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_ElecEw_VdwCSTab_GeomP1P1_VF_avx_128_fma_double
38 * Electrostatics interaction: Ewald
39 * VdW interaction: CubicSplineTable
40 * Geometry: Particle-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecEw_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;
84 __m128d ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
86 __m128d dummy_mask,cutoff_mask;
87 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
88 __m128d one = _mm_set1_pd(1.0);
89 __m128d two = _mm_set1_pd(2.0);
95 jindex = nlist->jindex;
97 shiftidx = nlist->shift;
99 shiftvec = fr->shift_vec[0];
100 fshift = fr->fshift[0];
101 facel = _mm_set1_pd(fr->epsfac);
102 charge = mdatoms->chargeA;
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 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
111 ewtab = fr->ic->tabq_coul_FDV0;
112 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
113 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
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 r00 = _mm_mul_pd(rsq00,rinv00);
189 /* Compute parameters for interactions between i and j atoms */
190 qq00 = _mm_mul_pd(iq0,jq0);
191 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
192 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
194 /* Calculate table index by multiplying r with table scale and truncate to integer */
195 rt = _mm_mul_pd(r00,vftabscale);
196 vfitab = _mm_cvttpd_epi32(rt);
198 vfeps = _mm_frcz_pd(rt);
200 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
202 twovfeps = _mm_add_pd(vfeps,vfeps);
203 vfitab = _mm_slli_epi32(vfitab,3);
205 /* EWALD ELECTROSTATICS */
207 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
208 ewrt = _mm_mul_pd(r00,ewtabscale);
209 ewitab = _mm_cvttpd_epi32(ewrt);
211 eweps = _mm_frcz_pd(ewrt);
213 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
215 twoeweps = _mm_add_pd(eweps,eweps);
216 ewitab = _mm_slli_epi32(ewitab,2);
217 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
218 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
219 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
220 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
221 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
222 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
223 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
224 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
225 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
226 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
228 /* CUBIC SPLINE TABLE DISPERSION */
229 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
230 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
231 GMX_MM_TRANSPOSE2_PD(Y,F);
232 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
233 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
234 GMX_MM_TRANSPOSE2_PD(G,H);
235 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
236 VV = _mm_macc_pd(vfeps,Fp,Y);
237 vvdw6 = _mm_mul_pd(c6_00,VV);
238 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
239 fvdw6 = _mm_mul_pd(c6_00,FF);
241 /* CUBIC SPLINE TABLE REPULSION */
242 vfitab = _mm_add_epi32(vfitab,ifour);
243 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
244 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
245 GMX_MM_TRANSPOSE2_PD(Y,F);
246 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
247 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
248 GMX_MM_TRANSPOSE2_PD(G,H);
249 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
250 VV = _mm_macc_pd(vfeps,Fp,Y);
251 vvdw12 = _mm_mul_pd(c12_00,VV);
252 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
253 fvdw12 = _mm_mul_pd(c12_00,FF);
254 vvdw = _mm_add_pd(vvdw12,vvdw6);
255 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
257 /* Update potential sum for this i atom from the interaction with this j atom. */
258 velecsum = _mm_add_pd(velecsum,velec);
259 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
261 fscal = _mm_add_pd(felec,fvdw);
263 /* Update vectorial force */
264 fix0 = _mm_macc_pd(dx00,fscal,fix0);
265 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
266 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
268 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,
269 _mm_mul_pd(dx00,fscal),
270 _mm_mul_pd(dy00,fscal),
271 _mm_mul_pd(dz00,fscal));
273 /* Inner loop uses 78 flops */
280 j_coord_offsetA = DIM*jnrA;
282 /* load j atom coordinates */
283 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
286 /* Calculate displacement vector */
287 dx00 = _mm_sub_pd(ix0,jx0);
288 dy00 = _mm_sub_pd(iy0,jy0);
289 dz00 = _mm_sub_pd(iz0,jz0);
291 /* Calculate squared distance and things based on it */
292 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
294 rinv00 = gmx_mm_invsqrt_pd(rsq00);
296 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
298 /* Load parameters for j particles */
299 jq0 = _mm_load_sd(charge+jnrA+0);
300 vdwjidx0A = 2*vdwtype[jnrA+0];
302 /**************************
303 * CALCULATE INTERACTIONS *
304 **************************/
306 r00 = _mm_mul_pd(rsq00,rinv00);
308 /* Compute parameters for interactions between i and j atoms */
309 qq00 = _mm_mul_pd(iq0,jq0);
310 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
312 /* Calculate table index by multiplying r with table scale and truncate to integer */
313 rt = _mm_mul_pd(r00,vftabscale);
314 vfitab = _mm_cvttpd_epi32(rt);
316 vfeps = _mm_frcz_pd(rt);
318 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
320 twovfeps = _mm_add_pd(vfeps,vfeps);
321 vfitab = _mm_slli_epi32(vfitab,3);
323 /* EWALD ELECTROSTATICS */
325 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
326 ewrt = _mm_mul_pd(r00,ewtabscale);
327 ewitab = _mm_cvttpd_epi32(ewrt);
329 eweps = _mm_frcz_pd(ewrt);
331 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
333 twoeweps = _mm_add_pd(eweps,eweps);
334 ewitab = _mm_slli_epi32(ewitab,2);
335 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
336 ewtabD = _mm_setzero_pd();
337 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
338 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
339 ewtabFn = _mm_setzero_pd();
340 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
341 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
342 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
343 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
344 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
346 /* CUBIC SPLINE TABLE DISPERSION */
347 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
348 F = _mm_setzero_pd();
349 GMX_MM_TRANSPOSE2_PD(Y,F);
350 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
351 H = _mm_setzero_pd();
352 GMX_MM_TRANSPOSE2_PD(G,H);
353 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
354 VV = _mm_macc_pd(vfeps,Fp,Y);
355 vvdw6 = _mm_mul_pd(c6_00,VV);
356 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
357 fvdw6 = _mm_mul_pd(c6_00,FF);
359 /* CUBIC SPLINE TABLE REPULSION */
360 vfitab = _mm_add_epi32(vfitab,ifour);
361 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
362 F = _mm_setzero_pd();
363 GMX_MM_TRANSPOSE2_PD(Y,F);
364 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
365 H = _mm_setzero_pd();
366 GMX_MM_TRANSPOSE2_PD(G,H);
367 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
368 VV = _mm_macc_pd(vfeps,Fp,Y);
369 vvdw12 = _mm_mul_pd(c12_00,VV);
370 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
371 fvdw12 = _mm_mul_pd(c12_00,FF);
372 vvdw = _mm_add_pd(vvdw12,vvdw6);
373 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
375 /* Update potential sum for this i atom from the interaction with this j atom. */
376 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
377 velecsum = _mm_add_pd(velecsum,velec);
378 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
379 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
381 fscal = _mm_add_pd(felec,fvdw);
383 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
385 /* Update vectorial force */
386 fix0 = _mm_macc_pd(dx00,fscal,fix0);
387 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
388 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
390 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,
391 _mm_mul_pd(dx00,fscal),
392 _mm_mul_pd(dy00,fscal),
393 _mm_mul_pd(dz00,fscal));
395 /* Inner loop uses 78 flops */
398 /* End of innermost loop */
400 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
401 f+i_coord_offset,fshift+i_shift_offset);
404 /* Update potential energies */
405 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
406 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
408 /* Increment number of inner iterations */
409 inneriter += j_index_end - j_index_start;
411 /* Outer loop uses 9 flops */
414 /* Increment number of outer iterations */
417 /* Update outer/inner flops */
419 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*78);
422 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomP1P1_F_avx_128_fma_double
423 * Electrostatics interaction: Ewald
424 * VdW interaction: CubicSplineTable
425 * Geometry: Particle-Particle
426 * Calculate force/pot: Force
429 nb_kernel_ElecEw_VdwCSTab_GeomP1P1_F_avx_128_fma_double
430 (t_nblist * gmx_restrict nlist,
431 rvec * gmx_restrict xx,
432 rvec * gmx_restrict ff,
433 t_forcerec * gmx_restrict fr,
434 t_mdatoms * gmx_restrict mdatoms,
435 nb_kernel_data_t * gmx_restrict kernel_data,
436 t_nrnb * gmx_restrict nrnb)
438 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
439 * just 0 for non-waters.
440 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
441 * jnr indices corresponding to data put in the four positions in the SIMD register.
443 int i_shift_offset,i_coord_offset,outeriter,inneriter;
444 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
446 int j_coord_offsetA,j_coord_offsetB;
447 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
449 real *shiftvec,*fshift,*x,*f;
450 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
452 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
453 int vdwjidx0A,vdwjidx0B;
454 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
455 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
456 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
459 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
462 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
463 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
465 __m128i ifour = _mm_set1_epi32(4);
466 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
469 __m128d ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
471 __m128d dummy_mask,cutoff_mask;
472 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
473 __m128d one = _mm_set1_pd(1.0);
474 __m128d two = _mm_set1_pd(2.0);
480 jindex = nlist->jindex;
482 shiftidx = nlist->shift;
484 shiftvec = fr->shift_vec[0];
485 fshift = fr->fshift[0];
486 facel = _mm_set1_pd(fr->epsfac);
487 charge = mdatoms->chargeA;
488 nvdwtype = fr->ntype;
490 vdwtype = mdatoms->typeA;
492 vftab = kernel_data->table_vdw->data;
493 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
495 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
496 ewtab = fr->ic->tabq_coul_F;
497 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
498 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
500 /* Avoid stupid compiler warnings */
508 /* Start outer loop over neighborlists */
509 for(iidx=0; iidx<nri; iidx++)
511 /* Load shift vector for this list */
512 i_shift_offset = DIM*shiftidx[iidx];
514 /* Load limits for loop over neighbors */
515 j_index_start = jindex[iidx];
516 j_index_end = jindex[iidx+1];
518 /* Get outer coordinate index */
520 i_coord_offset = DIM*inr;
522 /* Load i particle coords and add shift vector */
523 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
525 fix0 = _mm_setzero_pd();
526 fiy0 = _mm_setzero_pd();
527 fiz0 = _mm_setzero_pd();
529 /* Load parameters for i particles */
530 iq0 = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
531 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
533 /* Start inner kernel loop */
534 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
537 /* Get j neighbor index, and coordinate index */
540 j_coord_offsetA = DIM*jnrA;
541 j_coord_offsetB = DIM*jnrB;
543 /* load j atom coordinates */
544 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
547 /* Calculate displacement vector */
548 dx00 = _mm_sub_pd(ix0,jx0);
549 dy00 = _mm_sub_pd(iy0,jy0);
550 dz00 = _mm_sub_pd(iz0,jz0);
552 /* Calculate squared distance and things based on it */
553 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
555 rinv00 = gmx_mm_invsqrt_pd(rsq00);
557 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
559 /* Load parameters for j particles */
560 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
561 vdwjidx0A = 2*vdwtype[jnrA+0];
562 vdwjidx0B = 2*vdwtype[jnrB+0];
564 /**************************
565 * CALCULATE INTERACTIONS *
566 **************************/
568 r00 = _mm_mul_pd(rsq00,rinv00);
570 /* Compute parameters for interactions between i and j atoms */
571 qq00 = _mm_mul_pd(iq0,jq0);
572 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
573 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
575 /* Calculate table index by multiplying r with table scale and truncate to integer */
576 rt = _mm_mul_pd(r00,vftabscale);
577 vfitab = _mm_cvttpd_epi32(rt);
579 vfeps = _mm_frcz_pd(rt);
581 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
583 twovfeps = _mm_add_pd(vfeps,vfeps);
584 vfitab = _mm_slli_epi32(vfitab,3);
586 /* EWALD ELECTROSTATICS */
588 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
589 ewrt = _mm_mul_pd(r00,ewtabscale);
590 ewitab = _mm_cvttpd_epi32(ewrt);
592 eweps = _mm_frcz_pd(ewrt);
594 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
596 twoeweps = _mm_add_pd(eweps,eweps);
597 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
599 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
600 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
602 /* CUBIC SPLINE TABLE DISPERSION */
603 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
604 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
605 GMX_MM_TRANSPOSE2_PD(Y,F);
606 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
607 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
608 GMX_MM_TRANSPOSE2_PD(G,H);
609 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
610 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
611 fvdw6 = _mm_mul_pd(c6_00,FF);
613 /* CUBIC SPLINE TABLE REPULSION */
614 vfitab = _mm_add_epi32(vfitab,ifour);
615 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
616 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
617 GMX_MM_TRANSPOSE2_PD(Y,F);
618 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
619 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
620 GMX_MM_TRANSPOSE2_PD(G,H);
621 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
622 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
623 fvdw12 = _mm_mul_pd(c12_00,FF);
624 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
626 fscal = _mm_add_pd(felec,fvdw);
628 /* Update vectorial force */
629 fix0 = _mm_macc_pd(dx00,fscal,fix0);
630 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
631 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
633 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,
634 _mm_mul_pd(dx00,fscal),
635 _mm_mul_pd(dy00,fscal),
636 _mm_mul_pd(dz00,fscal));
638 /* Inner loop uses 65 flops */
645 j_coord_offsetA = DIM*jnrA;
647 /* load j atom coordinates */
648 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
651 /* Calculate displacement vector */
652 dx00 = _mm_sub_pd(ix0,jx0);
653 dy00 = _mm_sub_pd(iy0,jy0);
654 dz00 = _mm_sub_pd(iz0,jz0);
656 /* Calculate squared distance and things based on it */
657 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
659 rinv00 = gmx_mm_invsqrt_pd(rsq00);
661 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
663 /* Load parameters for j particles */
664 jq0 = _mm_load_sd(charge+jnrA+0);
665 vdwjidx0A = 2*vdwtype[jnrA+0];
667 /**************************
668 * CALCULATE INTERACTIONS *
669 **************************/
671 r00 = _mm_mul_pd(rsq00,rinv00);
673 /* Compute parameters for interactions between i and j atoms */
674 qq00 = _mm_mul_pd(iq0,jq0);
675 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
677 /* Calculate table index by multiplying r with table scale and truncate to integer */
678 rt = _mm_mul_pd(r00,vftabscale);
679 vfitab = _mm_cvttpd_epi32(rt);
681 vfeps = _mm_frcz_pd(rt);
683 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
685 twovfeps = _mm_add_pd(vfeps,vfeps);
686 vfitab = _mm_slli_epi32(vfitab,3);
688 /* EWALD ELECTROSTATICS */
690 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
691 ewrt = _mm_mul_pd(r00,ewtabscale);
692 ewitab = _mm_cvttpd_epi32(ewrt);
694 eweps = _mm_frcz_pd(ewrt);
696 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
698 twoeweps = _mm_add_pd(eweps,eweps);
699 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
700 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
701 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
703 /* CUBIC SPLINE TABLE DISPERSION */
704 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
705 F = _mm_setzero_pd();
706 GMX_MM_TRANSPOSE2_PD(Y,F);
707 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
708 H = _mm_setzero_pd();
709 GMX_MM_TRANSPOSE2_PD(G,H);
710 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
711 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
712 fvdw6 = _mm_mul_pd(c6_00,FF);
714 /* CUBIC SPLINE TABLE REPULSION */
715 vfitab = _mm_add_epi32(vfitab,ifour);
716 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
717 F = _mm_setzero_pd();
718 GMX_MM_TRANSPOSE2_PD(Y,F);
719 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
720 H = _mm_setzero_pd();
721 GMX_MM_TRANSPOSE2_PD(G,H);
722 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
723 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
724 fvdw12 = _mm_mul_pd(c12_00,FF);
725 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
727 fscal = _mm_add_pd(felec,fvdw);
729 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
731 /* Update vectorial force */
732 fix0 = _mm_macc_pd(dx00,fscal,fix0);
733 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
734 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
736 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,
737 _mm_mul_pd(dx00,fscal),
738 _mm_mul_pd(dy00,fscal),
739 _mm_mul_pd(dz00,fscal));
741 /* Inner loop uses 65 flops */
744 /* End of innermost loop */
746 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
747 f+i_coord_offset,fshift+i_shift_offset);
749 /* Increment number of inner iterations */
750 inneriter += j_index_end - j_index_start;
752 /* Outer loop uses 7 flops */
755 /* Increment number of outer iterations */
758 /* Update outer/inner flops */
760 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*65);