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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_ElecRFCut_VdwLJSw_GeomP1P1_VF_avx_128_fma_single
52 * Electrostatics interaction: ReactionField
53 * VdW interaction: LennardJones
54 * Geometry: Particle-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecRFCut_VdwLJSw_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);
96 __m128 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
97 real rswitch_scalar,d_scalar;
98 __m128 dummy_mask,cutoff_mask;
99 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
100 __m128 one = _mm_set1_ps(1.0);
101 __m128 two = _mm_set1_ps(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_ps(fr->epsfac);
114 charge = mdatoms->chargeA;
115 krf = _mm_set1_ps(fr->ic->k_rf);
116 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
117 crf = _mm_set1_ps(fr->ic->c_rf);
118 nvdwtype = fr->ntype;
120 vdwtype = mdatoms->typeA;
122 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
123 rcutoff_scalar = fr->rcoulomb;
124 rcutoff = _mm_set1_ps(rcutoff_scalar);
125 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
127 rswitch_scalar = fr->rvdw_switch;
128 rswitch = _mm_set1_ps(rswitch_scalar);
129 /* Setup switch parameters */
130 d_scalar = rcutoff_scalar-rswitch_scalar;
131 d = _mm_set1_ps(d_scalar);
132 swV3 = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
133 swV4 = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
134 swV5 = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
135 swF2 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
136 swF3 = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
137 swF4 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
139 /* Avoid stupid compiler warnings */
140 jnrA = jnrB = jnrC = jnrD = 0;
149 for(iidx=0;iidx<4*DIM;iidx++)
154 /* Start outer loop over neighborlists */
155 for(iidx=0; iidx<nri; iidx++)
157 /* Load shift vector for this list */
158 i_shift_offset = DIM*shiftidx[iidx];
160 /* Load limits for loop over neighbors */
161 j_index_start = jindex[iidx];
162 j_index_end = jindex[iidx+1];
164 /* Get outer coordinate index */
166 i_coord_offset = DIM*inr;
168 /* Load i particle coords and add shift vector */
169 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
171 fix0 = _mm_setzero_ps();
172 fiy0 = _mm_setzero_ps();
173 fiz0 = _mm_setzero_ps();
175 /* Load parameters for i particles */
176 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
177 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
179 /* Reset potential sums */
180 velecsum = _mm_setzero_ps();
181 vvdwsum = _mm_setzero_ps();
183 /* Start inner kernel loop */
184 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
187 /* Get j neighbor index, and coordinate index */
192 j_coord_offsetA = DIM*jnrA;
193 j_coord_offsetB = DIM*jnrB;
194 j_coord_offsetC = DIM*jnrC;
195 j_coord_offsetD = DIM*jnrD;
197 /* load j atom coordinates */
198 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
199 x+j_coord_offsetC,x+j_coord_offsetD,
202 /* Calculate displacement vector */
203 dx00 = _mm_sub_ps(ix0,jx0);
204 dy00 = _mm_sub_ps(iy0,jy0);
205 dz00 = _mm_sub_ps(iz0,jz0);
207 /* Calculate squared distance and things based on it */
208 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
210 rinv00 = gmx_mm_invsqrt_ps(rsq00);
212 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
214 /* Load parameters for j particles */
215 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
216 charge+jnrC+0,charge+jnrD+0);
217 vdwjidx0A = 2*vdwtype[jnrA+0];
218 vdwjidx0B = 2*vdwtype[jnrB+0];
219 vdwjidx0C = 2*vdwtype[jnrC+0];
220 vdwjidx0D = 2*vdwtype[jnrD+0];
222 /**************************
223 * CALCULATE INTERACTIONS *
224 **************************/
226 if (gmx_mm_any_lt(rsq00,rcutoff2))
229 r00 = _mm_mul_ps(rsq00,rinv00);
231 /* Compute parameters for interactions between i and j atoms */
232 qq00 = _mm_mul_ps(iq0,jq0);
233 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
234 vdwparam+vdwioffset0+vdwjidx0B,
235 vdwparam+vdwioffset0+vdwjidx0C,
236 vdwparam+vdwioffset0+vdwjidx0D,
239 /* REACTION-FIELD ELECTROSTATICS */
240 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_macc_ps(krf,rsq00,rinv00),crf));
241 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
243 /* LENNARD-JONES DISPERSION/REPULSION */
245 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
246 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
247 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
248 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
249 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
251 d = _mm_sub_ps(r00,rswitch);
252 d = _mm_max_ps(d,_mm_setzero_ps());
253 d2 = _mm_mul_ps(d,d);
254 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
256 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
258 /* Evaluate switch function */
259 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
260 fvdw = _mm_msub_ps( fvdw,sw , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
261 vvdw = _mm_mul_ps(vvdw,sw);
262 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
264 /* Update potential sum for this i atom from the interaction with this j atom. */
265 velec = _mm_and_ps(velec,cutoff_mask);
266 velecsum = _mm_add_ps(velecsum,velec);
267 vvdw = _mm_and_ps(vvdw,cutoff_mask);
268 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
270 fscal = _mm_add_ps(felec,fvdw);
272 fscal = _mm_and_ps(fscal,cutoff_mask);
274 /* Update vectorial force */
275 fix0 = _mm_macc_ps(dx00,fscal,fix0);
276 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
277 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
279 fjptrA = f+j_coord_offsetA;
280 fjptrB = f+j_coord_offsetB;
281 fjptrC = f+j_coord_offsetC;
282 fjptrD = f+j_coord_offsetD;
283 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
284 _mm_mul_ps(dx00,fscal),
285 _mm_mul_ps(dy00,fscal),
286 _mm_mul_ps(dz00,fscal));
290 /* Inner loop uses 73 flops */
296 /* Get j neighbor index, and coordinate index */
297 jnrlistA = jjnr[jidx];
298 jnrlistB = jjnr[jidx+1];
299 jnrlistC = jjnr[jidx+2];
300 jnrlistD = jjnr[jidx+3];
301 /* Sign of each element will be negative for non-real atoms.
302 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
303 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
305 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
306 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
307 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
308 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
309 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
310 j_coord_offsetA = DIM*jnrA;
311 j_coord_offsetB = DIM*jnrB;
312 j_coord_offsetC = DIM*jnrC;
313 j_coord_offsetD = DIM*jnrD;
315 /* load j atom coordinates */
316 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
317 x+j_coord_offsetC,x+j_coord_offsetD,
320 /* Calculate displacement vector */
321 dx00 = _mm_sub_ps(ix0,jx0);
322 dy00 = _mm_sub_ps(iy0,jy0);
323 dz00 = _mm_sub_ps(iz0,jz0);
325 /* Calculate squared distance and things based on it */
326 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
328 rinv00 = gmx_mm_invsqrt_ps(rsq00);
330 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
332 /* Load parameters for j particles */
333 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
334 charge+jnrC+0,charge+jnrD+0);
335 vdwjidx0A = 2*vdwtype[jnrA+0];
336 vdwjidx0B = 2*vdwtype[jnrB+0];
337 vdwjidx0C = 2*vdwtype[jnrC+0];
338 vdwjidx0D = 2*vdwtype[jnrD+0];
340 /**************************
341 * CALCULATE INTERACTIONS *
342 **************************/
344 if (gmx_mm_any_lt(rsq00,rcutoff2))
347 r00 = _mm_mul_ps(rsq00,rinv00);
348 r00 = _mm_andnot_ps(dummy_mask,r00);
350 /* Compute parameters for interactions between i and j atoms */
351 qq00 = _mm_mul_ps(iq0,jq0);
352 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
353 vdwparam+vdwioffset0+vdwjidx0B,
354 vdwparam+vdwioffset0+vdwjidx0C,
355 vdwparam+vdwioffset0+vdwjidx0D,
358 /* REACTION-FIELD ELECTROSTATICS */
359 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_macc_ps(krf,rsq00,rinv00),crf));
360 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
362 /* LENNARD-JONES DISPERSION/REPULSION */
364 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
365 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
366 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
367 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
368 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
370 d = _mm_sub_ps(r00,rswitch);
371 d = _mm_max_ps(d,_mm_setzero_ps());
372 d2 = _mm_mul_ps(d,d);
373 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
375 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
377 /* Evaluate switch function */
378 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
379 fvdw = _mm_msub_ps( fvdw,sw , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
380 vvdw = _mm_mul_ps(vvdw,sw);
381 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
383 /* Update potential sum for this i atom from the interaction with this j atom. */
384 velec = _mm_and_ps(velec,cutoff_mask);
385 velec = _mm_andnot_ps(dummy_mask,velec);
386 velecsum = _mm_add_ps(velecsum,velec);
387 vvdw = _mm_and_ps(vvdw,cutoff_mask);
388 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
389 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
391 fscal = _mm_add_ps(felec,fvdw);
393 fscal = _mm_and_ps(fscal,cutoff_mask);
395 fscal = _mm_andnot_ps(dummy_mask,fscal);
397 /* Update vectorial force */
398 fix0 = _mm_macc_ps(dx00,fscal,fix0);
399 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
400 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
402 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
403 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
404 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
405 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
406 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
407 _mm_mul_ps(dx00,fscal),
408 _mm_mul_ps(dy00,fscal),
409 _mm_mul_ps(dz00,fscal));
413 /* Inner loop uses 74 flops */
416 /* End of innermost loop */
418 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
419 f+i_coord_offset,fshift+i_shift_offset);
422 /* Update potential energies */
423 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
424 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
426 /* Increment number of inner iterations */
427 inneriter += j_index_end - j_index_start;
429 /* Outer loop uses 9 flops */
432 /* Increment number of outer iterations */
435 /* Update outer/inner flops */
437 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*74);
440 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSw_GeomP1P1_F_avx_128_fma_single
441 * Electrostatics interaction: ReactionField
442 * VdW interaction: LennardJones
443 * Geometry: Particle-Particle
444 * Calculate force/pot: Force
447 nb_kernel_ElecRFCut_VdwLJSw_GeomP1P1_F_avx_128_fma_single
448 (t_nblist * gmx_restrict nlist,
449 rvec * gmx_restrict xx,
450 rvec * gmx_restrict ff,
451 t_forcerec * gmx_restrict fr,
452 t_mdatoms * gmx_restrict mdatoms,
453 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
454 t_nrnb * gmx_restrict nrnb)
456 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
457 * just 0 for non-waters.
458 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
459 * jnr indices corresponding to data put in the four positions in the SIMD register.
461 int i_shift_offset,i_coord_offset,outeriter,inneriter;
462 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
463 int jnrA,jnrB,jnrC,jnrD;
464 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
465 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
466 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
468 real *shiftvec,*fshift,*x,*f;
469 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
471 __m128 fscal,rcutoff,rcutoff2,jidxall;
473 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
474 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
475 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
476 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
477 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
480 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
483 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
484 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
485 __m128 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
486 real rswitch_scalar,d_scalar;
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 krf = _mm_set1_ps(fr->ic->k_rf);
505 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
506 crf = _mm_set1_ps(fr->ic->c_rf);
507 nvdwtype = fr->ntype;
509 vdwtype = mdatoms->typeA;
511 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
512 rcutoff_scalar = fr->rcoulomb;
513 rcutoff = _mm_set1_ps(rcutoff_scalar);
514 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
516 rswitch_scalar = fr->rvdw_switch;
517 rswitch = _mm_set1_ps(rswitch_scalar);
518 /* Setup switch parameters */
519 d_scalar = rcutoff_scalar-rswitch_scalar;
520 d = _mm_set1_ps(d_scalar);
521 swV3 = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
522 swV4 = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
523 swV5 = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
524 swF2 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
525 swF3 = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
526 swF4 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
528 /* Avoid stupid compiler warnings */
529 jnrA = jnrB = jnrC = jnrD = 0;
538 for(iidx=0;iidx<4*DIM;iidx++)
543 /* Start outer loop over neighborlists */
544 for(iidx=0; iidx<nri; iidx++)
546 /* Load shift vector for this list */
547 i_shift_offset = DIM*shiftidx[iidx];
549 /* Load limits for loop over neighbors */
550 j_index_start = jindex[iidx];
551 j_index_end = jindex[iidx+1];
553 /* Get outer coordinate index */
555 i_coord_offset = DIM*inr;
557 /* Load i particle coords and add shift vector */
558 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
560 fix0 = _mm_setzero_ps();
561 fiy0 = _mm_setzero_ps();
562 fiz0 = _mm_setzero_ps();
564 /* Load parameters for i particles */
565 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
566 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
568 /* Start inner kernel loop */
569 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
572 /* Get j neighbor index, and coordinate index */
577 j_coord_offsetA = DIM*jnrA;
578 j_coord_offsetB = DIM*jnrB;
579 j_coord_offsetC = DIM*jnrC;
580 j_coord_offsetD = DIM*jnrD;
582 /* load j atom coordinates */
583 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
584 x+j_coord_offsetC,x+j_coord_offsetD,
587 /* Calculate displacement vector */
588 dx00 = _mm_sub_ps(ix0,jx0);
589 dy00 = _mm_sub_ps(iy0,jy0);
590 dz00 = _mm_sub_ps(iz0,jz0);
592 /* Calculate squared distance and things based on it */
593 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
595 rinv00 = gmx_mm_invsqrt_ps(rsq00);
597 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
599 /* Load parameters for j particles */
600 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
601 charge+jnrC+0,charge+jnrD+0);
602 vdwjidx0A = 2*vdwtype[jnrA+0];
603 vdwjidx0B = 2*vdwtype[jnrB+0];
604 vdwjidx0C = 2*vdwtype[jnrC+0];
605 vdwjidx0D = 2*vdwtype[jnrD+0];
607 /**************************
608 * CALCULATE INTERACTIONS *
609 **************************/
611 if (gmx_mm_any_lt(rsq00,rcutoff2))
614 r00 = _mm_mul_ps(rsq00,rinv00);
616 /* Compute parameters for interactions between i and j atoms */
617 qq00 = _mm_mul_ps(iq0,jq0);
618 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
619 vdwparam+vdwioffset0+vdwjidx0B,
620 vdwparam+vdwioffset0+vdwjidx0C,
621 vdwparam+vdwioffset0+vdwjidx0D,
624 /* REACTION-FIELD ELECTROSTATICS */
625 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
627 /* LENNARD-JONES DISPERSION/REPULSION */
629 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
630 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
631 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
632 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
633 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
635 d = _mm_sub_ps(r00,rswitch);
636 d = _mm_max_ps(d,_mm_setzero_ps());
637 d2 = _mm_mul_ps(d,d);
638 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
640 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
642 /* Evaluate switch function */
643 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
644 fvdw = _mm_msub_ps( fvdw,sw , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
645 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
647 fscal = _mm_add_ps(felec,fvdw);
649 fscal = _mm_and_ps(fscal,cutoff_mask);
651 /* Update vectorial force */
652 fix0 = _mm_macc_ps(dx00,fscal,fix0);
653 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
654 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
656 fjptrA = f+j_coord_offsetA;
657 fjptrB = f+j_coord_offsetB;
658 fjptrC = f+j_coord_offsetC;
659 fjptrD = f+j_coord_offsetD;
660 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
661 _mm_mul_ps(dx00,fscal),
662 _mm_mul_ps(dy00,fscal),
663 _mm_mul_ps(dz00,fscal));
667 /* Inner loop uses 64 flops */
673 /* Get j neighbor index, and coordinate index */
674 jnrlistA = jjnr[jidx];
675 jnrlistB = jjnr[jidx+1];
676 jnrlistC = jjnr[jidx+2];
677 jnrlistD = jjnr[jidx+3];
678 /* Sign of each element will be negative for non-real atoms.
679 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
680 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
682 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
683 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
684 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
685 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
686 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
687 j_coord_offsetA = DIM*jnrA;
688 j_coord_offsetB = DIM*jnrB;
689 j_coord_offsetC = DIM*jnrC;
690 j_coord_offsetD = DIM*jnrD;
692 /* load j atom coordinates */
693 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
694 x+j_coord_offsetC,x+j_coord_offsetD,
697 /* Calculate displacement vector */
698 dx00 = _mm_sub_ps(ix0,jx0);
699 dy00 = _mm_sub_ps(iy0,jy0);
700 dz00 = _mm_sub_ps(iz0,jz0);
702 /* Calculate squared distance and things based on it */
703 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
705 rinv00 = gmx_mm_invsqrt_ps(rsq00);
707 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
709 /* Load parameters for j particles */
710 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
711 charge+jnrC+0,charge+jnrD+0);
712 vdwjidx0A = 2*vdwtype[jnrA+0];
713 vdwjidx0B = 2*vdwtype[jnrB+0];
714 vdwjidx0C = 2*vdwtype[jnrC+0];
715 vdwjidx0D = 2*vdwtype[jnrD+0];
717 /**************************
718 * CALCULATE INTERACTIONS *
719 **************************/
721 if (gmx_mm_any_lt(rsq00,rcutoff2))
724 r00 = _mm_mul_ps(rsq00,rinv00);
725 r00 = _mm_andnot_ps(dummy_mask,r00);
727 /* Compute parameters for interactions between i and j atoms */
728 qq00 = _mm_mul_ps(iq0,jq0);
729 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
730 vdwparam+vdwioffset0+vdwjidx0B,
731 vdwparam+vdwioffset0+vdwjidx0C,
732 vdwparam+vdwioffset0+vdwjidx0D,
735 /* REACTION-FIELD ELECTROSTATICS */
736 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
738 /* LENNARD-JONES DISPERSION/REPULSION */
740 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
741 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
742 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
743 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
744 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
746 d = _mm_sub_ps(r00,rswitch);
747 d = _mm_max_ps(d,_mm_setzero_ps());
748 d2 = _mm_mul_ps(d,d);
749 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
751 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
753 /* Evaluate switch function */
754 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
755 fvdw = _mm_msub_ps( fvdw,sw , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
756 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
758 fscal = _mm_add_ps(felec,fvdw);
760 fscal = _mm_and_ps(fscal,cutoff_mask);
762 fscal = _mm_andnot_ps(dummy_mask,fscal);
764 /* Update vectorial force */
765 fix0 = _mm_macc_ps(dx00,fscal,fix0);
766 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
767 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
769 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
770 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
771 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
772 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
773 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
774 _mm_mul_ps(dx00,fscal),
775 _mm_mul_ps(dy00,fscal),
776 _mm_mul_ps(dz00,fscal));
780 /* Inner loop uses 65 flops */
783 /* End of innermost loop */
785 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
786 f+i_coord_offset,fshift+i_shift_offset);
788 /* Increment number of inner iterations */
789 inneriter += j_index_end - j_index_start;
791 /* Outer loop uses 7 flops */
794 /* Increment number of outer iterations */
797 /* Update outer/inner flops */
799 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*65);