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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_ElecEw_VdwCSTab_GeomP1P1_VF_avx_128_fma_single
52 * Electrostatics interaction: Ewald
53 * VdW interaction: CubicSplineTable
54 * Geometry: Particle-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecEw_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;
101 __m128 ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
102 __m128 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
104 __m128 dummy_mask,cutoff_mask;
105 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
106 __m128 one = _mm_set1_ps(1.0);
107 __m128 two = _mm_set1_ps(2.0);
113 jindex = nlist->jindex;
115 shiftidx = nlist->shift;
117 shiftvec = fr->shift_vec[0];
118 fshift = fr->fshift[0];
119 facel = _mm_set1_ps(fr->epsfac);
120 charge = mdatoms->chargeA;
121 nvdwtype = fr->ntype;
123 vdwtype = mdatoms->typeA;
125 vftab = kernel_data->table_vdw->data;
126 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
128 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
129 beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
130 beta2 = _mm_mul_ps(beta,beta);
131 beta3 = _mm_mul_ps(beta,beta2);
132 ewtab = fr->ic->tabq_coul_FDV0;
133 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
134 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
136 /* Avoid stupid compiler warnings */
137 jnrA = jnrB = jnrC = jnrD = 0;
146 for(iidx=0;iidx<4*DIM;iidx++)
151 /* Start outer loop over neighborlists */
152 for(iidx=0; iidx<nri; iidx++)
154 /* Load shift vector for this list */
155 i_shift_offset = DIM*shiftidx[iidx];
157 /* Load limits for loop over neighbors */
158 j_index_start = jindex[iidx];
159 j_index_end = jindex[iidx+1];
161 /* Get outer coordinate index */
163 i_coord_offset = DIM*inr;
165 /* Load i particle coords and add shift vector */
166 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
168 fix0 = _mm_setzero_ps();
169 fiy0 = _mm_setzero_ps();
170 fiz0 = _mm_setzero_ps();
172 /* Load parameters for i particles */
173 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
174 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
176 /* Reset potential sums */
177 velecsum = _mm_setzero_ps();
178 vvdwsum = _mm_setzero_ps();
180 /* Start inner kernel loop */
181 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
184 /* Get j neighbor index, and coordinate index */
189 j_coord_offsetA = DIM*jnrA;
190 j_coord_offsetB = DIM*jnrB;
191 j_coord_offsetC = DIM*jnrC;
192 j_coord_offsetD = DIM*jnrD;
194 /* load j atom coordinates */
195 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
196 x+j_coord_offsetC,x+j_coord_offsetD,
199 /* Calculate displacement vector */
200 dx00 = _mm_sub_ps(ix0,jx0);
201 dy00 = _mm_sub_ps(iy0,jy0);
202 dz00 = _mm_sub_ps(iz0,jz0);
204 /* Calculate squared distance and things based on it */
205 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
207 rinv00 = gmx_mm_invsqrt_ps(rsq00);
209 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
211 /* Load parameters for j particles */
212 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
213 charge+jnrC+0,charge+jnrD+0);
214 vdwjidx0A = 2*vdwtype[jnrA+0];
215 vdwjidx0B = 2*vdwtype[jnrB+0];
216 vdwjidx0C = 2*vdwtype[jnrC+0];
217 vdwjidx0D = 2*vdwtype[jnrD+0];
219 /**************************
220 * CALCULATE INTERACTIONS *
221 **************************/
223 r00 = _mm_mul_ps(rsq00,rinv00);
225 /* Compute parameters for interactions between i and j atoms */
226 qq00 = _mm_mul_ps(iq0,jq0);
227 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
228 vdwparam+vdwioffset0+vdwjidx0B,
229 vdwparam+vdwioffset0+vdwjidx0C,
230 vdwparam+vdwioffset0+vdwjidx0D,
233 /* Calculate table index by multiplying r with table scale and truncate to integer */
234 rt = _mm_mul_ps(r00,vftabscale);
235 vfitab = _mm_cvttps_epi32(rt);
237 vfeps = _mm_frcz_ps(rt);
239 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
241 twovfeps = _mm_add_ps(vfeps,vfeps);
242 vfitab = _mm_slli_epi32(vfitab,3);
244 /* EWALD ELECTROSTATICS */
246 /* Analytical PME correction */
247 zeta2 = _mm_mul_ps(beta2,rsq00);
248 rinv3 = _mm_mul_ps(rinvsq00,rinv00);
249 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
250 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
251 felec = _mm_mul_ps(qq00,felec);
252 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
253 velec = _mm_nmacc_ps(pmecorrV,beta,rinv00);
254 velec = _mm_mul_ps(qq00,velec);
256 /* CUBIC SPLINE TABLE DISPERSION */
257 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
258 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
259 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
260 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
261 _MM_TRANSPOSE4_PS(Y,F,G,H);
262 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
263 VV = _mm_macc_ps(vfeps,Fp,Y);
264 vvdw6 = _mm_mul_ps(c6_00,VV);
265 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
266 fvdw6 = _mm_mul_ps(c6_00,FF);
268 /* CUBIC SPLINE TABLE REPULSION */
269 vfitab = _mm_add_epi32(vfitab,ifour);
270 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
271 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
272 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
273 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
274 _MM_TRANSPOSE4_PS(Y,F,G,H);
275 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
276 VV = _mm_macc_ps(vfeps,Fp,Y);
277 vvdw12 = _mm_mul_ps(c12_00,VV);
278 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
279 fvdw12 = _mm_mul_ps(c12_00,FF);
280 vvdw = _mm_add_ps(vvdw12,vvdw6);
281 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
283 /* Update potential sum for this i atom from the interaction with this j atom. */
284 velecsum = _mm_add_ps(velecsum,velec);
285 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
287 fscal = _mm_add_ps(felec,fvdw);
289 /* Update vectorial force */
290 fix0 = _mm_macc_ps(dx00,fscal,fix0);
291 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
292 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
294 fjptrA = f+j_coord_offsetA;
295 fjptrB = f+j_coord_offsetB;
296 fjptrC = f+j_coord_offsetC;
297 fjptrD = f+j_coord_offsetD;
298 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
299 _mm_mul_ps(dx00,fscal),
300 _mm_mul_ps(dy00,fscal),
301 _mm_mul_ps(dz00,fscal));
303 /* Inner loop uses 63 flops */
309 /* Get j neighbor index, and coordinate index */
310 jnrlistA = jjnr[jidx];
311 jnrlistB = jjnr[jidx+1];
312 jnrlistC = jjnr[jidx+2];
313 jnrlistD = jjnr[jidx+3];
314 /* Sign of each element will be negative for non-real atoms.
315 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
316 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
318 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
319 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
320 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
321 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
322 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
323 j_coord_offsetA = DIM*jnrA;
324 j_coord_offsetB = DIM*jnrB;
325 j_coord_offsetC = DIM*jnrC;
326 j_coord_offsetD = DIM*jnrD;
328 /* load j atom coordinates */
329 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
330 x+j_coord_offsetC,x+j_coord_offsetD,
333 /* Calculate displacement vector */
334 dx00 = _mm_sub_ps(ix0,jx0);
335 dy00 = _mm_sub_ps(iy0,jy0);
336 dz00 = _mm_sub_ps(iz0,jz0);
338 /* Calculate squared distance and things based on it */
339 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
341 rinv00 = gmx_mm_invsqrt_ps(rsq00);
343 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
345 /* Load parameters for j particles */
346 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
347 charge+jnrC+0,charge+jnrD+0);
348 vdwjidx0A = 2*vdwtype[jnrA+0];
349 vdwjidx0B = 2*vdwtype[jnrB+0];
350 vdwjidx0C = 2*vdwtype[jnrC+0];
351 vdwjidx0D = 2*vdwtype[jnrD+0];
353 /**************************
354 * CALCULATE INTERACTIONS *
355 **************************/
357 r00 = _mm_mul_ps(rsq00,rinv00);
358 r00 = _mm_andnot_ps(dummy_mask,r00);
360 /* Compute parameters for interactions between i and j atoms */
361 qq00 = _mm_mul_ps(iq0,jq0);
362 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
363 vdwparam+vdwioffset0+vdwjidx0B,
364 vdwparam+vdwioffset0+vdwjidx0C,
365 vdwparam+vdwioffset0+vdwjidx0D,
368 /* Calculate table index by multiplying r with table scale and truncate to integer */
369 rt = _mm_mul_ps(r00,vftabscale);
370 vfitab = _mm_cvttps_epi32(rt);
372 vfeps = _mm_frcz_ps(rt);
374 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
376 twovfeps = _mm_add_ps(vfeps,vfeps);
377 vfitab = _mm_slli_epi32(vfitab,3);
379 /* EWALD ELECTROSTATICS */
381 /* Analytical PME correction */
382 zeta2 = _mm_mul_ps(beta2,rsq00);
383 rinv3 = _mm_mul_ps(rinvsq00,rinv00);
384 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
385 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
386 felec = _mm_mul_ps(qq00,felec);
387 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
388 velec = _mm_nmacc_ps(pmecorrV,beta,rinv00);
389 velec = _mm_mul_ps(qq00,velec);
391 /* CUBIC SPLINE TABLE DISPERSION */
392 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
393 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
394 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
395 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
396 _MM_TRANSPOSE4_PS(Y,F,G,H);
397 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
398 VV = _mm_macc_ps(vfeps,Fp,Y);
399 vvdw6 = _mm_mul_ps(c6_00,VV);
400 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
401 fvdw6 = _mm_mul_ps(c6_00,FF);
403 /* CUBIC SPLINE TABLE REPULSION */
404 vfitab = _mm_add_epi32(vfitab,ifour);
405 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
406 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
407 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
408 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
409 _MM_TRANSPOSE4_PS(Y,F,G,H);
410 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
411 VV = _mm_macc_ps(vfeps,Fp,Y);
412 vvdw12 = _mm_mul_ps(c12_00,VV);
413 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
414 fvdw12 = _mm_mul_ps(c12_00,FF);
415 vvdw = _mm_add_ps(vvdw12,vvdw6);
416 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
418 /* Update potential sum for this i atom from the interaction with this j atom. */
419 velec = _mm_andnot_ps(dummy_mask,velec);
420 velecsum = _mm_add_ps(velecsum,velec);
421 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
422 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
424 fscal = _mm_add_ps(felec,fvdw);
426 fscal = _mm_andnot_ps(dummy_mask,fscal);
428 /* Update vectorial force */
429 fix0 = _mm_macc_ps(dx00,fscal,fix0);
430 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
431 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
433 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
434 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
435 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
436 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
437 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
438 _mm_mul_ps(dx00,fscal),
439 _mm_mul_ps(dy00,fscal),
440 _mm_mul_ps(dz00,fscal));
442 /* Inner loop uses 64 flops */
445 /* End of innermost loop */
447 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
448 f+i_coord_offset,fshift+i_shift_offset);
451 /* Update potential energies */
452 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
453 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
455 /* Increment number of inner iterations */
456 inneriter += j_index_end - j_index_start;
458 /* Outer loop uses 9 flops */
461 /* Increment number of outer iterations */
464 /* Update outer/inner flops */
466 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*64);
469 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomP1P1_F_avx_128_fma_single
470 * Electrostatics interaction: Ewald
471 * VdW interaction: CubicSplineTable
472 * Geometry: Particle-Particle
473 * Calculate force/pot: Force
476 nb_kernel_ElecEw_VdwCSTab_GeomP1P1_F_avx_128_fma_single
477 (t_nblist * gmx_restrict nlist,
478 rvec * gmx_restrict xx,
479 rvec * gmx_restrict ff,
480 t_forcerec * gmx_restrict fr,
481 t_mdatoms * gmx_restrict mdatoms,
482 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
483 t_nrnb * gmx_restrict nrnb)
485 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
486 * just 0 for non-waters.
487 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
488 * jnr indices corresponding to data put in the four positions in the SIMD register.
490 int i_shift_offset,i_coord_offset,outeriter,inneriter;
491 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
492 int jnrA,jnrB,jnrC,jnrD;
493 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
494 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
495 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
497 real *shiftvec,*fshift,*x,*f;
498 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
500 __m128 fscal,rcutoff,rcutoff2,jidxall;
502 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
503 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
504 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
505 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
506 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
509 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
512 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
513 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
515 __m128i ifour = _mm_set1_epi32(4);
516 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
519 __m128 ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
520 __m128 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
522 __m128 dummy_mask,cutoff_mask;
523 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
524 __m128 one = _mm_set1_ps(1.0);
525 __m128 two = _mm_set1_ps(2.0);
531 jindex = nlist->jindex;
533 shiftidx = nlist->shift;
535 shiftvec = fr->shift_vec[0];
536 fshift = fr->fshift[0];
537 facel = _mm_set1_ps(fr->epsfac);
538 charge = mdatoms->chargeA;
539 nvdwtype = fr->ntype;
541 vdwtype = mdatoms->typeA;
543 vftab = kernel_data->table_vdw->data;
544 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
546 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
547 beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
548 beta2 = _mm_mul_ps(beta,beta);
549 beta3 = _mm_mul_ps(beta,beta2);
550 ewtab = fr->ic->tabq_coul_F;
551 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
552 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
554 /* Avoid stupid compiler warnings */
555 jnrA = jnrB = jnrC = jnrD = 0;
564 for(iidx=0;iidx<4*DIM;iidx++)
569 /* Start outer loop over neighborlists */
570 for(iidx=0; iidx<nri; iidx++)
572 /* Load shift vector for this list */
573 i_shift_offset = DIM*shiftidx[iidx];
575 /* Load limits for loop over neighbors */
576 j_index_start = jindex[iidx];
577 j_index_end = jindex[iidx+1];
579 /* Get outer coordinate index */
581 i_coord_offset = DIM*inr;
583 /* Load i particle coords and add shift vector */
584 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
586 fix0 = _mm_setzero_ps();
587 fiy0 = _mm_setzero_ps();
588 fiz0 = _mm_setzero_ps();
590 /* Load parameters for i particles */
591 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
592 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
594 /* Start inner kernel loop */
595 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
598 /* Get j neighbor index, and coordinate index */
603 j_coord_offsetA = DIM*jnrA;
604 j_coord_offsetB = DIM*jnrB;
605 j_coord_offsetC = DIM*jnrC;
606 j_coord_offsetD = DIM*jnrD;
608 /* load j atom coordinates */
609 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
610 x+j_coord_offsetC,x+j_coord_offsetD,
613 /* Calculate displacement vector */
614 dx00 = _mm_sub_ps(ix0,jx0);
615 dy00 = _mm_sub_ps(iy0,jy0);
616 dz00 = _mm_sub_ps(iz0,jz0);
618 /* Calculate squared distance and things based on it */
619 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
621 rinv00 = gmx_mm_invsqrt_ps(rsq00);
623 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
625 /* Load parameters for j particles */
626 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
627 charge+jnrC+0,charge+jnrD+0);
628 vdwjidx0A = 2*vdwtype[jnrA+0];
629 vdwjidx0B = 2*vdwtype[jnrB+0];
630 vdwjidx0C = 2*vdwtype[jnrC+0];
631 vdwjidx0D = 2*vdwtype[jnrD+0];
633 /**************************
634 * CALCULATE INTERACTIONS *
635 **************************/
637 r00 = _mm_mul_ps(rsq00,rinv00);
639 /* Compute parameters for interactions between i and j atoms */
640 qq00 = _mm_mul_ps(iq0,jq0);
641 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
642 vdwparam+vdwioffset0+vdwjidx0B,
643 vdwparam+vdwioffset0+vdwjidx0C,
644 vdwparam+vdwioffset0+vdwjidx0D,
647 /* Calculate table index by multiplying r with table scale and truncate to integer */
648 rt = _mm_mul_ps(r00,vftabscale);
649 vfitab = _mm_cvttps_epi32(rt);
651 vfeps = _mm_frcz_ps(rt);
653 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
655 twovfeps = _mm_add_ps(vfeps,vfeps);
656 vfitab = _mm_slli_epi32(vfitab,3);
658 /* EWALD ELECTROSTATICS */
660 /* Analytical PME correction */
661 zeta2 = _mm_mul_ps(beta2,rsq00);
662 rinv3 = _mm_mul_ps(rinvsq00,rinv00);
663 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
664 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
665 felec = _mm_mul_ps(qq00,felec);
667 /* CUBIC SPLINE TABLE DISPERSION */
668 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
669 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
670 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
671 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
672 _MM_TRANSPOSE4_PS(Y,F,G,H);
673 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
674 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
675 fvdw6 = _mm_mul_ps(c6_00,FF);
677 /* CUBIC SPLINE TABLE REPULSION */
678 vfitab = _mm_add_epi32(vfitab,ifour);
679 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
680 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
681 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
682 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
683 _MM_TRANSPOSE4_PS(Y,F,G,H);
684 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
685 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
686 fvdw12 = _mm_mul_ps(c12_00,FF);
687 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
689 fscal = _mm_add_ps(felec,fvdw);
691 /* Update vectorial force */
692 fix0 = _mm_macc_ps(dx00,fscal,fix0);
693 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
694 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
696 fjptrA = f+j_coord_offsetA;
697 fjptrB = f+j_coord_offsetB;
698 fjptrC = f+j_coord_offsetC;
699 fjptrD = f+j_coord_offsetD;
700 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
701 _mm_mul_ps(dx00,fscal),
702 _mm_mul_ps(dy00,fscal),
703 _mm_mul_ps(dz00,fscal));
705 /* Inner loop uses 54 flops */
711 /* Get j neighbor index, and coordinate index */
712 jnrlistA = jjnr[jidx];
713 jnrlistB = jjnr[jidx+1];
714 jnrlistC = jjnr[jidx+2];
715 jnrlistD = jjnr[jidx+3];
716 /* Sign of each element will be negative for non-real atoms.
717 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
718 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
720 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
721 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
722 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
723 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
724 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
725 j_coord_offsetA = DIM*jnrA;
726 j_coord_offsetB = DIM*jnrB;
727 j_coord_offsetC = DIM*jnrC;
728 j_coord_offsetD = DIM*jnrD;
730 /* load j atom coordinates */
731 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
732 x+j_coord_offsetC,x+j_coord_offsetD,
735 /* Calculate displacement vector */
736 dx00 = _mm_sub_ps(ix0,jx0);
737 dy00 = _mm_sub_ps(iy0,jy0);
738 dz00 = _mm_sub_ps(iz0,jz0);
740 /* Calculate squared distance and things based on it */
741 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
743 rinv00 = gmx_mm_invsqrt_ps(rsq00);
745 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
747 /* Load parameters for j particles */
748 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
749 charge+jnrC+0,charge+jnrD+0);
750 vdwjidx0A = 2*vdwtype[jnrA+0];
751 vdwjidx0B = 2*vdwtype[jnrB+0];
752 vdwjidx0C = 2*vdwtype[jnrC+0];
753 vdwjidx0D = 2*vdwtype[jnrD+0];
755 /**************************
756 * CALCULATE INTERACTIONS *
757 **************************/
759 r00 = _mm_mul_ps(rsq00,rinv00);
760 r00 = _mm_andnot_ps(dummy_mask,r00);
762 /* Compute parameters for interactions between i and j atoms */
763 qq00 = _mm_mul_ps(iq0,jq0);
764 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
765 vdwparam+vdwioffset0+vdwjidx0B,
766 vdwparam+vdwioffset0+vdwjidx0C,
767 vdwparam+vdwioffset0+vdwjidx0D,
770 /* Calculate table index by multiplying r with table scale and truncate to integer */
771 rt = _mm_mul_ps(r00,vftabscale);
772 vfitab = _mm_cvttps_epi32(rt);
774 vfeps = _mm_frcz_ps(rt);
776 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
778 twovfeps = _mm_add_ps(vfeps,vfeps);
779 vfitab = _mm_slli_epi32(vfitab,3);
781 /* EWALD ELECTROSTATICS */
783 /* Analytical PME correction */
784 zeta2 = _mm_mul_ps(beta2,rsq00);
785 rinv3 = _mm_mul_ps(rinvsq00,rinv00);
786 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
787 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
788 felec = _mm_mul_ps(qq00,felec);
790 /* CUBIC SPLINE TABLE DISPERSION */
791 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
792 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
793 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
794 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
795 _MM_TRANSPOSE4_PS(Y,F,G,H);
796 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
797 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
798 fvdw6 = _mm_mul_ps(c6_00,FF);
800 /* CUBIC SPLINE TABLE REPULSION */
801 vfitab = _mm_add_epi32(vfitab,ifour);
802 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
803 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
804 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
805 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
806 _MM_TRANSPOSE4_PS(Y,F,G,H);
807 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
808 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
809 fvdw12 = _mm_mul_ps(c12_00,FF);
810 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
812 fscal = _mm_add_ps(felec,fvdw);
814 fscal = _mm_andnot_ps(dummy_mask,fscal);
816 /* Update vectorial force */
817 fix0 = _mm_macc_ps(dx00,fscal,fix0);
818 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
819 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
821 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
822 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
823 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
824 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
825 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
826 _mm_mul_ps(dx00,fscal),
827 _mm_mul_ps(dy00,fscal),
828 _mm_mul_ps(dz00,fscal));
830 /* Inner loop uses 55 flops */
833 /* End of innermost loop */
835 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
836 f+i_coord_offset,fshift+i_shift_offset);
838 /* Increment number of inner iterations */
839 inneriter += j_index_end - j_index_start;
841 /* Outer loop uses 7 flops */
844 /* Increment number of outer iterations */
847 /* Update outer/inner flops */
849 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*55);