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36 * Note: this file was generated by the GROMACS sse4_1_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
49 #include "gromacs/simd/math_x86_sse4_1_double.h"
50 #include "kernelutil_x86_sse4_1_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJEwSh_GeomP1P1_VF_sse4_1_double
54 * Electrostatics interaction: Ewald
55 * VdW interaction: LJEwald
56 * Geometry: Particle-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecEwSh_VdwLJEwSh_GeomP1P1_VF_sse4_1_double
61 (t_nblist * gmx_restrict nlist,
62 rvec * gmx_restrict xx,
63 rvec * gmx_restrict ff,
64 t_forcerec * gmx_restrict fr,
65 t_mdatoms * gmx_restrict mdatoms,
66 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
67 t_nrnb * gmx_restrict nrnb)
69 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
70 * just 0 for non-waters.
71 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
72 * jnr indices corresponding to data put in the four positions in the SIMD register.
74 int i_shift_offset,i_coord_offset,outeriter,inneriter;
75 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
77 int j_coord_offsetA,j_coord_offsetB;
78 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
80 real *shiftvec,*fshift,*x,*f;
81 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
83 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
84 int vdwjidx0A,vdwjidx0B;
85 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
86 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
87 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
90 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
93 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
94 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
96 __m128d ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
98 __m128d one_half = _mm_set1_pd(0.5);
99 __m128d minus_one = _mm_set1_pd(-1.0);
101 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
103 __m128d dummy_mask,cutoff_mask;
104 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
105 __m128d one = _mm_set1_pd(1.0);
106 __m128d two = _mm_set1_pd(2.0);
112 jindex = nlist->jindex;
114 shiftidx = nlist->shift;
116 shiftvec = fr->shift_vec[0];
117 fshift = fr->fshift[0];
118 facel = _mm_set1_pd(fr->epsfac);
119 charge = mdatoms->chargeA;
120 nvdwtype = fr->ntype;
122 vdwtype = mdatoms->typeA;
123 vdwgridparam = fr->ljpme_c6grid;
124 sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
125 ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
126 ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
128 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
129 ewtab = fr->ic->tabq_coul_FDV0;
130 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
131 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
133 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
134 rcutoff_scalar = fr->rcoulomb;
135 rcutoff = _mm_set1_pd(rcutoff_scalar);
136 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
138 sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
139 rvdw = _mm_set1_pd(fr->rvdw);
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);
222 c6grid_00 = gmx_mm_load_2real_swizzle_pd(vdwgridparam+vdwioffset0+vdwjidx0A,
223 vdwgridparam+vdwioffset0+vdwjidx0B);
225 /* EWALD ELECTROSTATICS */
227 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
228 ewrt = _mm_mul_pd(r00,ewtabscale);
229 ewitab = _mm_cvttpd_epi32(ewrt);
230 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
231 ewitab = _mm_slli_epi32(ewitab,2);
232 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
233 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
234 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
235 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
236 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
237 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
238 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
239 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
240 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_sub_pd(rinv00,sh_ewald),velec));
241 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
243 /* Analytical LJ-PME */
244 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
245 ewcljrsq = _mm_mul_pd(ewclj2,rsq00);
246 ewclj6 = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
247 exponent = gmx_simd_exp_d(ewcljrsq);
248 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
249 poly = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
250 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
251 vvdw6 = _mm_mul_pd(_mm_sub_pd(c6_00,_mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly))),rinvsix);
252 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
253 vvdw = _mm_sub_pd(_mm_mul_pd( _mm_sub_pd(vvdw12 , _mm_mul_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6))),one_twelfth),
254 _mm_mul_pd( _mm_sub_pd(vvdw6,_mm_add_pd(_mm_mul_pd(c6_00,sh_vdw_invrcut6),_mm_mul_pd(c6grid_00,sh_lj_ewald))),one_sixth));
255 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
256 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,_mm_sub_pd(vvdw6,_mm_mul_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6)))),rinvsq00);
258 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
260 /* Update potential sum for this i atom from the interaction with this j atom. */
261 velec = _mm_and_pd(velec,cutoff_mask);
262 velecsum = _mm_add_pd(velecsum,velec);
263 vvdw = _mm_and_pd(vvdw,cutoff_mask);
264 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
266 fscal = _mm_add_pd(felec,fvdw);
268 fscal = _mm_and_pd(fscal,cutoff_mask);
270 /* Calculate temporary vectorial force */
271 tx = _mm_mul_pd(fscal,dx00);
272 ty = _mm_mul_pd(fscal,dy00);
273 tz = _mm_mul_pd(fscal,dz00);
275 /* Update vectorial force */
276 fix0 = _mm_add_pd(fix0,tx);
277 fiy0 = _mm_add_pd(fiy0,ty);
278 fiz0 = _mm_add_pd(fiz0,tz);
280 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
284 /* Inner loop uses 81 flops */
291 j_coord_offsetA = DIM*jnrA;
293 /* load j atom coordinates */
294 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
297 /* Calculate displacement vector */
298 dx00 = _mm_sub_pd(ix0,jx0);
299 dy00 = _mm_sub_pd(iy0,jy0);
300 dz00 = _mm_sub_pd(iz0,jz0);
302 /* Calculate squared distance and things based on it */
303 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
305 rinv00 = gmx_mm_invsqrt_pd(rsq00);
307 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
309 /* Load parameters for j particles */
310 jq0 = _mm_load_sd(charge+jnrA+0);
311 vdwjidx0A = 2*vdwtype[jnrA+0];
313 /**************************
314 * CALCULATE INTERACTIONS *
315 **************************/
317 if (gmx_mm_any_lt(rsq00,rcutoff2))
320 r00 = _mm_mul_pd(rsq00,rinv00);
322 /* Compute parameters for interactions between i and j atoms */
323 qq00 = _mm_mul_pd(iq0,jq0);
324 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
326 c6grid_00 = gmx_mm_load_1real_pd(vdwgridparam+vdwioffset0+vdwjidx0A);
328 /* EWALD ELECTROSTATICS */
330 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
331 ewrt = _mm_mul_pd(r00,ewtabscale);
332 ewitab = _mm_cvttpd_epi32(ewrt);
333 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
334 ewitab = _mm_slli_epi32(ewitab,2);
335 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
336 ewtabD = _mm_setzero_pd();
337 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
338 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
339 ewtabFn = _mm_setzero_pd();
340 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
341 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
342 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
343 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_sub_pd(rinv00,sh_ewald),velec));
344 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
346 /* Analytical LJ-PME */
347 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
348 ewcljrsq = _mm_mul_pd(ewclj2,rsq00);
349 ewclj6 = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
350 exponent = gmx_simd_exp_d(ewcljrsq);
351 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
352 poly = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
353 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
354 vvdw6 = _mm_mul_pd(_mm_sub_pd(c6_00,_mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly))),rinvsix);
355 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
356 vvdw = _mm_sub_pd(_mm_mul_pd( _mm_sub_pd(vvdw12 , _mm_mul_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6))),one_twelfth),
357 _mm_mul_pd( _mm_sub_pd(vvdw6,_mm_add_pd(_mm_mul_pd(c6_00,sh_vdw_invrcut6),_mm_mul_pd(c6grid_00,sh_lj_ewald))),one_sixth));
358 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
359 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,_mm_sub_pd(vvdw6,_mm_mul_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6)))),rinvsq00);
361 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
363 /* Update potential sum for this i atom from the interaction with this j atom. */
364 velec = _mm_and_pd(velec,cutoff_mask);
365 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
366 velecsum = _mm_add_pd(velecsum,velec);
367 vvdw = _mm_and_pd(vvdw,cutoff_mask);
368 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
369 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
371 fscal = _mm_add_pd(felec,fvdw);
373 fscal = _mm_and_pd(fscal,cutoff_mask);
375 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
377 /* Calculate temporary vectorial force */
378 tx = _mm_mul_pd(fscal,dx00);
379 ty = _mm_mul_pd(fscal,dy00);
380 tz = _mm_mul_pd(fscal,dz00);
382 /* Update vectorial force */
383 fix0 = _mm_add_pd(fix0,tx);
384 fiy0 = _mm_add_pd(fiy0,ty);
385 fiz0 = _mm_add_pd(fiz0,tz);
387 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
391 /* Inner loop uses 81 flops */
394 /* End of innermost loop */
396 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
397 f+i_coord_offset,fshift+i_shift_offset);
400 /* Update potential energies */
401 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
402 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
404 /* Increment number of inner iterations */
405 inneriter += j_index_end - j_index_start;
407 /* Outer loop uses 9 flops */
410 /* Increment number of outer iterations */
413 /* Update outer/inner flops */
415 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*81);
418 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJEwSh_GeomP1P1_F_sse4_1_double
419 * Electrostatics interaction: Ewald
420 * VdW interaction: LJEwald
421 * Geometry: Particle-Particle
422 * Calculate force/pot: Force
425 nb_kernel_ElecEwSh_VdwLJEwSh_GeomP1P1_F_sse4_1_double
426 (t_nblist * gmx_restrict nlist,
427 rvec * gmx_restrict xx,
428 rvec * gmx_restrict ff,
429 t_forcerec * gmx_restrict fr,
430 t_mdatoms * gmx_restrict mdatoms,
431 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
432 t_nrnb * gmx_restrict nrnb)
434 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
435 * just 0 for non-waters.
436 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
437 * jnr indices corresponding to data put in the four positions in the SIMD register.
439 int i_shift_offset,i_coord_offset,outeriter,inneriter;
440 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
442 int j_coord_offsetA,j_coord_offsetB;
443 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
445 real *shiftvec,*fshift,*x,*f;
446 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
448 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
449 int vdwjidx0A,vdwjidx0B;
450 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
451 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
452 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
455 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
458 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
459 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
461 __m128d ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
463 __m128d one_half = _mm_set1_pd(0.5);
464 __m128d minus_one = _mm_set1_pd(-1.0);
466 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
468 __m128d dummy_mask,cutoff_mask;
469 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
470 __m128d one = _mm_set1_pd(1.0);
471 __m128d two = _mm_set1_pd(2.0);
477 jindex = nlist->jindex;
479 shiftidx = nlist->shift;
481 shiftvec = fr->shift_vec[0];
482 fshift = fr->fshift[0];
483 facel = _mm_set1_pd(fr->epsfac);
484 charge = mdatoms->chargeA;
485 nvdwtype = fr->ntype;
487 vdwtype = mdatoms->typeA;
488 vdwgridparam = fr->ljpme_c6grid;
489 sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
490 ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
491 ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
493 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
494 ewtab = fr->ic->tabq_coul_F;
495 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
496 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
498 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
499 rcutoff_scalar = fr->rcoulomb;
500 rcutoff = _mm_set1_pd(rcutoff_scalar);
501 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
503 sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
504 rvdw = _mm_set1_pd(fr->rvdw);
506 /* Avoid stupid compiler warnings */
514 /* Start outer loop over neighborlists */
515 for(iidx=0; iidx<nri; iidx++)
517 /* Load shift vector for this list */
518 i_shift_offset = DIM*shiftidx[iidx];
520 /* Load limits for loop over neighbors */
521 j_index_start = jindex[iidx];
522 j_index_end = jindex[iidx+1];
524 /* Get outer coordinate index */
526 i_coord_offset = DIM*inr;
528 /* Load i particle coords and add shift vector */
529 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
531 fix0 = _mm_setzero_pd();
532 fiy0 = _mm_setzero_pd();
533 fiz0 = _mm_setzero_pd();
535 /* Load parameters for i particles */
536 iq0 = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
537 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
539 /* Start inner kernel loop */
540 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
543 /* Get j neighbor index, and coordinate index */
546 j_coord_offsetA = DIM*jnrA;
547 j_coord_offsetB = DIM*jnrB;
549 /* load j atom coordinates */
550 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
553 /* Calculate displacement vector */
554 dx00 = _mm_sub_pd(ix0,jx0);
555 dy00 = _mm_sub_pd(iy0,jy0);
556 dz00 = _mm_sub_pd(iz0,jz0);
558 /* Calculate squared distance and things based on it */
559 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
561 rinv00 = gmx_mm_invsqrt_pd(rsq00);
563 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
565 /* Load parameters for j particles */
566 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
567 vdwjidx0A = 2*vdwtype[jnrA+0];
568 vdwjidx0B = 2*vdwtype[jnrB+0];
570 /**************************
571 * CALCULATE INTERACTIONS *
572 **************************/
574 if (gmx_mm_any_lt(rsq00,rcutoff2))
577 r00 = _mm_mul_pd(rsq00,rinv00);
579 /* Compute parameters for interactions between i and j atoms */
580 qq00 = _mm_mul_pd(iq0,jq0);
581 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
582 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
583 c6grid_00 = gmx_mm_load_2real_swizzle_pd(vdwgridparam+vdwioffset0+vdwjidx0A,
584 vdwgridparam+vdwioffset0+vdwjidx0B);
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);
591 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
592 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
594 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
595 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
597 /* Analytical LJ-PME */
598 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
599 ewcljrsq = _mm_mul_pd(ewclj2,rsq00);
600 ewclj6 = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
601 exponent = gmx_simd_exp_d(ewcljrsq);
602 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
603 poly = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
604 /* f6A = 6 * C6grid * (1 - poly) */
605 f6A = _mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly));
606 /* f6B = C6grid * exponent * beta^6 */
607 f6B = _mm_mul_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6));
608 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
609 fvdw = _mm_mul_pd(_mm_add_pd(_mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),_mm_sub_pd(c6_00,f6A)),rinvsix),f6B),rinvsq00);
611 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
613 fscal = _mm_add_pd(felec,fvdw);
615 fscal = _mm_and_pd(fscal,cutoff_mask);
617 /* Calculate temporary vectorial force */
618 tx = _mm_mul_pd(fscal,dx00);
619 ty = _mm_mul_pd(fscal,dy00);
620 tz = _mm_mul_pd(fscal,dz00);
622 /* Update vectorial force */
623 fix0 = _mm_add_pd(fix0,tx);
624 fiy0 = _mm_add_pd(fiy0,ty);
625 fiz0 = _mm_add_pd(fiz0,tz);
627 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
631 /* Inner loop uses 62 flops */
638 j_coord_offsetA = DIM*jnrA;
640 /* load j atom coordinates */
641 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
644 /* Calculate displacement vector */
645 dx00 = _mm_sub_pd(ix0,jx0);
646 dy00 = _mm_sub_pd(iy0,jy0);
647 dz00 = _mm_sub_pd(iz0,jz0);
649 /* Calculate squared distance and things based on it */
650 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
652 rinv00 = gmx_mm_invsqrt_pd(rsq00);
654 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
656 /* Load parameters for j particles */
657 jq0 = _mm_load_sd(charge+jnrA+0);
658 vdwjidx0A = 2*vdwtype[jnrA+0];
660 /**************************
661 * CALCULATE INTERACTIONS *
662 **************************/
664 if (gmx_mm_any_lt(rsq00,rcutoff2))
667 r00 = _mm_mul_pd(rsq00,rinv00);
669 /* Compute parameters for interactions between i and j atoms */
670 qq00 = _mm_mul_pd(iq0,jq0);
671 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
673 c6grid_00 = gmx_mm_load_1real_pd(vdwgridparam+vdwioffset0+vdwjidx0A);
675 /* EWALD ELECTROSTATICS */
677 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
678 ewrt = _mm_mul_pd(r00,ewtabscale);
679 ewitab = _mm_cvttpd_epi32(ewrt);
680 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
681 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
682 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
683 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
685 /* Analytical LJ-PME */
686 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
687 ewcljrsq = _mm_mul_pd(ewclj2,rsq00);
688 ewclj6 = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
689 exponent = gmx_simd_exp_d(ewcljrsq);
690 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
691 poly = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
692 /* f6A = 6 * C6grid * (1 - poly) */
693 f6A = _mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly));
694 /* f6B = C6grid * exponent * beta^6 */
695 f6B = _mm_mul_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6));
696 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
697 fvdw = _mm_mul_pd(_mm_add_pd(_mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),_mm_sub_pd(c6_00,f6A)),rinvsix),f6B),rinvsq00);
699 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
701 fscal = _mm_add_pd(felec,fvdw);
703 fscal = _mm_and_pd(fscal,cutoff_mask);
705 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
707 /* Calculate temporary vectorial force */
708 tx = _mm_mul_pd(fscal,dx00);
709 ty = _mm_mul_pd(fscal,dy00);
710 tz = _mm_mul_pd(fscal,dz00);
712 /* Update vectorial force */
713 fix0 = _mm_add_pd(fix0,tx);
714 fiy0 = _mm_add_pd(fiy0,ty);
715 fiz0 = _mm_add_pd(fiz0,tz);
717 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
721 /* Inner loop uses 62 flops */
724 /* End of innermost loop */
726 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
727 f+i_coord_offset,fshift+i_shift_offset);
729 /* Increment number of inner iterations */
730 inneriter += j_index_end - j_index_start;
732 /* Outer loop uses 7 flops */
735 /* Increment number of outer iterations */
738 /* Update outer/inner flops */
740 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*62);