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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 "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_single.h"
48 #include "kernelutil_x86_avx_128_fma_single.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwCSTab_GeomP1P1_VF_avx_128_fma_single
52 * Electrostatics interaction: ReactionField
53 * VdW interaction: CubicSplineTable
54 * Geometry: Particle-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecRF_VdwCSTab_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);
97 __m128i ifour = _mm_set1_epi32(4);
98 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
100 __m128 dummy_mask,cutoff_mask;
101 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
102 __m128 one = _mm_set1_ps(1.0);
103 __m128 two = _mm_set1_ps(2.0);
109 jindex = nlist->jindex;
111 shiftidx = nlist->shift;
113 shiftvec = fr->shift_vec[0];
114 fshift = fr->fshift[0];
115 facel = _mm_set1_ps(fr->epsfac);
116 charge = mdatoms->chargeA;
117 krf = _mm_set1_ps(fr->ic->k_rf);
118 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
119 crf = _mm_set1_ps(fr->ic->c_rf);
120 nvdwtype = fr->ntype;
122 vdwtype = mdatoms->typeA;
124 vftab = kernel_data->table_vdw->data;
125 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
127 /* Avoid stupid compiler warnings */
128 jnrA = jnrB = jnrC = jnrD = 0;
137 for(iidx=0;iidx<4*DIM;iidx++)
142 /* Start outer loop over neighborlists */
143 for(iidx=0; iidx<nri; iidx++)
145 /* Load shift vector for this list */
146 i_shift_offset = DIM*shiftidx[iidx];
148 /* Load limits for loop over neighbors */
149 j_index_start = jindex[iidx];
150 j_index_end = jindex[iidx+1];
152 /* Get outer coordinate index */
154 i_coord_offset = DIM*inr;
156 /* Load i particle coords and add shift vector */
157 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
159 fix0 = _mm_setzero_ps();
160 fiy0 = _mm_setzero_ps();
161 fiz0 = _mm_setzero_ps();
163 /* Load parameters for i particles */
164 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
165 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
167 /* Reset potential sums */
168 velecsum = _mm_setzero_ps();
169 vvdwsum = _mm_setzero_ps();
171 /* Start inner kernel loop */
172 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
175 /* Get j neighbor index, and coordinate index */
180 j_coord_offsetA = DIM*jnrA;
181 j_coord_offsetB = DIM*jnrB;
182 j_coord_offsetC = DIM*jnrC;
183 j_coord_offsetD = DIM*jnrD;
185 /* load j atom coordinates */
186 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
187 x+j_coord_offsetC,x+j_coord_offsetD,
190 /* Calculate displacement vector */
191 dx00 = _mm_sub_ps(ix0,jx0);
192 dy00 = _mm_sub_ps(iy0,jy0);
193 dz00 = _mm_sub_ps(iz0,jz0);
195 /* Calculate squared distance and things based on it */
196 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
198 rinv00 = gmx_mm_invsqrt_ps(rsq00);
200 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
202 /* Load parameters for j particles */
203 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
204 charge+jnrC+0,charge+jnrD+0);
205 vdwjidx0A = 2*vdwtype[jnrA+0];
206 vdwjidx0B = 2*vdwtype[jnrB+0];
207 vdwjidx0C = 2*vdwtype[jnrC+0];
208 vdwjidx0D = 2*vdwtype[jnrD+0];
210 /**************************
211 * CALCULATE INTERACTIONS *
212 **************************/
214 r00 = _mm_mul_ps(rsq00,rinv00);
216 /* Compute parameters for interactions between i and j atoms */
217 qq00 = _mm_mul_ps(iq0,jq0);
218 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
219 vdwparam+vdwioffset0+vdwjidx0B,
220 vdwparam+vdwioffset0+vdwjidx0C,
221 vdwparam+vdwioffset0+vdwjidx0D,
224 /* Calculate table index by multiplying r with table scale and truncate to integer */
225 rt = _mm_mul_ps(r00,vftabscale);
226 vfitab = _mm_cvttps_epi32(rt);
228 vfeps = _mm_frcz_ps(rt);
230 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
232 twovfeps = _mm_add_ps(vfeps,vfeps);
233 vfitab = _mm_slli_epi32(vfitab,3);
235 /* REACTION-FIELD ELECTROSTATICS */
236 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_macc_ps(krf,rsq00,rinv00),crf));
237 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
239 /* CUBIC SPLINE TABLE DISPERSION */
240 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
241 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
242 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
243 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
244 _MM_TRANSPOSE4_PS(Y,F,G,H);
245 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
246 VV = _mm_macc_ps(vfeps,Fp,Y);
247 vvdw6 = _mm_mul_ps(c6_00,VV);
248 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
249 fvdw6 = _mm_mul_ps(c6_00,FF);
251 /* CUBIC SPLINE TABLE REPULSION */
252 vfitab = _mm_add_epi32(vfitab,ifour);
253 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
254 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
255 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
256 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
257 _MM_TRANSPOSE4_PS(Y,F,G,H);
258 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
259 VV = _mm_macc_ps(vfeps,Fp,Y);
260 vvdw12 = _mm_mul_ps(c12_00,VV);
261 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
262 fvdw12 = _mm_mul_ps(c12_00,FF);
263 vvdw = _mm_add_ps(vvdw12,vvdw6);
264 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
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 70 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 /* Calculate table index by multiplying r with table scale and truncate to integer */
352 rt = _mm_mul_ps(r00,vftabscale);
353 vfitab = _mm_cvttps_epi32(rt);
355 vfeps = _mm_frcz_ps(rt);
357 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
359 twovfeps = _mm_add_ps(vfeps,vfeps);
360 vfitab = _mm_slli_epi32(vfitab,3);
362 /* REACTION-FIELD ELECTROSTATICS */
363 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_macc_ps(krf,rsq00,rinv00),crf));
364 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
366 /* CUBIC SPLINE TABLE DISPERSION */
367 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
368 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
369 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
370 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
371 _MM_TRANSPOSE4_PS(Y,F,G,H);
372 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
373 VV = _mm_macc_ps(vfeps,Fp,Y);
374 vvdw6 = _mm_mul_ps(c6_00,VV);
375 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
376 fvdw6 = _mm_mul_ps(c6_00,FF);
378 /* CUBIC SPLINE TABLE REPULSION */
379 vfitab = _mm_add_epi32(vfitab,ifour);
380 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
381 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
382 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
383 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
384 _MM_TRANSPOSE4_PS(Y,F,G,H);
385 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
386 VV = _mm_macc_ps(vfeps,Fp,Y);
387 vvdw12 = _mm_mul_ps(c12_00,VV);
388 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
389 fvdw12 = _mm_mul_ps(c12_00,FF);
390 vvdw = _mm_add_ps(vvdw12,vvdw6);
391 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
393 /* Update potential sum for this i atom from the interaction with this j atom. */
394 velec = _mm_andnot_ps(dummy_mask,velec);
395 velecsum = _mm_add_ps(velecsum,velec);
396 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
397 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
399 fscal = _mm_add_ps(felec,fvdw);
401 fscal = _mm_andnot_ps(dummy_mask,fscal);
403 /* Update vectorial force */
404 fix0 = _mm_macc_ps(dx00,fscal,fix0);
405 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
406 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
408 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
409 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
410 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
411 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
412 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
413 _mm_mul_ps(dx00,fscal),
414 _mm_mul_ps(dy00,fscal),
415 _mm_mul_ps(dz00,fscal));
417 /* Inner loop uses 71 flops */
420 /* End of innermost loop */
422 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
423 f+i_coord_offset,fshift+i_shift_offset);
426 /* Update potential energies */
427 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
428 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
430 /* Increment number of inner iterations */
431 inneriter += j_index_end - j_index_start;
433 /* Outer loop uses 9 flops */
436 /* Increment number of outer iterations */
439 /* Update outer/inner flops */
441 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*71);
444 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwCSTab_GeomP1P1_F_avx_128_fma_single
445 * Electrostatics interaction: ReactionField
446 * VdW interaction: CubicSplineTable
447 * Geometry: Particle-Particle
448 * Calculate force/pot: Force
451 nb_kernel_ElecRF_VdwCSTab_GeomP1P1_F_avx_128_fma_single
452 (t_nblist * gmx_restrict nlist,
453 rvec * gmx_restrict xx,
454 rvec * gmx_restrict ff,
455 t_forcerec * gmx_restrict fr,
456 t_mdatoms * gmx_restrict mdatoms,
457 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
458 t_nrnb * gmx_restrict nrnb)
460 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
461 * just 0 for non-waters.
462 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
463 * jnr indices corresponding to data put in the four positions in the SIMD register.
465 int i_shift_offset,i_coord_offset,outeriter,inneriter;
466 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
467 int jnrA,jnrB,jnrC,jnrD;
468 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
469 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
470 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
472 real *shiftvec,*fshift,*x,*f;
473 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
475 __m128 fscal,rcutoff,rcutoff2,jidxall;
477 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
478 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
479 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
480 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
481 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
484 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
487 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
488 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
490 __m128i ifour = _mm_set1_epi32(4);
491 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
493 __m128 dummy_mask,cutoff_mask;
494 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
495 __m128 one = _mm_set1_ps(1.0);
496 __m128 two = _mm_set1_ps(2.0);
502 jindex = nlist->jindex;
504 shiftidx = nlist->shift;
506 shiftvec = fr->shift_vec[0];
507 fshift = fr->fshift[0];
508 facel = _mm_set1_ps(fr->epsfac);
509 charge = mdatoms->chargeA;
510 krf = _mm_set1_ps(fr->ic->k_rf);
511 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
512 crf = _mm_set1_ps(fr->ic->c_rf);
513 nvdwtype = fr->ntype;
515 vdwtype = mdatoms->typeA;
517 vftab = kernel_data->table_vdw->data;
518 vftabscale = _mm_set1_ps(kernel_data->table_vdw->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 /* Calculate table index by multiplying r with table scale and truncate to integer */
614 rt = _mm_mul_ps(r00,vftabscale);
615 vfitab = _mm_cvttps_epi32(rt);
617 vfeps = _mm_frcz_ps(rt);
619 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
621 twovfeps = _mm_add_ps(vfeps,vfeps);
622 vfitab = _mm_slli_epi32(vfitab,3);
624 /* REACTION-FIELD ELECTROSTATICS */
625 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
627 /* CUBIC SPLINE TABLE DISPERSION */
628 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
629 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
630 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
631 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
632 _MM_TRANSPOSE4_PS(Y,F,G,H);
633 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
634 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
635 fvdw6 = _mm_mul_ps(c6_00,FF);
637 /* CUBIC SPLINE TABLE REPULSION */
638 vfitab = _mm_add_epi32(vfitab,ifour);
639 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
640 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
641 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
642 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
643 _MM_TRANSPOSE4_PS(Y,F,G,H);
644 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
645 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
646 fvdw12 = _mm_mul_ps(c12_00,FF);
647 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
649 fscal = _mm_add_ps(felec,fvdw);
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));
665 /* Inner loop uses 57 flops */
671 /* Get j neighbor index, and coordinate index */
672 jnrlistA = jjnr[jidx];
673 jnrlistB = jjnr[jidx+1];
674 jnrlistC = jjnr[jidx+2];
675 jnrlistD = jjnr[jidx+3];
676 /* Sign of each element will be negative for non-real atoms.
677 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
678 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
680 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
681 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
682 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
683 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
684 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
685 j_coord_offsetA = DIM*jnrA;
686 j_coord_offsetB = DIM*jnrB;
687 j_coord_offsetC = DIM*jnrC;
688 j_coord_offsetD = DIM*jnrD;
690 /* load j atom coordinates */
691 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
692 x+j_coord_offsetC,x+j_coord_offsetD,
695 /* Calculate displacement vector */
696 dx00 = _mm_sub_ps(ix0,jx0);
697 dy00 = _mm_sub_ps(iy0,jy0);
698 dz00 = _mm_sub_ps(iz0,jz0);
700 /* Calculate squared distance and things based on it */
701 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
703 rinv00 = gmx_mm_invsqrt_ps(rsq00);
705 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
707 /* Load parameters for j particles */
708 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
709 charge+jnrC+0,charge+jnrD+0);
710 vdwjidx0A = 2*vdwtype[jnrA+0];
711 vdwjidx0B = 2*vdwtype[jnrB+0];
712 vdwjidx0C = 2*vdwtype[jnrC+0];
713 vdwjidx0D = 2*vdwtype[jnrD+0];
715 /**************************
716 * CALCULATE INTERACTIONS *
717 **************************/
719 r00 = _mm_mul_ps(rsq00,rinv00);
720 r00 = _mm_andnot_ps(dummy_mask,r00);
722 /* Compute parameters for interactions between i and j atoms */
723 qq00 = _mm_mul_ps(iq0,jq0);
724 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
725 vdwparam+vdwioffset0+vdwjidx0B,
726 vdwparam+vdwioffset0+vdwjidx0C,
727 vdwparam+vdwioffset0+vdwjidx0D,
730 /* Calculate table index by multiplying r with table scale and truncate to integer */
731 rt = _mm_mul_ps(r00,vftabscale);
732 vfitab = _mm_cvttps_epi32(rt);
734 vfeps = _mm_frcz_ps(rt);
736 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
738 twovfeps = _mm_add_ps(vfeps,vfeps);
739 vfitab = _mm_slli_epi32(vfitab,3);
741 /* REACTION-FIELD ELECTROSTATICS */
742 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
744 /* CUBIC SPLINE TABLE DISPERSION */
745 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
746 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
747 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
748 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
749 _MM_TRANSPOSE4_PS(Y,F,G,H);
750 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
751 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
752 fvdw6 = _mm_mul_ps(c6_00,FF);
754 /* CUBIC SPLINE TABLE REPULSION */
755 vfitab = _mm_add_epi32(vfitab,ifour);
756 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
757 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
758 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
759 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
760 _MM_TRANSPOSE4_PS(Y,F,G,H);
761 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
762 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
763 fvdw12 = _mm_mul_ps(c12_00,FF);
764 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
766 fscal = _mm_add_ps(felec,fvdw);
768 fscal = _mm_andnot_ps(dummy_mask,fscal);
770 /* Update vectorial force */
771 fix0 = _mm_macc_ps(dx00,fscal,fix0);
772 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
773 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
775 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
776 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
777 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
778 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
779 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
780 _mm_mul_ps(dx00,fscal),
781 _mm_mul_ps(dy00,fscal),
782 _mm_mul_ps(dz00,fscal));
784 /* Inner loop uses 58 flops */
787 /* End of innermost loop */
789 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
790 f+i_coord_offset,fshift+i_shift_offset);
792 /* Increment number of inner iterations */
793 inneriter += j_index_end - j_index_start;
795 /* Outer loop uses 7 flops */
798 /* Increment number of outer iterations */
801 /* Update outer/inner flops */
803 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*58);