interaction: CubicSplineTable
394 * VdW interaction: CubicSplineTable
395 * Geometry: Particle-Particle
396 * Calculate force/pot: Force
399 nb_kernel_ElecCSTab_VdwCSTab_GeomP1P1_F_avx_128_fma_double
400 (t_nblist * gmx_restrict nlist,
401 rvec * gmx_restrict xx,
402 rvec * gmx_restrict ff,
403 t_forcerec * gmx_restrict fr,
404 t_mdatoms * gmx_restrict mdatoms,
405 nb_kernel_data_t * gmx_restrict kernel_data,
406 t_nrnb * gmx_restrict nrnb)
408 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
409 * just 0 for non-waters.
410 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
411 * jnr indices corresponding to data put in the four positions in the SIMD register.
413 int i_shift_offset,i_coord_offset,outeriter,inneriter;
414 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
416 int j_coord_offsetA,j_coord_offsetB;
417 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
419 real *shiftvec,*fshift,*x,*f;
420 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
422 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
423 int vdwjidx0A,vdwjidx0B;
424 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
425 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
426 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
429 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
432 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
433 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
435 __m128i ifour = _mm_set1_epi32(4);
436 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
438 __m128d dummy_mask,cutoff_mask;
439 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
440 __m128d one = _mm_set1_pd(1.0);
441 __m128d two = _mm_set1_pd(2.0);
447 jindex = nlist->jindex;
449 shiftidx = nlist->shift;
451 shiftvec = fr->shift_vec[0];
452 fshift = fr->fshift[0];
453 facel = _mm_set1_pd(fr->epsfac);
454 charge = mdatoms->chargeA;
455 nvdwtype = fr->ntype;
457 vdwtype = mdatoms->typeA;
459 vftab = kernel_data->table_elec_vdw->data;
460 vftabscale = _mm_set1_pd(kernel_data->table_elec_vdw->scale);
462 /* Avoid stupid compiler warnings */
470 /* Start outer loop over neighborlists */
471 for(iidx=0; iidx<nri; iidx++)
473 /* Load shift vector for this list */
474 i_shift_offset = DIM*shiftidx[iidx];
476 /* Load limits for loop over neighbors */
477 j_index_start = jindex[iidx];
478 j_index_end = jindex[iidx+1];
480 /* Get outer coordinate index */
482 i_coord_offset = DIM*inr;
484 /* Load i particle coords and add shift vector */
485 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
487 fix0 = _mm_setzero_pd();
488 fiy0 = _mm_setzero_pd();
489 fiz0 = _mm_setzero_pd();
491 /* Load parameters for i particles */
492 iq0 = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
493 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
495 /* Start inner kernel loop */
496 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
499 /* Get j neighbor index, and coordinate index */
502 j_coord_offsetA = DIM*jnrA;
503 j_coord_offsetB = DIM*jnrB;
505 /* load j atom coordinates */
506 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
509 /* Calculate displacement vector */
510 dx00 = _mm_sub_pd(ix0,jx0);
511 dy00 = _mm_sub_pd(iy0,jy0);
512 dz00 = _mm_sub_pd(iz0,jz0);
514 /* Calculate squared distance and things based on it */
515 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
517 rinv00 = gmx_mm_invsqrt_pd(rsq00);
519 /* Load parameters for j particles */
520 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
521 vdwjidx0A = 2*vdwtype[jnrA+0];
522 vdwjidx0B = 2*vdwtype[jnrB+0];
524 /**************************
525 * CALCULATE INTERACTIONS *
526 **************************/
528 r00 = _mm_mul_pd(rsq00,rinv00);
530 /* Compute parameters for interactions between i and j atoms */
531 qq00 = _mm_mul_pd(iq0,jq0);
532 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
533 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
535 /* Calculate table index by multiplying r with table scale and truncate to integer */
536 rt = _mm_mul_pd(r00,vftabscale);
537 vfitab = _mm_cvttpd_epi32(rt);
539 vfeps = _mm_frcz_pd(rt);
541 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
543 twovfeps = _mm_add_pd(vfeps,vfeps);
544 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
546 /* CUBIC SPLINE TABLE ELECTROSTATICS */
547 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
548 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
549 GMX_MM_TRANSPOSE2_PD(Y,F);
550 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
551 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
552 GMX_MM_TRANSPOSE2_PD(G,H);
553 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
554 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
555 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
557 /* CUBIC SPLINE TABLE DISPERSION */
558 vfitab = _mm_add_epi32(vfitab,ifour);
559 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
560 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
561 GMX_MM_TRANSPOSE2_PD(Y,F);
562 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
563 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
564 GMX_MM_TRANSPOSE2_PD(G,H);
565 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
566 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
567 fvdw6 = _mm_mul_pd(c6_00,FF);
569 /* CUBIC SPLINE TABLE REPULSION */
570 vfitab = _mm_add_epi32(vfitab,ifour);
571 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
572 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
573 GMX_MM_TRANSPOSE2_PD(Y,F);
574 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
575 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
576 GMX_MM_TRANSPOSE2_PD(G,H);
577 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
578 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
579 fvdw12 = _mm_mul_pd(c12_00,FF);
580 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
582 fscal = _mm_add_pd(felec,fvdw);
584 /* Update vectorial force */
585 fix0 = _mm_macc_pd(dx00,fscal,fix0);
586 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
587 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
589 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,
590 _mm_mul_pd(dx00,fscal),
591 _mm_mul_pd(dy00,fscal),
592 _mm_mul_pd(dz00,fscal));
594 /* Inner loop uses 64 flops */
601 j_coord_offsetA = DIM*jnrA;
603 /* load j atom coordinates */
604 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
607 /* Calculate displacement vector */
608 dx00 = _mm_sub_pd(ix0,jx0);
609 dy00 = _mm_sub_pd(iy0,jy0);
610 dz00 = _mm_sub_pd(iz0,jz0);
612 /* Calculate squared distance and things based on it */
613 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
615 rinv00 = gmx_mm_invsqrt_pd(rsq00);
617 /* Load parameters for j particles */
618 jq0 = _mm_load_sd(charge+jnrA+0);
619 vdwjidx0A = 2*vdwtype[jnrA+0];
621 /**************************
622 * CALCULATE INTERACTIONS *
623 **************************/
625 r00 = _mm_mul_pd(rsq00,rinv00);
627 /* Compute parameters for interactions between i and j atoms */
628 qq00 = _mm_mul_pd(iq0,jq0);
629 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
631 /* Calculate table index by multiplying r with table scale and truncate to integer */
632 rt = _mm_mul_pd(r00,vftabscale);
633 vfitab = _mm_cvttpd_epi32(rt);
635 vfeps = _mm_frcz_pd(rt);
637 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
639 twovfeps = _mm_add_pd(vfeps,vfeps);
640 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
642 /* CUBIC SPLINE TABLE ELECTROSTATICS */
643 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
644 F = _mm_setzero_pd();
645 GMX_MM_TRANSPOSE2_PD(Y,F);
646 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
647 H = _mm_setzero_pd();
648 GMX_MM_TRANSPOSE2_PD(G,H);
649 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
650 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
651 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
653 /* CUBIC SPLINE TABLE DISPERSION */
654 vfitab = _mm_add_epi32(vfitab,ifour);
655 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
656 F = _mm_setzero_pd();
657 GMX_MM_TRANSPOSE2_PD(Y,F);
658 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
659 H = _mm_setzero_pd();
660 GMX_MM_TRANSPOSE2_PD(G,H);
661 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
662 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
663 fvdw6 = _mm_mul_pd(c6_00,FF);
665 /* CUBIC SPLINE TABLE REPULSION */
666 vfitab = _mm_add_epi32(vfitab,ifour);
667 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
668 F = _mm_setzero_pd();
669 GMX_MM_TRANSPOSE2_PD(Y,F);
670 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
671 H = _mm_setzero_pd();
672 GMX_MM_TRANSPOSE2_PD(G,H);
673 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
674 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
675 fvdw12 = _mm_mul_pd(c12_00,FF);
676 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
678 fscal = _mm_add_pd(felec,fvdw);
680 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
682 /* Update vectorial force */
683 fix0 = _mm_macc_pd(dx00,fscal,fix0);
684 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
685 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
687 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,
688 _mm_mul_pd(dx00,fscal),
689 _mm_mul_pd(dy00,fscal),
690 _mm_mul_pd(dz00,fscal));
692 /* Inner loop uses 64 flops */
695 /* End of innermost loop */
697 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
698 f+i_coord_offset,fshift+i_shift_offset);
700 /* Increment number of inner iterations */
701 inneriter += j_index_end - j_index_start;
703 /* Outer loop uses 7 flops */
706 /* Increment number of outer iterations */
709 /* Update outer/inner flops */
711 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*64);