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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 "gromacs/legacyheaders/types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "gromacs/legacyheaders/nrnb.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_ElecEwSw_VdwLJSw_GeomP1P1_VF_avx_128_fma_double
52 * Electrostatics interaction: Ewald
53 * VdW interaction: LennardJones
54 * Geometry: Particle-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecEwSw_VdwLJSw_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 __m128d ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
96 __m128d rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
97 real rswitch_scalar,d_scalar;
98 __m128d dummy_mask,cutoff_mask;
99 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
100 __m128d one = _mm_set1_pd(1.0);
101 __m128d two = _mm_set1_pd(2.0);
107 jindex = nlist->jindex;
109 shiftidx = nlist->shift;
111 shiftvec = fr->shift_vec[0];
112 fshift = fr->fshift[0];
113 facel = _mm_set1_pd(fr->epsfac);
114 charge = mdatoms->chargeA;
115 nvdwtype = fr->ntype;
117 vdwtype = mdatoms->typeA;
119 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
120 ewtab = fr->ic->tabq_coul_FDV0;
121 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
122 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
124 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
125 rcutoff_scalar = fr->rcoulomb;
126 rcutoff = _mm_set1_pd(rcutoff_scalar);
127 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
129 rswitch_scalar = fr->rcoulomb_switch;
130 rswitch = _mm_set1_pd(rswitch_scalar);
131 /* Setup switch parameters */
132 d_scalar = rcutoff_scalar-rswitch_scalar;
133 d = _mm_set1_pd(d_scalar);
134 swV3 = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
135 swV4 = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
136 swV5 = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
137 swF2 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
138 swF3 = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
139 swF4 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
141 /* Avoid stupid compiler warnings */
149 /* Start outer loop over neighborlists */
150 for(iidx=0; iidx<nri; iidx++)
152 /* Load shift vector for this list */
153 i_shift_offset = DIM*shiftidx[iidx];
155 /* Load limits for loop over neighbors */
156 j_index_start = jindex[iidx];
157 j_index_end = jindex[iidx+1];
159 /* Get outer coordinate index */
161 i_coord_offset = DIM*inr;
163 /* Load i particle coords and add shift vector */
164 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
166 fix0 = _mm_setzero_pd();
167 fiy0 = _mm_setzero_pd();
168 fiz0 = _mm_setzero_pd();
170 /* Load parameters for i particles */
171 iq0 = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
172 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
174 /* Reset potential sums */
175 velecsum = _mm_setzero_pd();
176 vvdwsum = _mm_setzero_pd();
178 /* Start inner kernel loop */
179 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
182 /* Get j neighbor index, and coordinate index */
185 j_coord_offsetA = DIM*jnrA;
186 j_coord_offsetB = DIM*jnrB;
188 /* load j atom coordinates */
189 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
192 /* Calculate displacement vector */
193 dx00 = _mm_sub_pd(ix0,jx0);
194 dy00 = _mm_sub_pd(iy0,jy0);
195 dz00 = _mm_sub_pd(iz0,jz0);
197 /* Calculate squared distance and things based on it */
198 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
200 rinv00 = gmx_mm_invsqrt_pd(rsq00);
202 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
204 /* Load parameters for j particles */
205 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
206 vdwjidx0A = 2*vdwtype[jnrA+0];
207 vdwjidx0B = 2*vdwtype[jnrB+0];
209 /**************************
210 * CALCULATE INTERACTIONS *
211 **************************/
213 if (gmx_mm_any_lt(rsq00,rcutoff2))
216 r00 = _mm_mul_pd(rsq00,rinv00);
218 /* Compute parameters for interactions between i and j atoms */
219 qq00 = _mm_mul_pd(iq0,jq0);
220 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
221 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
223 /* EWALD ELECTROSTATICS */
225 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
226 ewrt = _mm_mul_pd(r00,ewtabscale);
227 ewitab = _mm_cvttpd_epi32(ewrt);
229 eweps = _mm_frcz_pd(ewrt);
231 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
233 twoeweps = _mm_add_pd(eweps,eweps);
234 ewitab = _mm_slli_epi32(ewitab,2);
235 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
236 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
237 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
238 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
239 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
240 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
241 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
242 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
243 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
244 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
246 /* LENNARD-JONES DISPERSION/REPULSION */
248 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
249 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
250 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
251 vvdw = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
252 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
254 d = _mm_sub_pd(r00,rswitch);
255 d = _mm_max_pd(d,_mm_setzero_pd());
256 d2 = _mm_mul_pd(d,d);
257 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
259 dsw = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
261 /* Evaluate switch function */
262 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
263 felec = _mm_msub_pd( felec,sw , _mm_mul_pd(rinv00,_mm_mul_pd(velec,dsw)) );
264 fvdw = _mm_msub_pd( fvdw,sw , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
265 velec = _mm_mul_pd(velec,sw);
266 vvdw = _mm_mul_pd(vvdw,sw);
267 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
269 /* Update potential sum for this i atom from the interaction with this j atom. */
270 velec = _mm_and_pd(velec,cutoff_mask);
271 velecsum = _mm_add_pd(velecsum,velec);
272 vvdw = _mm_and_pd(vvdw,cutoff_mask);
273 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
275 fscal = _mm_add_pd(felec,fvdw);
277 fscal = _mm_and_pd(fscal,cutoff_mask);
279 /* Update vectorial force */
280 fix0 = _mm_macc_pd(dx00,fscal,fix0);
281 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
282 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
284 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,
285 _mm_mul_pd(dx00,fscal),
286 _mm_mul_pd(dy00,fscal),
287 _mm_mul_pd(dz00,fscal));
291 /* Inner loop uses 86 flops */
298 j_coord_offsetA = DIM*jnrA;
300 /* load j atom coordinates */
301 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
304 /* Calculate displacement vector */
305 dx00 = _mm_sub_pd(ix0,jx0);
306 dy00 = _mm_sub_pd(iy0,jy0);
307 dz00 = _mm_sub_pd(iz0,jz0);
309 /* Calculate squared distance and things based on it */
310 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
312 rinv00 = gmx_mm_invsqrt_pd(rsq00);
314 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
316 /* Load parameters for j particles */
317 jq0 = _mm_load_sd(charge+jnrA+0);
318 vdwjidx0A = 2*vdwtype[jnrA+0];
320 /**************************
321 * CALCULATE INTERACTIONS *
322 **************************/
324 if (gmx_mm_any_lt(rsq00,rcutoff2))
327 r00 = _mm_mul_pd(rsq00,rinv00);
329 /* Compute parameters for interactions between i and j atoms */
330 qq00 = _mm_mul_pd(iq0,jq0);
331 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
333 /* EWALD ELECTROSTATICS */
335 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
336 ewrt = _mm_mul_pd(r00,ewtabscale);
337 ewitab = _mm_cvttpd_epi32(ewrt);
339 eweps = _mm_frcz_pd(ewrt);
341 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
343 twoeweps = _mm_add_pd(eweps,eweps);
344 ewitab = _mm_slli_epi32(ewitab,2);
345 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
346 ewtabD = _mm_setzero_pd();
347 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
348 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
349 ewtabFn = _mm_setzero_pd();
350 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
351 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
352 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
353 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
354 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
356 /* LENNARD-JONES DISPERSION/REPULSION */
358 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
359 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
360 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
361 vvdw = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
362 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
364 d = _mm_sub_pd(r00,rswitch);
365 d = _mm_max_pd(d,_mm_setzero_pd());
366 d2 = _mm_mul_pd(d,d);
367 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
369 dsw = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
371 /* Evaluate switch function */
372 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
373 felec = _mm_msub_pd( felec,sw , _mm_mul_pd(rinv00,_mm_mul_pd(velec,dsw)) );
374 fvdw = _mm_msub_pd( fvdw,sw , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
375 velec = _mm_mul_pd(velec,sw);
376 vvdw = _mm_mul_pd(vvdw,sw);
377 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
379 /* Update potential sum for this i atom from the interaction with this j atom. */
380 velec = _mm_and_pd(velec,cutoff_mask);
381 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
382 velecsum = _mm_add_pd(velecsum,velec);
383 vvdw = _mm_and_pd(vvdw,cutoff_mask);
384 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
385 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
387 fscal = _mm_add_pd(felec,fvdw);
389 fscal = _mm_and_pd(fscal,cutoff_mask);
391 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
393 /* Update vectorial force */
394 fix0 = _mm_macc_pd(dx00,fscal,fix0);
395 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
396 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
398 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,
399 _mm_mul_pd(dx00,fscal),
400 _mm_mul_pd(dy00,fscal),
401 _mm_mul_pd(dz00,fscal));
405 /* Inner loop uses 86 flops */
408 /* End of innermost loop */
410 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
411 f+i_coord_offset,fshift+i_shift_offset);
414 /* Update potential energies */
415 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
416 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
418 /* Increment number of inner iterations */
419 inneriter += j_index_end - j_index_start;
421 /* Outer loop uses 9 flops */
424 /* Increment number of outer iterations */
427 /* Update outer/inner flops */
429 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*86);
432 * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwLJSw_GeomP1P1_F_avx_128_fma_double
433 * Electrostatics interaction: Ewald
434 * VdW interaction: LennardJones
435 * Geometry: Particle-Particle
436 * Calculate force/pot: Force
439 nb_kernel_ElecEwSw_VdwLJSw_GeomP1P1_F_avx_128_fma_double
440 (t_nblist * gmx_restrict nlist,
441 rvec * gmx_restrict xx,
442 rvec * gmx_restrict ff,
443 t_forcerec * gmx_restrict fr,
444 t_mdatoms * gmx_restrict mdatoms,
445 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
446 t_nrnb * gmx_restrict nrnb)
448 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
449 * just 0 for non-waters.
450 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
451 * jnr indices corresponding to data put in the four positions in the SIMD register.
453 int i_shift_offset,i_coord_offset,outeriter,inneriter;
454 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
456 int j_coord_offsetA,j_coord_offsetB;
457 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
459 real *shiftvec,*fshift,*x,*f;
460 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
462 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
463 int vdwjidx0A,vdwjidx0B;
464 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
465 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
466 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
469 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
472 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
473 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
475 __m128d ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
477 __m128d rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
478 real rswitch_scalar,d_scalar;
479 __m128d dummy_mask,cutoff_mask;
480 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
481 __m128d one = _mm_set1_pd(1.0);
482 __m128d two = _mm_set1_pd(2.0);
488 jindex = nlist->jindex;
490 shiftidx = nlist->shift;
492 shiftvec = fr->shift_vec[0];
493 fshift = fr->fshift[0];
494 facel = _mm_set1_pd(fr->epsfac);
495 charge = mdatoms->chargeA;
496 nvdwtype = fr->ntype;
498 vdwtype = mdatoms->typeA;
500 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
501 ewtab = fr->ic->tabq_coul_FDV0;
502 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
503 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
505 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
506 rcutoff_scalar = fr->rcoulomb;
507 rcutoff = _mm_set1_pd(rcutoff_scalar);
508 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
510 rswitch_scalar = fr->rcoulomb_switch;
511 rswitch = _mm_set1_pd(rswitch_scalar);
512 /* Setup switch parameters */
513 d_scalar = rcutoff_scalar-rswitch_scalar;
514 d = _mm_set1_pd(d_scalar);
515 swV3 = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
516 swV4 = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
517 swV5 = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
518 swF2 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
519 swF3 = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
520 swF4 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
522 /* Avoid stupid compiler warnings */
530 /* Start outer loop over neighborlists */
531 for(iidx=0; iidx<nri; iidx++)
533 /* Load shift vector for this list */
534 i_shift_offset = DIM*shiftidx[iidx];
536 /* Load limits for loop over neighbors */
537 j_index_start = jindex[iidx];
538 j_index_end = jindex[iidx+1];
540 /* Get outer coordinate index */
542 i_coord_offset = DIM*inr;
544 /* Load i particle coords and add shift vector */
545 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
547 fix0 = _mm_setzero_pd();
548 fiy0 = _mm_setzero_pd();
549 fiz0 = _mm_setzero_pd();
551 /* Load parameters for i particles */
552 iq0 = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
553 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
555 /* Start inner kernel loop */
556 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
559 /* Get j neighbor index, and coordinate index */
562 j_coord_offsetA = DIM*jnrA;
563 j_coord_offsetB = DIM*jnrB;
565 /* load j atom coordinates */
566 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
569 /* Calculate displacement vector */
570 dx00 = _mm_sub_pd(ix0,jx0);
571 dy00 = _mm_sub_pd(iy0,jy0);
572 dz00 = _mm_sub_pd(iz0,jz0);
574 /* Calculate squared distance and things based on it */
575 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
577 rinv00 = gmx_mm_invsqrt_pd(rsq00);
579 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
581 /* Load parameters for j particles */
582 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
583 vdwjidx0A = 2*vdwtype[jnrA+0];
584 vdwjidx0B = 2*vdwtype[jnrB+0];
586 /**************************
587 * CALCULATE INTERACTIONS *
588 **************************/
590 if (gmx_mm_any_lt(rsq00,rcutoff2))
593 r00 = _mm_mul_pd(rsq00,rinv00);
595 /* Compute parameters for interactions between i and j atoms */
596 qq00 = _mm_mul_pd(iq0,jq0);
597 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
598 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
600 /* EWALD ELECTROSTATICS */
602 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
603 ewrt = _mm_mul_pd(r00,ewtabscale);
604 ewitab = _mm_cvttpd_epi32(ewrt);
606 eweps = _mm_frcz_pd(ewrt);
608 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
610 twoeweps = _mm_add_pd(eweps,eweps);
611 ewitab = _mm_slli_epi32(ewitab,2);
612 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
613 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
614 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
615 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
616 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
617 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
618 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
619 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
620 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
621 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
623 /* LENNARD-JONES DISPERSION/REPULSION */
625 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
626 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
627 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
628 vvdw = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
629 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
631 d = _mm_sub_pd(r00,rswitch);
632 d = _mm_max_pd(d,_mm_setzero_pd());
633 d2 = _mm_mul_pd(d,d);
634 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
636 dsw = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
638 /* Evaluate switch function */
639 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
640 felec = _mm_msub_pd( felec,sw , _mm_mul_pd(rinv00,_mm_mul_pd(velec,dsw)) );
641 fvdw = _mm_msub_pd( fvdw,sw , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
642 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
644 fscal = _mm_add_pd(felec,fvdw);
646 fscal = _mm_and_pd(fscal,cutoff_mask);
648 /* Update vectorial force */
649 fix0 = _mm_macc_pd(dx00,fscal,fix0);
650 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
651 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
653 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,
654 _mm_mul_pd(dx00,fscal),
655 _mm_mul_pd(dy00,fscal),
656 _mm_mul_pd(dz00,fscal));
660 /* Inner loop uses 80 flops */
667 j_coord_offsetA = DIM*jnrA;
669 /* load j atom coordinates */
670 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
673 /* Calculate displacement vector */
674 dx00 = _mm_sub_pd(ix0,jx0);
675 dy00 = _mm_sub_pd(iy0,jy0);
676 dz00 = _mm_sub_pd(iz0,jz0);
678 /* Calculate squared distance and things based on it */
679 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
681 rinv00 = gmx_mm_invsqrt_pd(rsq00);
683 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
685 /* Load parameters for j particles */
686 jq0 = _mm_load_sd(charge+jnrA+0);
687 vdwjidx0A = 2*vdwtype[jnrA+0];
689 /**************************
690 * CALCULATE INTERACTIONS *
691 **************************/
693 if (gmx_mm_any_lt(rsq00,rcutoff2))
696 r00 = _mm_mul_pd(rsq00,rinv00);
698 /* Compute parameters for interactions between i and j atoms */
699 qq00 = _mm_mul_pd(iq0,jq0);
700 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
702 /* EWALD ELECTROSTATICS */
704 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
705 ewrt = _mm_mul_pd(r00,ewtabscale);
706 ewitab = _mm_cvttpd_epi32(ewrt);
708 eweps = _mm_frcz_pd(ewrt);
710 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
712 twoeweps = _mm_add_pd(eweps,eweps);
713 ewitab = _mm_slli_epi32(ewitab,2);
714 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
715 ewtabD = _mm_setzero_pd();
716 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
717 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
718 ewtabFn = _mm_setzero_pd();
719 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
720 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
721 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
722 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
723 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
725 /* LENNARD-JONES DISPERSION/REPULSION */
727 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
728 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
729 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
730 vvdw = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
731 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
733 d = _mm_sub_pd(r00,rswitch);
734 d = _mm_max_pd(d,_mm_setzero_pd());
735 d2 = _mm_mul_pd(d,d);
736 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
738 dsw = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
740 /* Evaluate switch function */
741 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
742 felec = _mm_msub_pd( felec,sw , _mm_mul_pd(rinv00,_mm_mul_pd(velec,dsw)) );
743 fvdw = _mm_msub_pd( fvdw,sw , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
744 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
746 fscal = _mm_add_pd(felec,fvdw);
748 fscal = _mm_and_pd(fscal,cutoff_mask);
750 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
752 /* Update vectorial force */
753 fix0 = _mm_macc_pd(dx00,fscal,fix0);
754 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
755 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
757 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,
758 _mm_mul_pd(dx00,fscal),
759 _mm_mul_pd(dy00,fscal),
760 _mm_mul_pd(dz00,fscal));
764 /* Inner loop uses 80 flops */
767 /* End of innermost loop */
769 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
770 f+i_coord_offset,fshift+i_shift_offset);
772 /* Increment number of inner iterations */
773 inneriter += j_index_end - j_index_start;
775 /* Outer loop uses 7 flops */
778 /* Increment number of outer iterations */
781 /* Update outer/inner flops */
783 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*80);