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36 * Note: this file was generated by the GROMACS avx_128_fma_double kernel generator.
42 #include "../nb_kernel.h"
43 #include "types/simple.h"
44 #include "gromacs/math/vec.h"
47 #include "gromacs/simd/math_x86_avx_128_fma_double.h"
48 #include "kernelutil_x86_avx_128_fma_double.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwCSTab_GeomP1P1_VF_avx_128_fma_double
52 * Electrostatics interaction: Coulomb
53 * VdW interaction: CubicSplineTable
54 * Geometry: Particle-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecCoul_VdwCSTab_GeomP1P1_VF_avx_128_fma_double
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
75 int j_coord_offsetA,j_coord_offsetB;
76 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
78 real *shiftvec,*fshift,*x,*f;
79 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
81 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
82 int vdwjidx0A,vdwjidx0B;
83 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
84 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
85 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
88 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
91 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
92 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
94 __m128i ifour = _mm_set1_epi32(4);
95 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
97 __m128d dummy_mask,cutoff_mask;
98 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
99 __m128d one = _mm_set1_pd(1.0);
100 __m128d two = _mm_set1_pd(2.0);
106 jindex = nlist->jindex;
108 shiftidx = nlist->shift;
110 shiftvec = fr->shift_vec[0];
111 fshift = fr->fshift[0];
112 facel = _mm_set1_pd(fr->epsfac);
113 charge = mdatoms->chargeA;
114 nvdwtype = fr->ntype;
116 vdwtype = mdatoms->typeA;
118 vftab = kernel_data->table_vdw->data;
119 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
121 /* Avoid stupid compiler warnings */
129 /* Start outer loop over neighborlists */
130 for(iidx=0; iidx<nri; iidx++)
132 /* Load shift vector for this list */
133 i_shift_offset = DIM*shiftidx[iidx];
135 /* Load limits for loop over neighbors */
136 j_index_start = jindex[iidx];
137 j_index_end = jindex[iidx+1];
139 /* Get outer coordinate index */
141 i_coord_offset = DIM*inr;
143 /* Load i particle coords and add shift vector */
144 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
146 fix0 = _mm_setzero_pd();
147 fiy0 = _mm_setzero_pd();
148 fiz0 = _mm_setzero_pd();
150 /* Load parameters for i particles */
151 iq0 = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
152 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
154 /* Reset potential sums */
155 velecsum = _mm_setzero_pd();
156 vvdwsum = _mm_setzero_pd();
158 /* Start inner kernel loop */
159 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
162 /* Get j neighbor index, and coordinate index */
165 j_coord_offsetA = DIM*jnrA;
166 j_coord_offsetB = DIM*jnrB;
168 /* load j atom coordinates */
169 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
172 /* Calculate displacement vector */
173 dx00 = _mm_sub_pd(ix0,jx0);
174 dy00 = _mm_sub_pd(iy0,jy0);
175 dz00 = _mm_sub_pd(iz0,jz0);
177 /* Calculate squared distance and things based on it */
178 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
180 rinv00 = gmx_mm_invsqrt_pd(rsq00);
182 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
184 /* Load parameters for j particles */
185 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
186 vdwjidx0A = 2*vdwtype[jnrA+0];
187 vdwjidx0B = 2*vdwtype[jnrB+0];
189 /**************************
190 * CALCULATE INTERACTIONS *
191 **************************/
193 r00 = _mm_mul_pd(rsq00,rinv00);
195 /* Compute parameters for interactions between i and j atoms */
196 qq00 = _mm_mul_pd(iq0,jq0);
197 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
198 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
200 /* Calculate table index by multiplying r with table scale and truncate to integer */
201 rt = _mm_mul_pd(r00,vftabscale);
202 vfitab = _mm_cvttpd_epi32(rt);
204 vfeps = _mm_frcz_pd(rt);
206 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
208 twovfeps = _mm_add_pd(vfeps,vfeps);
209 vfitab = _mm_slli_epi32(vfitab,3);
211 /* COULOMB ELECTROSTATICS */
212 velec = _mm_mul_pd(qq00,rinv00);
213 felec = _mm_mul_pd(velec,rinvsq00);
215 /* CUBIC SPLINE TABLE DISPERSION */
216 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
217 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
218 GMX_MM_TRANSPOSE2_PD(Y,F);
219 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
220 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
221 GMX_MM_TRANSPOSE2_PD(G,H);
222 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
223 VV = _mm_macc_pd(vfeps,Fp,Y);
224 vvdw6 = _mm_mul_pd(c6_00,VV);
225 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
226 fvdw6 = _mm_mul_pd(c6_00,FF);
228 /* CUBIC SPLINE TABLE REPULSION */
229 vfitab = _mm_add_epi32(vfitab,ifour);
230 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
231 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
232 GMX_MM_TRANSPOSE2_PD(Y,F);
233 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
234 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
235 GMX_MM_TRANSPOSE2_PD(G,H);
236 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
237 VV = _mm_macc_pd(vfeps,Fp,Y);
238 vvdw12 = _mm_mul_pd(c12_00,VV);
239 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
240 fvdw12 = _mm_mul_pd(c12_00,FF);
241 vvdw = _mm_add_pd(vvdw12,vvdw6);
242 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
244 /* Update potential sum for this i atom from the interaction with this j atom. */
245 velecsum = _mm_add_pd(velecsum,velec);
246 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
248 fscal = _mm_add_pd(felec,fvdw);
250 /* Update vectorial force */
251 fix0 = _mm_macc_pd(dx00,fscal,fix0);
252 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
253 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
255 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,
256 _mm_mul_pd(dx00,fscal),
257 _mm_mul_pd(dy00,fscal),
258 _mm_mul_pd(dz00,fscal));
260 /* Inner loop uses 66 flops */
267 j_coord_offsetA = DIM*jnrA;
269 /* load j atom coordinates */
270 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
273 /* Calculate displacement vector */
274 dx00 = _mm_sub_pd(ix0,jx0);
275 dy00 = _mm_sub_pd(iy0,jy0);
276 dz00 = _mm_sub_pd(iz0,jz0);
278 /* Calculate squared distance and things based on it */
279 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
281 rinv00 = gmx_mm_invsqrt_pd(rsq00);
283 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
285 /* Load parameters for j particles */
286 jq0 = _mm_load_sd(charge+jnrA+0);
287 vdwjidx0A = 2*vdwtype[jnrA+0];
289 /**************************
290 * CALCULATE INTERACTIONS *
291 **************************/
293 r00 = _mm_mul_pd(rsq00,rinv00);
295 /* Compute parameters for interactions between i and j atoms */
296 qq00 = _mm_mul_pd(iq0,jq0);
297 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
299 /* Calculate table index by multiplying r with table scale and truncate to integer */
300 rt = _mm_mul_pd(r00,vftabscale);
301 vfitab = _mm_cvttpd_epi32(rt);
303 vfeps = _mm_frcz_pd(rt);
305 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
307 twovfeps = _mm_add_pd(vfeps,vfeps);
308 vfitab = _mm_slli_epi32(vfitab,3);
310 /* COULOMB ELECTROSTATICS */
311 velec = _mm_mul_pd(qq00,rinv00);
312 felec = _mm_mul_pd(velec,rinvsq00);
314 /* CUBIC SPLINE TABLE DISPERSION */
315 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
316 F = _mm_setzero_pd();
317 GMX_MM_TRANSPOSE2_PD(Y,F);
318 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
319 H = _mm_setzero_pd();
320 GMX_MM_TRANSPOSE2_PD(G,H);
321 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
322 VV = _mm_macc_pd(vfeps,Fp,Y);
323 vvdw6 = _mm_mul_pd(c6_00,VV);
324 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
325 fvdw6 = _mm_mul_pd(c6_00,FF);
327 /* CUBIC SPLINE TABLE REPULSION */
328 vfitab = _mm_add_epi32(vfitab,ifour);
329 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
330 F = _mm_setzero_pd();
331 GMX_MM_TRANSPOSE2_PD(Y,F);
332 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
333 H = _mm_setzero_pd();
334 GMX_MM_TRANSPOSE2_PD(G,H);
335 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
336 VV = _mm_macc_pd(vfeps,Fp,Y);
337 vvdw12 = _mm_mul_pd(c12_00,VV);
338 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
339 fvdw12 = _mm_mul_pd(c12_00,FF);
340 vvdw = _mm_add_pd(vvdw12,vvdw6);
341 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
343 /* Update potential sum for this i atom from the interaction with this j atom. */
344 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
345 velecsum = _mm_add_pd(velecsum,velec);
346 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
347 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
349 fscal = _mm_add_pd(felec,fvdw);
351 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
353 /* Update vectorial force */
354 fix0 = _mm_macc_pd(dx00,fscal,fix0);
355 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
356 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
358 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,
359 _mm_mul_pd(dx00,fscal),
360 _mm_mul_pd(dy00,fscal),
361 _mm_mul_pd(dz00,fscal));
363 /* Inner loop uses 66 flops */
366 /* End of innermost loop */
368 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
369 f+i_coord_offset,fshift+i_shift_offset);
372 /* Update potential energies */
373 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
374 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
376 /* Increment number of inner iterations */
377 inneriter += j_index_end - j_index_start;
379 /* Outer loop uses 9 flops */
382 /* Increment number of outer iterations */
385 /* Update outer/inner flops */
387 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*66);
390 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwCSTab_GeomP1P1_F_avx_128_fma_double
391 * Electrostatics interaction: Coulomb
392 * VdW interaction: CubicSplineTable
393 * Geometry: Particle-Particle
394 * Calculate force/pot: Force
397 nb_kernel_ElecCoul_VdwCSTab_GeomP1P1_F_avx_128_fma_double
398 (t_nblist * gmx_restrict nlist,
399 rvec * gmx_restrict xx,
400 rvec * gmx_restrict ff,
401 t_forcerec * gmx_restrict fr,
402 t_mdatoms * gmx_restrict mdatoms,
403 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
404 t_nrnb * gmx_restrict nrnb)
406 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
407 * just 0 for non-waters.
408 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
409 * jnr indices corresponding to data put in the four positions in the SIMD register.
411 int i_shift_offset,i_coord_offset,outeriter,inneriter;
412 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
414 int j_coord_offsetA,j_coord_offsetB;
415 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
417 real *shiftvec,*fshift,*x,*f;
418 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
420 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
421 int vdwjidx0A,vdwjidx0B;
422 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
423 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
424 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
427 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
430 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
431 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
433 __m128i ifour = _mm_set1_epi32(4);
434 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
436 __m128d dummy_mask,cutoff_mask;
437 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
438 __m128d one = _mm_set1_pd(1.0);
439 __m128d two = _mm_set1_pd(2.0);
445 jindex = nlist->jindex;
447 shiftidx = nlist->shift;
449 shiftvec = fr->shift_vec[0];
450 fshift = fr->fshift[0];
451 facel = _mm_set1_pd(fr->epsfac);
452 charge = mdatoms->chargeA;
453 nvdwtype = fr->ntype;
455 vdwtype = mdatoms->typeA;
457 vftab = kernel_data->table_vdw->data;
458 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
460 /* Avoid stupid compiler warnings */
468 /* Start outer loop over neighborlists */
469 for(iidx=0; iidx<nri; iidx++)
471 /* Load shift vector for this list */
472 i_shift_offset = DIM*shiftidx[iidx];
474 /* Load limits for loop over neighbors */
475 j_index_start = jindex[iidx];
476 j_index_end = jindex[iidx+1];
478 /* Get outer coordinate index */
480 i_coord_offset = DIM*inr;
482 /* Load i particle coords and add shift vector */
483 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
485 fix0 = _mm_setzero_pd();
486 fiy0 = _mm_setzero_pd();
487 fiz0 = _mm_setzero_pd();
489 /* Load parameters for i particles */
490 iq0 = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
491 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
493 /* Start inner kernel loop */
494 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
497 /* Get j neighbor index, and coordinate index */
500 j_coord_offsetA = DIM*jnrA;
501 j_coord_offsetB = DIM*jnrB;
503 /* load j atom coordinates */
504 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
507 /* Calculate displacement vector */
508 dx00 = _mm_sub_pd(ix0,jx0);
509 dy00 = _mm_sub_pd(iy0,jy0);
510 dz00 = _mm_sub_pd(iz0,jz0);
512 /* Calculate squared distance and things based on it */
513 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
515 rinv00 = gmx_mm_invsqrt_pd(rsq00);
517 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
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(vfitab,3);
546 /* COULOMB ELECTROSTATICS */
547 velec = _mm_mul_pd(qq00,rinv00);
548 felec = _mm_mul_pd(velec,rinvsq00);
550 /* CUBIC SPLINE TABLE DISPERSION */
551 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
552 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
553 GMX_MM_TRANSPOSE2_PD(Y,F);
554 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
555 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
556 GMX_MM_TRANSPOSE2_PD(G,H);
557 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
558 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
559 fvdw6 = _mm_mul_pd(c6_00,FF);
561 /* CUBIC SPLINE TABLE REPULSION */
562 vfitab = _mm_add_epi32(vfitab,ifour);
563 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
564 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
565 GMX_MM_TRANSPOSE2_PD(Y,F);
566 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
567 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
568 GMX_MM_TRANSPOSE2_PD(G,H);
569 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
570 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
571 fvdw12 = _mm_mul_pd(c12_00,FF);
572 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
574 fscal = _mm_add_pd(felec,fvdw);
576 /* Update vectorial force */
577 fix0 = _mm_macc_pd(dx00,fscal,fix0);
578 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
579 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
581 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,
582 _mm_mul_pd(dx00,fscal),
583 _mm_mul_pd(dy00,fscal),
584 _mm_mul_pd(dz00,fscal));
586 /* Inner loop uses 57 flops */
593 j_coord_offsetA = DIM*jnrA;
595 /* load j atom coordinates */
596 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
599 /* Calculate displacement vector */
600 dx00 = _mm_sub_pd(ix0,jx0);
601 dy00 = _mm_sub_pd(iy0,jy0);
602 dz00 = _mm_sub_pd(iz0,jz0);
604 /* Calculate squared distance and things based on it */
605 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
607 rinv00 = gmx_mm_invsqrt_pd(rsq00);
609 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
611 /* Load parameters for j particles */
612 jq0 = _mm_load_sd(charge+jnrA+0);
613 vdwjidx0A = 2*vdwtype[jnrA+0];
615 /**************************
616 * CALCULATE INTERACTIONS *
617 **************************/
619 r00 = _mm_mul_pd(rsq00,rinv00);
621 /* Compute parameters for interactions between i and j atoms */
622 qq00 = _mm_mul_pd(iq0,jq0);
623 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
625 /* Calculate table index by multiplying r with table scale and truncate to integer */
626 rt = _mm_mul_pd(r00,vftabscale);
627 vfitab = _mm_cvttpd_epi32(rt);
629 vfeps = _mm_frcz_pd(rt);
631 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
633 twovfeps = _mm_add_pd(vfeps,vfeps);
634 vfitab = _mm_slli_epi32(vfitab,3);
636 /* COULOMB ELECTROSTATICS */
637 velec = _mm_mul_pd(qq00,rinv00);
638 felec = _mm_mul_pd(velec,rinvsq00);
640 /* CUBIC SPLINE TABLE DISPERSION */
641 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
642 F = _mm_setzero_pd();
643 GMX_MM_TRANSPOSE2_PD(Y,F);
644 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
645 H = _mm_setzero_pd();
646 GMX_MM_TRANSPOSE2_PD(G,H);
647 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
648 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
649 fvdw6 = _mm_mul_pd(c6_00,FF);
651 /* CUBIC SPLINE TABLE REPULSION */
652 vfitab = _mm_add_epi32(vfitab,ifour);
653 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
654 F = _mm_setzero_pd();
655 GMX_MM_TRANSPOSE2_PD(Y,F);
656 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
657 H = _mm_setzero_pd();
658 GMX_MM_TRANSPOSE2_PD(G,H);
659 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
660 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
661 fvdw12 = _mm_mul_pd(c12_00,FF);
662 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
664 fscal = _mm_add_pd(felec,fvdw);
666 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
668 /* Update vectorial force */
669 fix0 = _mm_macc_pd(dx00,fscal,fix0);
670 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
671 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
673 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,
674 _mm_mul_pd(dx00,fscal),
675 _mm_mul_pd(dy00,fscal),
676 _mm_mul_pd(dz00,fscal));
678 /* Inner loop uses 57 flops */
681 /* End of innermost loop */
683 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
684 f+i_coord_offset,fshift+i_shift_offset);
686 /* Increment number of inner iterations */
687 inneriter += j_index_end - j_index_start;
689 /* Outer loop uses 7 flops */
692 /* Increment number of outer iterations */
695 /* Update outer/inner flops */
697 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*57);