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36 * Note: this file was generated by the GROMACS avx_128_fma_single 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_single.h"
48 #include "kernelutil_x86_avx_128_fma_single.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJEw_GeomP1P1_VF_avx_128_fma_single
52 * Electrostatics interaction: Ewald
53 * VdW interaction: LJEwald
54 * Geometry: Particle-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecEw_VdwLJEw_GeomP1P1_VF_avx_128_fma_single
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,C,D refer to j loop unrolling done with AVX_128, e.g. for the four 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;
74 int jnrA,jnrB,jnrC,jnrD;
75 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
76 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
77 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
79 real *shiftvec,*fshift,*x,*f;
80 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
82 __m128 fscal,rcutoff,rcutoff2,jidxall;
84 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
85 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
86 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
87 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
88 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
91 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
94 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
95 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
98 __m128 ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
99 __m128 one_half = _mm_set1_ps(0.5);
100 __m128 minus_one = _mm_set1_ps(-1.0);
102 __m128 ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
103 __m128 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
105 __m128 dummy_mask,cutoff_mask;
106 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
107 __m128 one = _mm_set1_ps(1.0);
108 __m128 two = _mm_set1_ps(2.0);
114 jindex = nlist->jindex;
116 shiftidx = nlist->shift;
118 shiftvec = fr->shift_vec[0];
119 fshift = fr->fshift[0];
120 facel = _mm_set1_ps(fr->epsfac);
121 charge = mdatoms->chargeA;
122 nvdwtype = fr->ntype;
124 vdwtype = mdatoms->typeA;
125 vdwgridparam = fr->ljpme_c6grid;
126 sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
127 ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
128 ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
130 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
131 beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
132 beta2 = _mm_mul_ps(beta,beta);
133 beta3 = _mm_mul_ps(beta,beta2);
134 ewtab = fr->ic->tabq_coul_FDV0;
135 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
136 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
138 /* Avoid stupid compiler warnings */
139 jnrA = jnrB = jnrC = jnrD = 0;
148 for(iidx=0;iidx<4*DIM;iidx++)
153 /* Start outer loop over neighborlists */
154 for(iidx=0; iidx<nri; iidx++)
156 /* Load shift vector for this list */
157 i_shift_offset = DIM*shiftidx[iidx];
159 /* Load limits for loop over neighbors */
160 j_index_start = jindex[iidx];
161 j_index_end = jindex[iidx+1];
163 /* Get outer coordinate index */
165 i_coord_offset = DIM*inr;
167 /* Load i particle coords and add shift vector */
168 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
170 fix0 = _mm_setzero_ps();
171 fiy0 = _mm_setzero_ps();
172 fiz0 = _mm_setzero_ps();
174 /* Load parameters for i particles */
175 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
176 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
178 /* Reset potential sums */
179 velecsum = _mm_setzero_ps();
180 vvdwsum = _mm_setzero_ps();
182 /* Start inner kernel loop */
183 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
186 /* Get j neighbor index, and coordinate index */
191 j_coord_offsetA = DIM*jnrA;
192 j_coord_offsetB = DIM*jnrB;
193 j_coord_offsetC = DIM*jnrC;
194 j_coord_offsetD = DIM*jnrD;
196 /* load j atom coordinates */
197 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
198 x+j_coord_offsetC,x+j_coord_offsetD,
201 /* Calculate displacement vector */
202 dx00 = _mm_sub_ps(ix0,jx0);
203 dy00 = _mm_sub_ps(iy0,jy0);
204 dz00 = _mm_sub_ps(iz0,jz0);
206 /* Calculate squared distance and things based on it */
207 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
209 rinv00 = gmx_mm_invsqrt_ps(rsq00);
211 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
213 /* Load parameters for j particles */
214 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
215 charge+jnrC+0,charge+jnrD+0);
216 vdwjidx0A = 2*vdwtype[jnrA+0];
217 vdwjidx0B = 2*vdwtype[jnrB+0];
218 vdwjidx0C = 2*vdwtype[jnrC+0];
219 vdwjidx0D = 2*vdwtype[jnrD+0];
221 /**************************
222 * CALCULATE INTERACTIONS *
223 **************************/
225 r00 = _mm_mul_ps(rsq00,rinv00);
227 /* Compute parameters for interactions between i and j atoms */
228 qq00 = _mm_mul_ps(iq0,jq0);
229 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
230 vdwparam+vdwioffset0+vdwjidx0B,
231 vdwparam+vdwioffset0+vdwjidx0C,
232 vdwparam+vdwioffset0+vdwjidx0D,
235 c6grid_00 = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A,
236 vdwgridparam+vdwioffset0+vdwjidx0B,
237 vdwgridparam+vdwioffset0+vdwjidx0C,
238 vdwgridparam+vdwioffset0+vdwjidx0D);
240 /* EWALD ELECTROSTATICS */
242 /* Analytical PME correction */
243 zeta2 = _mm_mul_ps(beta2,rsq00);
244 rinv3 = _mm_mul_ps(rinvsq00,rinv00);
245 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
246 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
247 felec = _mm_mul_ps(qq00,felec);
248 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
249 velec = _mm_nmacc_ps(pmecorrV,beta,rinv00);
250 velec = _mm_mul_ps(qq00,velec);
252 /* Analytical LJ-PME */
253 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
254 ewcljrsq = _mm_mul_ps(ewclj2,rsq00);
255 ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
256 exponent = gmx_simd_exp_r(ewcljrsq);
257 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
258 poly = _mm_mul_ps(exponent,_mm_macc_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half,_mm_sub_ps(one,ewcljrsq)));
259 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
260 vvdw6 = _mm_mul_ps(_mm_macc_ps(-c6grid_00,_mm_sub_ps(one,poly),c6_00),rinvsix);
261 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
262 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
263 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
264 fvdw = _mm_mul_ps(_mm_add_ps(vvdw12,_mm_msub_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6),vvdw6)),rinvsq00);
266 /* Update potential sum for this i atom from the interaction with this j atom. */
267 velecsum = _mm_add_ps(velecsum,velec);
268 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
270 fscal = _mm_add_ps(felec,fvdw);
272 /* Update vectorial force */
273 fix0 = _mm_macc_ps(dx00,fscal,fix0);
274 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
275 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
277 fjptrA = f+j_coord_offsetA;
278 fjptrB = f+j_coord_offsetB;
279 fjptrC = f+j_coord_offsetC;
280 fjptrD = f+j_coord_offsetD;
281 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
282 _mm_mul_ps(dx00,fscal),
283 _mm_mul_ps(dy00,fscal),
284 _mm_mul_ps(dz00,fscal));
286 /* Inner loop uses 53 flops */
292 /* Get j neighbor index, and coordinate index */
293 jnrlistA = jjnr[jidx];
294 jnrlistB = jjnr[jidx+1];
295 jnrlistC = jjnr[jidx+2];
296 jnrlistD = jjnr[jidx+3];
297 /* Sign of each element will be negative for non-real atoms.
298 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
299 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
301 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
302 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
303 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
304 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
305 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
306 j_coord_offsetA = DIM*jnrA;
307 j_coord_offsetB = DIM*jnrB;
308 j_coord_offsetC = DIM*jnrC;
309 j_coord_offsetD = DIM*jnrD;
311 /* load j atom coordinates */
312 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
313 x+j_coord_offsetC,x+j_coord_offsetD,
316 /* Calculate displacement vector */
317 dx00 = _mm_sub_ps(ix0,jx0);
318 dy00 = _mm_sub_ps(iy0,jy0);
319 dz00 = _mm_sub_ps(iz0,jz0);
321 /* Calculate squared distance and things based on it */
322 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
324 rinv00 = gmx_mm_invsqrt_ps(rsq00);
326 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
328 /* Load parameters for j particles */
329 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
330 charge+jnrC+0,charge+jnrD+0);
331 vdwjidx0A = 2*vdwtype[jnrA+0];
332 vdwjidx0B = 2*vdwtype[jnrB+0];
333 vdwjidx0C = 2*vdwtype[jnrC+0];
334 vdwjidx0D = 2*vdwtype[jnrD+0];
336 /**************************
337 * CALCULATE INTERACTIONS *
338 **************************/
340 r00 = _mm_mul_ps(rsq00,rinv00);
341 r00 = _mm_andnot_ps(dummy_mask,r00);
343 /* Compute parameters for interactions between i and j atoms */
344 qq00 = _mm_mul_ps(iq0,jq0);
345 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
346 vdwparam+vdwioffset0+vdwjidx0B,
347 vdwparam+vdwioffset0+vdwjidx0C,
348 vdwparam+vdwioffset0+vdwjidx0D,
351 c6grid_00 = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A,
352 vdwgridparam+vdwioffset0+vdwjidx0B,
353 vdwgridparam+vdwioffset0+vdwjidx0C,
354 vdwgridparam+vdwioffset0+vdwjidx0D);
356 /* EWALD ELECTROSTATICS */
358 /* Analytical PME correction */
359 zeta2 = _mm_mul_ps(beta2,rsq00);
360 rinv3 = _mm_mul_ps(rinvsq00,rinv00);
361 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
362 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
363 felec = _mm_mul_ps(qq00,felec);
364 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
365 velec = _mm_nmacc_ps(pmecorrV,beta,rinv00);
366 velec = _mm_mul_ps(qq00,velec);
368 /* Analytical LJ-PME */
369 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
370 ewcljrsq = _mm_mul_ps(ewclj2,rsq00);
371 ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
372 exponent = gmx_simd_exp_r(ewcljrsq);
373 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
374 poly = _mm_mul_ps(exponent,_mm_macc_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half,_mm_sub_ps(one,ewcljrsq)));
375 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
376 vvdw6 = _mm_mul_ps(_mm_macc_ps(-c6grid_00,_mm_sub_ps(one,poly),c6_00),rinvsix);
377 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
378 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
379 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
380 fvdw = _mm_mul_ps(_mm_add_ps(vvdw12,_mm_msub_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6),vvdw6)),rinvsq00);
382 /* Update potential sum for this i atom from the interaction with this j atom. */
383 velec = _mm_andnot_ps(dummy_mask,velec);
384 velecsum = _mm_add_ps(velecsum,velec);
385 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
386 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
388 fscal = _mm_add_ps(felec,fvdw);
390 fscal = _mm_andnot_ps(dummy_mask,fscal);
392 /* Update vectorial force */
393 fix0 = _mm_macc_ps(dx00,fscal,fix0);
394 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
395 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
397 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
398 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
399 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
400 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
401 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
402 _mm_mul_ps(dx00,fscal),
403 _mm_mul_ps(dy00,fscal),
404 _mm_mul_ps(dz00,fscal));
406 /* Inner loop uses 54 flops */
409 /* End of innermost loop */
411 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
412 f+i_coord_offset,fshift+i_shift_offset);
415 /* Update potential energies */
416 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
417 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
419 /* Increment number of inner iterations */
420 inneriter += j_index_end - j_index_start;
422 /* Outer loop uses 9 flops */
425 /* Increment number of outer iterations */
428 /* Update outer/inner flops */
430 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*54);
433 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJEw_GeomP1P1_F_avx_128_fma_single
434 * Electrostatics interaction: Ewald
435 * VdW interaction: LJEwald
436 * Geometry: Particle-Particle
437 * Calculate force/pot: Force
440 nb_kernel_ElecEw_VdwLJEw_GeomP1P1_F_avx_128_fma_single
441 (t_nblist * gmx_restrict nlist,
442 rvec * gmx_restrict xx,
443 rvec * gmx_restrict ff,
444 t_forcerec * gmx_restrict fr,
445 t_mdatoms * gmx_restrict mdatoms,
446 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
447 t_nrnb * gmx_restrict nrnb)
449 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
450 * just 0 for non-waters.
451 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
452 * jnr indices corresponding to data put in the four positions in the SIMD register.
454 int i_shift_offset,i_coord_offset,outeriter,inneriter;
455 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
456 int jnrA,jnrB,jnrC,jnrD;
457 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
458 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
459 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
461 real *shiftvec,*fshift,*x,*f;
462 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
464 __m128 fscal,rcutoff,rcutoff2,jidxall;
466 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
467 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
468 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
469 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
470 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
473 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
476 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
477 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
480 __m128 ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
481 __m128 one_half = _mm_set1_ps(0.5);
482 __m128 minus_one = _mm_set1_ps(-1.0);
484 __m128 ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
485 __m128 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
487 __m128 dummy_mask,cutoff_mask;
488 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
489 __m128 one = _mm_set1_ps(1.0);
490 __m128 two = _mm_set1_ps(2.0);
496 jindex = nlist->jindex;
498 shiftidx = nlist->shift;
500 shiftvec = fr->shift_vec[0];
501 fshift = fr->fshift[0];
502 facel = _mm_set1_ps(fr->epsfac);
503 charge = mdatoms->chargeA;
504 nvdwtype = fr->ntype;
506 vdwtype = mdatoms->typeA;
507 vdwgridparam = fr->ljpme_c6grid;
508 sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
509 ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
510 ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
512 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
513 beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
514 beta2 = _mm_mul_ps(beta,beta);
515 beta3 = _mm_mul_ps(beta,beta2);
516 ewtab = fr->ic->tabq_coul_F;
517 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
518 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
520 /* Avoid stupid compiler warnings */
521 jnrA = jnrB = jnrC = jnrD = 0;
530 for(iidx=0;iidx<4*DIM;iidx++)
535 /* Start outer loop over neighborlists */
536 for(iidx=0; iidx<nri; iidx++)
538 /* Load shift vector for this list */
539 i_shift_offset = DIM*shiftidx[iidx];
541 /* Load limits for loop over neighbors */
542 j_index_start = jindex[iidx];
543 j_index_end = jindex[iidx+1];
545 /* Get outer coordinate index */
547 i_coord_offset = DIM*inr;
549 /* Load i particle coords and add shift vector */
550 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
552 fix0 = _mm_setzero_ps();
553 fiy0 = _mm_setzero_ps();
554 fiz0 = _mm_setzero_ps();
556 /* Load parameters for i particles */
557 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
558 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
560 /* Start inner kernel loop */
561 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
564 /* Get j neighbor index, and coordinate index */
569 j_coord_offsetA = DIM*jnrA;
570 j_coord_offsetB = DIM*jnrB;
571 j_coord_offsetC = DIM*jnrC;
572 j_coord_offsetD = DIM*jnrD;
574 /* load j atom coordinates */
575 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
576 x+j_coord_offsetC,x+j_coord_offsetD,
579 /* Calculate displacement vector */
580 dx00 = _mm_sub_ps(ix0,jx0);
581 dy00 = _mm_sub_ps(iy0,jy0);
582 dz00 = _mm_sub_ps(iz0,jz0);
584 /* Calculate squared distance and things based on it */
585 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
587 rinv00 = gmx_mm_invsqrt_ps(rsq00);
589 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
591 /* Load parameters for j particles */
592 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
593 charge+jnrC+0,charge+jnrD+0);
594 vdwjidx0A = 2*vdwtype[jnrA+0];
595 vdwjidx0B = 2*vdwtype[jnrB+0];
596 vdwjidx0C = 2*vdwtype[jnrC+0];
597 vdwjidx0D = 2*vdwtype[jnrD+0];
599 /**************************
600 * CALCULATE INTERACTIONS *
601 **************************/
603 r00 = _mm_mul_ps(rsq00,rinv00);
605 /* Compute parameters for interactions between i and j atoms */
606 qq00 = _mm_mul_ps(iq0,jq0);
607 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
608 vdwparam+vdwioffset0+vdwjidx0B,
609 vdwparam+vdwioffset0+vdwjidx0C,
610 vdwparam+vdwioffset0+vdwjidx0D,
613 c6grid_00 = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A,
614 vdwgridparam+vdwioffset0+vdwjidx0B,
615 vdwgridparam+vdwioffset0+vdwjidx0C,
616 vdwgridparam+vdwioffset0+vdwjidx0D);
618 /* EWALD ELECTROSTATICS */
620 /* Analytical PME correction */
621 zeta2 = _mm_mul_ps(beta2,rsq00);
622 rinv3 = _mm_mul_ps(rinvsq00,rinv00);
623 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
624 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
625 felec = _mm_mul_ps(qq00,felec);
627 /* Analytical LJ-PME */
628 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
629 ewcljrsq = _mm_mul_ps(ewclj2,rsq00);
630 ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
631 exponent = gmx_simd_exp_r(ewcljrsq);
632 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
633 poly = _mm_mul_ps(exponent,_mm_macc_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half,_mm_sub_ps(one,ewcljrsq)));
634 /* f6A = 6 * C6grid * (1 - poly) */
635 f6A = _mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly));
636 /* f6B = C6grid * exponent * beta^6 */
637 f6B = _mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6));
638 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
639 fvdw = _mm_mul_ps(_mm_macc_ps(_mm_msub_ps(c12_00,rinvsix,_mm_sub_ps(c6_00,f6A)),rinvsix,f6B),rinvsq00);
641 fscal = _mm_add_ps(felec,fvdw);
643 /* Update vectorial force */
644 fix0 = _mm_macc_ps(dx00,fscal,fix0);
645 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
646 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
648 fjptrA = f+j_coord_offsetA;
649 fjptrB = f+j_coord_offsetB;
650 fjptrC = f+j_coord_offsetC;
651 fjptrD = f+j_coord_offsetD;
652 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
653 _mm_mul_ps(dx00,fscal),
654 _mm_mul_ps(dy00,fscal),
655 _mm_mul_ps(dz00,fscal));
657 /* Inner loop uses 49 flops */
663 /* Get j neighbor index, and coordinate index */
664 jnrlistA = jjnr[jidx];
665 jnrlistB = jjnr[jidx+1];
666 jnrlistC = jjnr[jidx+2];
667 jnrlistD = jjnr[jidx+3];
668 /* Sign of each element will be negative for non-real atoms.
669 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
670 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
672 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
673 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
674 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
675 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
676 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
677 j_coord_offsetA = DIM*jnrA;
678 j_coord_offsetB = DIM*jnrB;
679 j_coord_offsetC = DIM*jnrC;
680 j_coord_offsetD = DIM*jnrD;
682 /* load j atom coordinates */
683 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
684 x+j_coord_offsetC,x+j_coord_offsetD,
687 /* Calculate displacement vector */
688 dx00 = _mm_sub_ps(ix0,jx0);
689 dy00 = _mm_sub_ps(iy0,jy0);
690 dz00 = _mm_sub_ps(iz0,jz0);
692 /* Calculate squared distance and things based on it */
693 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
695 rinv00 = gmx_mm_invsqrt_ps(rsq00);
697 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
699 /* Load parameters for j particles */
700 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
701 charge+jnrC+0,charge+jnrD+0);
702 vdwjidx0A = 2*vdwtype[jnrA+0];
703 vdwjidx0B = 2*vdwtype[jnrB+0];
704 vdwjidx0C = 2*vdwtype[jnrC+0];
705 vdwjidx0D = 2*vdwtype[jnrD+0];
707 /**************************
708 * CALCULATE INTERACTIONS *
709 **************************/
711 r00 = _mm_mul_ps(rsq00,rinv00);
712 r00 = _mm_andnot_ps(dummy_mask,r00);
714 /* Compute parameters for interactions between i and j atoms */
715 qq00 = _mm_mul_ps(iq0,jq0);
716 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
717 vdwparam+vdwioffset0+vdwjidx0B,
718 vdwparam+vdwioffset0+vdwjidx0C,
719 vdwparam+vdwioffset0+vdwjidx0D,
722 c6grid_00 = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A,
723 vdwgridparam+vdwioffset0+vdwjidx0B,
724 vdwgridparam+vdwioffset0+vdwjidx0C,
725 vdwgridparam+vdwioffset0+vdwjidx0D);
727 /* EWALD ELECTROSTATICS */
729 /* Analytical PME correction */
730 zeta2 = _mm_mul_ps(beta2,rsq00);
731 rinv3 = _mm_mul_ps(rinvsq00,rinv00);
732 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
733 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
734 felec = _mm_mul_ps(qq00,felec);
736 /* Analytical LJ-PME */
737 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
738 ewcljrsq = _mm_mul_ps(ewclj2,rsq00);
739 ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
740 exponent = gmx_simd_exp_r(ewcljrsq);
741 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
742 poly = _mm_mul_ps(exponent,_mm_macc_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half,_mm_sub_ps(one,ewcljrsq)));
743 /* f6A = 6 * C6grid * (1 - poly) */
744 f6A = _mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly));
745 /* f6B = C6grid * exponent * beta^6 */
746 f6B = _mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6));
747 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
748 fvdw = _mm_mul_ps(_mm_macc_ps(_mm_msub_ps(c12_00,rinvsix,_mm_sub_ps(c6_00,f6A)),rinvsix,f6B),rinvsq00);
750 fscal = _mm_add_ps(felec,fvdw);
752 fscal = _mm_andnot_ps(dummy_mask,fscal);
754 /* Update vectorial force */
755 fix0 = _mm_macc_ps(dx00,fscal,fix0);
756 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
757 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
759 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
760 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
761 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
762 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
763 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
764 _mm_mul_ps(dx00,fscal),
765 _mm_mul_ps(dy00,fscal),
766 _mm_mul_ps(dz00,fscal));
768 /* Inner loop uses 50 flops */
771 /* End of innermost loop */
773 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
774 f+i_coord_offset,fshift+i_shift_offset);
776 /* Increment number of inner iterations */
777 inneriter += j_index_end - j_index_start;
779 /* Outer loop uses 7 flops */
782 /* Increment number of outer iterations */
785 /* Update outer/inner flops */
787 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*50);