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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_ElecCSTab_VdwCSTab_GeomW3P1_VF_avx_128_fma_single
52 * Electrostatics interaction: CubicSplineTable
53 * VdW interaction: CubicSplineTable
54 * Geometry: Water3-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_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;
86 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
88 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
89 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
90 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
91 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
92 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
93 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
94 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
97 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
100 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
101 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
103 __m128i ifour = _mm_set1_epi32(4);
104 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
106 __m128 dummy_mask,cutoff_mask;
107 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
108 __m128 one = _mm_set1_ps(1.0);
109 __m128 two = _mm_set1_ps(2.0);
115 jindex = nlist->jindex;
117 shiftidx = nlist->shift;
119 shiftvec = fr->shift_vec[0];
120 fshift = fr->fshift[0];
121 facel = _mm_set1_ps(fr->epsfac);
122 charge = mdatoms->chargeA;
123 nvdwtype = fr->ntype;
125 vdwtype = mdatoms->typeA;
127 vftab = kernel_data->table_elec_vdw->data;
128 vftabscale = _mm_set1_ps(kernel_data->table_elec_vdw->scale);
130 /* Setup water-specific parameters */
131 inr = nlist->iinr[0];
132 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
133 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
134 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
135 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
137 /* Avoid stupid compiler warnings */
138 jnrA = jnrB = jnrC = jnrD = 0;
147 for(iidx=0;iidx<4*DIM;iidx++)
152 /* Start outer loop over neighborlists */
153 for(iidx=0; iidx<nri; iidx++)
155 /* Load shift vector for this list */
156 i_shift_offset = DIM*shiftidx[iidx];
158 /* Load limits for loop over neighbors */
159 j_index_start = jindex[iidx];
160 j_index_end = jindex[iidx+1];
162 /* Get outer coordinate index */
164 i_coord_offset = DIM*inr;
166 /* Load i particle coords and add shift vector */
167 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
168 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
170 fix0 = _mm_setzero_ps();
171 fiy0 = _mm_setzero_ps();
172 fiz0 = _mm_setzero_ps();
173 fix1 = _mm_setzero_ps();
174 fiy1 = _mm_setzero_ps();
175 fiz1 = _mm_setzero_ps();
176 fix2 = _mm_setzero_ps();
177 fiy2 = _mm_setzero_ps();
178 fiz2 = _mm_setzero_ps();
180 /* Reset potential sums */
181 velecsum = _mm_setzero_ps();
182 vvdwsum = _mm_setzero_ps();
184 /* Start inner kernel loop */
185 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
188 /* Get j neighbor index, and coordinate index */
193 j_coord_offsetA = DIM*jnrA;
194 j_coord_offsetB = DIM*jnrB;
195 j_coord_offsetC = DIM*jnrC;
196 j_coord_offsetD = DIM*jnrD;
198 /* load j atom coordinates */
199 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
200 x+j_coord_offsetC,x+j_coord_offsetD,
203 /* Calculate displacement vector */
204 dx00 = _mm_sub_ps(ix0,jx0);
205 dy00 = _mm_sub_ps(iy0,jy0);
206 dz00 = _mm_sub_ps(iz0,jz0);
207 dx10 = _mm_sub_ps(ix1,jx0);
208 dy10 = _mm_sub_ps(iy1,jy0);
209 dz10 = _mm_sub_ps(iz1,jz0);
210 dx20 = _mm_sub_ps(ix2,jx0);
211 dy20 = _mm_sub_ps(iy2,jy0);
212 dz20 = _mm_sub_ps(iz2,jz0);
214 /* Calculate squared distance and things based on it */
215 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
216 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
217 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
219 rinv00 = gmx_mm_invsqrt_ps(rsq00);
220 rinv10 = gmx_mm_invsqrt_ps(rsq10);
221 rinv20 = gmx_mm_invsqrt_ps(rsq20);
223 /* Load parameters for j particles */
224 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
225 charge+jnrC+0,charge+jnrD+0);
226 vdwjidx0A = 2*vdwtype[jnrA+0];
227 vdwjidx0B = 2*vdwtype[jnrB+0];
228 vdwjidx0C = 2*vdwtype[jnrC+0];
229 vdwjidx0D = 2*vdwtype[jnrD+0];
231 fjx0 = _mm_setzero_ps();
232 fjy0 = _mm_setzero_ps();
233 fjz0 = _mm_setzero_ps();
235 /**************************
236 * CALCULATE INTERACTIONS *
237 **************************/
239 r00 = _mm_mul_ps(rsq00,rinv00);
241 /* Compute parameters for interactions between i and j atoms */
242 qq00 = _mm_mul_ps(iq0,jq0);
243 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
244 vdwparam+vdwioffset0+vdwjidx0B,
245 vdwparam+vdwioffset0+vdwjidx0C,
246 vdwparam+vdwioffset0+vdwjidx0D,
249 /* Calculate table index by multiplying r with table scale and truncate to integer */
250 rt = _mm_mul_ps(r00,vftabscale);
251 vfitab = _mm_cvttps_epi32(rt);
253 vfeps = _mm_frcz_ps(rt);
255 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
257 twovfeps = _mm_add_ps(vfeps,vfeps);
258 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
260 /* CUBIC SPLINE TABLE ELECTROSTATICS */
261 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
262 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
263 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
264 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
265 _MM_TRANSPOSE4_PS(Y,F,G,H);
266 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
267 VV = _mm_macc_ps(vfeps,Fp,Y);
268 velec = _mm_mul_ps(qq00,VV);
269 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
270 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
272 /* CUBIC SPLINE TABLE DISPERSION */
273 vfitab = _mm_add_epi32(vfitab,ifour);
274 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
275 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
276 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
277 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
278 _MM_TRANSPOSE4_PS(Y,F,G,H);
279 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
280 VV = _mm_macc_ps(vfeps,Fp,Y);
281 vvdw6 = _mm_mul_ps(c6_00,VV);
282 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
283 fvdw6 = _mm_mul_ps(c6_00,FF);
285 /* CUBIC SPLINE TABLE REPULSION */
286 vfitab = _mm_add_epi32(vfitab,ifour);
287 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
288 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
289 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
290 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
291 _MM_TRANSPOSE4_PS(Y,F,G,H);
292 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
293 VV = _mm_macc_ps(vfeps,Fp,Y);
294 vvdw12 = _mm_mul_ps(c12_00,VV);
295 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
296 fvdw12 = _mm_mul_ps(c12_00,FF);
297 vvdw = _mm_add_ps(vvdw12,vvdw6);
298 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
300 /* Update potential sum for this i atom from the interaction with this j atom. */
301 velecsum = _mm_add_ps(velecsum,velec);
302 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
304 fscal = _mm_add_ps(felec,fvdw);
306 /* Update vectorial force */
307 fix0 = _mm_macc_ps(dx00,fscal,fix0);
308 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
309 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
311 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
312 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
313 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
315 /**************************
316 * CALCULATE INTERACTIONS *
317 **************************/
319 r10 = _mm_mul_ps(rsq10,rinv10);
321 /* Compute parameters for interactions between i and j atoms */
322 qq10 = _mm_mul_ps(iq1,jq0);
324 /* Calculate table index by multiplying r with table scale and truncate to integer */
325 rt = _mm_mul_ps(r10,vftabscale);
326 vfitab = _mm_cvttps_epi32(rt);
328 vfeps = _mm_frcz_ps(rt);
330 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
332 twovfeps = _mm_add_ps(vfeps,vfeps);
333 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
335 /* CUBIC SPLINE TABLE ELECTROSTATICS */
336 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
337 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
338 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
339 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
340 _MM_TRANSPOSE4_PS(Y,F,G,H);
341 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
342 VV = _mm_macc_ps(vfeps,Fp,Y);
343 velec = _mm_mul_ps(qq10,VV);
344 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
345 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
347 /* Update potential sum for this i atom from the interaction with this j atom. */
348 velecsum = _mm_add_ps(velecsum,velec);
352 /* Update vectorial force */
353 fix1 = _mm_macc_ps(dx10,fscal,fix1);
354 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
355 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
357 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
358 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
359 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
361 /**************************
362 * CALCULATE INTERACTIONS *
363 **************************/
365 r20 = _mm_mul_ps(rsq20,rinv20);
367 /* Compute parameters for interactions between i and j atoms */
368 qq20 = _mm_mul_ps(iq2,jq0);
370 /* Calculate table index by multiplying r with table scale and truncate to integer */
371 rt = _mm_mul_ps(r20,vftabscale);
372 vfitab = _mm_cvttps_epi32(rt);
374 vfeps = _mm_frcz_ps(rt);
376 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
378 twovfeps = _mm_add_ps(vfeps,vfeps);
379 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
381 /* CUBIC SPLINE TABLE ELECTROSTATICS */
382 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
383 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
384 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
385 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
386 _MM_TRANSPOSE4_PS(Y,F,G,H);
387 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
388 VV = _mm_macc_ps(vfeps,Fp,Y);
389 velec = _mm_mul_ps(qq20,VV);
390 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
391 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
393 /* Update potential sum for this i atom from the interaction with this j atom. */
394 velecsum = _mm_add_ps(velecsum,velec);
398 /* Update vectorial force */
399 fix2 = _mm_macc_ps(dx20,fscal,fix2);
400 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
401 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
403 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
404 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
405 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
407 fjptrA = f+j_coord_offsetA;
408 fjptrB = f+j_coord_offsetB;
409 fjptrC = f+j_coord_offsetC;
410 fjptrD = f+j_coord_offsetD;
412 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
414 /* Inner loop uses 168 flops */
420 /* Get j neighbor index, and coordinate index */
421 jnrlistA = jjnr[jidx];
422 jnrlistB = jjnr[jidx+1];
423 jnrlistC = jjnr[jidx+2];
424 jnrlistD = jjnr[jidx+3];
425 /* Sign of each element will be negative for non-real atoms.
426 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
427 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
429 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
430 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
431 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
432 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
433 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
434 j_coord_offsetA = DIM*jnrA;
435 j_coord_offsetB = DIM*jnrB;
436 j_coord_offsetC = DIM*jnrC;
437 j_coord_offsetD = DIM*jnrD;
439 /* load j atom coordinates */
440 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
441 x+j_coord_offsetC,x+j_coord_offsetD,
444 /* Calculate displacement vector */
445 dx00 = _mm_sub_ps(ix0,jx0);
446 dy00 = _mm_sub_ps(iy0,jy0);
447 dz00 = _mm_sub_ps(iz0,jz0);
448 dx10 = _mm_sub_ps(ix1,jx0);
449 dy10 = _mm_sub_ps(iy1,jy0);
450 dz10 = _mm_sub_ps(iz1,jz0);
451 dx20 = _mm_sub_ps(ix2,jx0);
452 dy20 = _mm_sub_ps(iy2,jy0);
453 dz20 = _mm_sub_ps(iz2,jz0);
455 /* Calculate squared distance and things based on it */
456 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
457 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
458 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
460 rinv00 = gmx_mm_invsqrt_ps(rsq00);
461 rinv10 = gmx_mm_invsqrt_ps(rsq10);
462 rinv20 = gmx_mm_invsqrt_ps(rsq20);
464 /* Load parameters for j particles */
465 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
466 charge+jnrC+0,charge+jnrD+0);
467 vdwjidx0A = 2*vdwtype[jnrA+0];
468 vdwjidx0B = 2*vdwtype[jnrB+0];
469 vdwjidx0C = 2*vdwtype[jnrC+0];
470 vdwjidx0D = 2*vdwtype[jnrD+0];
472 fjx0 = _mm_setzero_ps();
473 fjy0 = _mm_setzero_ps();
474 fjz0 = _mm_setzero_ps();
476 /**************************
477 * CALCULATE INTERACTIONS *
478 **************************/
480 r00 = _mm_mul_ps(rsq00,rinv00);
481 r00 = _mm_andnot_ps(dummy_mask,r00);
483 /* Compute parameters for interactions between i and j atoms */
484 qq00 = _mm_mul_ps(iq0,jq0);
485 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
486 vdwparam+vdwioffset0+vdwjidx0B,
487 vdwparam+vdwioffset0+vdwjidx0C,
488 vdwparam+vdwioffset0+vdwjidx0D,
491 /* Calculate table index by multiplying r with table scale and truncate to integer */
492 rt = _mm_mul_ps(r00,vftabscale);
493 vfitab = _mm_cvttps_epi32(rt);
495 vfeps = _mm_frcz_ps(rt);
497 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
499 twovfeps = _mm_add_ps(vfeps,vfeps);
500 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
502 /* CUBIC SPLINE TABLE ELECTROSTATICS */
503 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
504 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
505 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
506 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
507 _MM_TRANSPOSE4_PS(Y,F,G,H);
508 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
509 VV = _mm_macc_ps(vfeps,Fp,Y);
510 velec = _mm_mul_ps(qq00,VV);
511 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
512 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
514 /* CUBIC SPLINE TABLE DISPERSION */
515 vfitab = _mm_add_epi32(vfitab,ifour);
516 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
517 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
518 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
519 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
520 _MM_TRANSPOSE4_PS(Y,F,G,H);
521 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
522 VV = _mm_macc_ps(vfeps,Fp,Y);
523 vvdw6 = _mm_mul_ps(c6_00,VV);
524 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
525 fvdw6 = _mm_mul_ps(c6_00,FF);
527 /* CUBIC SPLINE TABLE REPULSION */
528 vfitab = _mm_add_epi32(vfitab,ifour);
529 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
530 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
531 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
532 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
533 _MM_TRANSPOSE4_PS(Y,F,G,H);
534 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
535 VV = _mm_macc_ps(vfeps,Fp,Y);
536 vvdw12 = _mm_mul_ps(c12_00,VV);
537 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
538 fvdw12 = _mm_mul_ps(c12_00,FF);
539 vvdw = _mm_add_ps(vvdw12,vvdw6);
540 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
542 /* Update potential sum for this i atom from the interaction with this j atom. */
543 velec = _mm_andnot_ps(dummy_mask,velec);
544 velecsum = _mm_add_ps(velecsum,velec);
545 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
546 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
548 fscal = _mm_add_ps(felec,fvdw);
550 fscal = _mm_andnot_ps(dummy_mask,fscal);
552 /* Update vectorial force */
553 fix0 = _mm_macc_ps(dx00,fscal,fix0);
554 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
555 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
557 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
558 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
559 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
561 /**************************
562 * CALCULATE INTERACTIONS *
563 **************************/
565 r10 = _mm_mul_ps(rsq10,rinv10);
566 r10 = _mm_andnot_ps(dummy_mask,r10);
568 /* Compute parameters for interactions between i and j atoms */
569 qq10 = _mm_mul_ps(iq1,jq0);
571 /* Calculate table index by multiplying r with table scale and truncate to integer */
572 rt = _mm_mul_ps(r10,vftabscale);
573 vfitab = _mm_cvttps_epi32(rt);
575 vfeps = _mm_frcz_ps(rt);
577 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
579 twovfeps = _mm_add_ps(vfeps,vfeps);
580 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
582 /* CUBIC SPLINE TABLE ELECTROSTATICS */
583 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
584 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
585 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
586 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
587 _MM_TRANSPOSE4_PS(Y,F,G,H);
588 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
589 VV = _mm_macc_ps(vfeps,Fp,Y);
590 velec = _mm_mul_ps(qq10,VV);
591 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
592 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
594 /* Update potential sum for this i atom from the interaction with this j atom. */
595 velec = _mm_andnot_ps(dummy_mask,velec);
596 velecsum = _mm_add_ps(velecsum,velec);
600 fscal = _mm_andnot_ps(dummy_mask,fscal);
602 /* Update vectorial force */
603 fix1 = _mm_macc_ps(dx10,fscal,fix1);
604 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
605 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
607 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
608 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
609 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
611 /**************************
612 * CALCULATE INTERACTIONS *
613 **************************/
615 r20 = _mm_mul_ps(rsq20,rinv20);
616 r20 = _mm_andnot_ps(dummy_mask,r20);
618 /* Compute parameters for interactions between i and j atoms */
619 qq20 = _mm_mul_ps(iq2,jq0);
621 /* Calculate table index by multiplying r with table scale and truncate to integer */
622 rt = _mm_mul_ps(r20,vftabscale);
623 vfitab = _mm_cvttps_epi32(rt);
625 vfeps = _mm_frcz_ps(rt);
627 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
629 twovfeps = _mm_add_ps(vfeps,vfeps);
630 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
632 /* CUBIC SPLINE TABLE ELECTROSTATICS */
633 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
634 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
635 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
636 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
637 _MM_TRANSPOSE4_PS(Y,F,G,H);
638 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
639 VV = _mm_macc_ps(vfeps,Fp,Y);
640 velec = _mm_mul_ps(qq20,VV);
641 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
642 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
644 /* Update potential sum for this i atom from the interaction with this j atom. */
645 velec = _mm_andnot_ps(dummy_mask,velec);
646 velecsum = _mm_add_ps(velecsum,velec);
650 fscal = _mm_andnot_ps(dummy_mask,fscal);
652 /* Update vectorial force */
653 fix2 = _mm_macc_ps(dx20,fscal,fix2);
654 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
655 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
657 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
658 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
659 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
661 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
662 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
663 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
664 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
666 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
668 /* Inner loop uses 171 flops */
671 /* End of innermost loop */
673 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
674 f+i_coord_offset,fshift+i_shift_offset);
677 /* Update potential energies */
678 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
679 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
681 /* Increment number of inner iterations */
682 inneriter += j_index_end - j_index_start;
684 /* Outer loop uses 20 flops */
687 /* Increment number of outer iterations */
690 /* Update outer/inner flops */
692 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*171);
695 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_F_avx_128_fma_single
696 * Electrostatics interaction: CubicSplineTable
697 * VdW interaction: CubicSplineTable
698 * Geometry: Water3-Particle
699 * Calculate force/pot: Force
702 nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_F_avx_128_fma_single
703 (t_nblist * gmx_restrict nlist,
704 rvec * gmx_restrict xx,
705 rvec * gmx_restrict ff,
706 t_forcerec * gmx_restrict fr,
707 t_mdatoms * gmx_restrict mdatoms,
708 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
709 t_nrnb * gmx_restrict nrnb)
711 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
712 * just 0 for non-waters.
713 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
714 * jnr indices corresponding to data put in the four positions in the SIMD register.
716 int i_shift_offset,i_coord_offset,outeriter,inneriter;
717 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
718 int jnrA,jnrB,jnrC,jnrD;
719 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
720 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
721 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
723 real *shiftvec,*fshift,*x,*f;
724 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
726 __m128 fscal,rcutoff,rcutoff2,jidxall;
728 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
730 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
732 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
733 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
734 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
735 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
736 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
737 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
738 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
741 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
744 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
745 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
747 __m128i ifour = _mm_set1_epi32(4);
748 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
750 __m128 dummy_mask,cutoff_mask;
751 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
752 __m128 one = _mm_set1_ps(1.0);
753 __m128 two = _mm_set1_ps(2.0);
759 jindex = nlist->jindex;
761 shiftidx = nlist->shift;
763 shiftvec = fr->shift_vec[0];
764 fshift = fr->fshift[0];
765 facel = _mm_set1_ps(fr->epsfac);
766 charge = mdatoms->chargeA;
767 nvdwtype = fr->ntype;
769 vdwtype = mdatoms->typeA;
771 vftab = kernel_data->table_elec_vdw->data;
772 vftabscale = _mm_set1_ps(kernel_data->table_elec_vdw->scale);
774 /* Setup water-specific parameters */
775 inr = nlist->iinr[0];
776 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
777 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
778 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
779 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
781 /* Avoid stupid compiler warnings */
782 jnrA = jnrB = jnrC = jnrD = 0;
791 for(iidx=0;iidx<4*DIM;iidx++)
796 /* Start outer loop over neighborlists */
797 for(iidx=0; iidx<nri; iidx++)
799 /* Load shift vector for this list */
800 i_shift_offset = DIM*shiftidx[iidx];
802 /* Load limits for loop over neighbors */
803 j_index_start = jindex[iidx];
804 j_index_end = jindex[iidx+1];
806 /* Get outer coordinate index */
808 i_coord_offset = DIM*inr;
810 /* Load i particle coords and add shift vector */
811 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
812 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
814 fix0 = _mm_setzero_ps();
815 fiy0 = _mm_setzero_ps();
816 fiz0 = _mm_setzero_ps();
817 fix1 = _mm_setzero_ps();
818 fiy1 = _mm_setzero_ps();
819 fiz1 = _mm_setzero_ps();
820 fix2 = _mm_setzero_ps();
821 fiy2 = _mm_setzero_ps();
822 fiz2 = _mm_setzero_ps();
824 /* Start inner kernel loop */
825 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
828 /* Get j neighbor index, and coordinate index */
833 j_coord_offsetA = DIM*jnrA;
834 j_coord_offsetB = DIM*jnrB;
835 j_coord_offsetC = DIM*jnrC;
836 j_coord_offsetD = DIM*jnrD;
838 /* load j atom coordinates */
839 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
840 x+j_coord_offsetC,x+j_coord_offsetD,
843 /* Calculate displacement vector */
844 dx00 = _mm_sub_ps(ix0,jx0);
845 dy00 = _mm_sub_ps(iy0,jy0);
846 dz00 = _mm_sub_ps(iz0,jz0);
847 dx10 = _mm_sub_ps(ix1,jx0);
848 dy10 = _mm_sub_ps(iy1,jy0);
849 dz10 = _mm_sub_ps(iz1,jz0);
850 dx20 = _mm_sub_ps(ix2,jx0);
851 dy20 = _mm_sub_ps(iy2,jy0);
852 dz20 = _mm_sub_ps(iz2,jz0);
854 /* Calculate squared distance and things based on it */
855 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
856 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
857 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
859 rinv00 = gmx_mm_invsqrt_ps(rsq00);
860 rinv10 = gmx_mm_invsqrt_ps(rsq10);
861 rinv20 = gmx_mm_invsqrt_ps(rsq20);
863 /* Load parameters for j particles */
864 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
865 charge+jnrC+0,charge+jnrD+0);
866 vdwjidx0A = 2*vdwtype[jnrA+0];
867 vdwjidx0B = 2*vdwtype[jnrB+0];
868 vdwjidx0C = 2*vdwtype[jnrC+0];
869 vdwjidx0D = 2*vdwtype[jnrD+0];
871 fjx0 = _mm_setzero_ps();
872 fjy0 = _mm_setzero_ps();
873 fjz0 = _mm_setzero_ps();
875 /**************************
876 * CALCULATE INTERACTIONS *
877 **************************/
879 r00 = _mm_mul_ps(rsq00,rinv00);
881 /* Compute parameters for interactions between i and j atoms */
882 qq00 = _mm_mul_ps(iq0,jq0);
883 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
884 vdwparam+vdwioffset0+vdwjidx0B,
885 vdwparam+vdwioffset0+vdwjidx0C,
886 vdwparam+vdwioffset0+vdwjidx0D,
889 /* Calculate table index by multiplying r with table scale and truncate to integer */
890 rt = _mm_mul_ps(r00,vftabscale);
891 vfitab = _mm_cvttps_epi32(rt);
893 vfeps = _mm_frcz_ps(rt);
895 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
897 twovfeps = _mm_add_ps(vfeps,vfeps);
898 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
900 /* CUBIC SPLINE TABLE ELECTROSTATICS */
901 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
902 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
903 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
904 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
905 _MM_TRANSPOSE4_PS(Y,F,G,H);
906 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
907 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
908 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
910 /* CUBIC SPLINE TABLE DISPERSION */
911 vfitab = _mm_add_epi32(vfitab,ifour);
912 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
913 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
914 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
915 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
916 _MM_TRANSPOSE4_PS(Y,F,G,H);
917 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
918 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
919 fvdw6 = _mm_mul_ps(c6_00,FF);
921 /* CUBIC SPLINE TABLE REPULSION */
922 vfitab = _mm_add_epi32(vfitab,ifour);
923 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
924 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
925 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
926 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
927 _MM_TRANSPOSE4_PS(Y,F,G,H);
928 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
929 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
930 fvdw12 = _mm_mul_ps(c12_00,FF);
931 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
933 fscal = _mm_add_ps(felec,fvdw);
935 /* Update vectorial force */
936 fix0 = _mm_macc_ps(dx00,fscal,fix0);
937 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
938 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
940 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
941 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
942 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
944 /**************************
945 * CALCULATE INTERACTIONS *
946 **************************/
948 r10 = _mm_mul_ps(rsq10,rinv10);
950 /* Compute parameters for interactions between i and j atoms */
951 qq10 = _mm_mul_ps(iq1,jq0);
953 /* Calculate table index by multiplying r with table scale and truncate to integer */
954 rt = _mm_mul_ps(r10,vftabscale);
955 vfitab = _mm_cvttps_epi32(rt);
957 vfeps = _mm_frcz_ps(rt);
959 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
961 twovfeps = _mm_add_ps(vfeps,vfeps);
962 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
964 /* CUBIC SPLINE TABLE ELECTROSTATICS */
965 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
966 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
967 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
968 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
969 _MM_TRANSPOSE4_PS(Y,F,G,H);
970 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
971 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
972 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
976 /* Update vectorial force */
977 fix1 = _mm_macc_ps(dx10,fscal,fix1);
978 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
979 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
981 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
982 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
983 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
985 /**************************
986 * CALCULATE INTERACTIONS *
987 **************************/
989 r20 = _mm_mul_ps(rsq20,rinv20);
991 /* Compute parameters for interactions between i and j atoms */
992 qq20 = _mm_mul_ps(iq2,jq0);
994 /* Calculate table index by multiplying r with table scale and truncate to integer */
995 rt = _mm_mul_ps(r20,vftabscale);
996 vfitab = _mm_cvttps_epi32(rt);
998 vfeps = _mm_frcz_ps(rt);
1000 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1002 twovfeps = _mm_add_ps(vfeps,vfeps);
1003 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1005 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1006 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1007 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1008 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1009 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1010 _MM_TRANSPOSE4_PS(Y,F,G,H);
1011 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1012 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1013 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
1017 /* Update vectorial force */
1018 fix2 = _mm_macc_ps(dx20,fscal,fix2);
1019 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
1020 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
1022 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
1023 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
1024 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
1026 fjptrA = f+j_coord_offsetA;
1027 fjptrB = f+j_coord_offsetB;
1028 fjptrC = f+j_coord_offsetC;
1029 fjptrD = f+j_coord_offsetD;
1031 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1033 /* Inner loop uses 148 flops */
1036 if(jidx<j_index_end)
1039 /* Get j neighbor index, and coordinate index */
1040 jnrlistA = jjnr[jidx];
1041 jnrlistB = jjnr[jidx+1];
1042 jnrlistC = jjnr[jidx+2];
1043 jnrlistD = jjnr[jidx+3];
1044 /* Sign of each element will be negative for non-real atoms.
1045 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1046 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1048 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1049 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1050 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1051 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1052 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1053 j_coord_offsetA = DIM*jnrA;
1054 j_coord_offsetB = DIM*jnrB;
1055 j_coord_offsetC = DIM*jnrC;
1056 j_coord_offsetD = DIM*jnrD;
1058 /* load j atom coordinates */
1059 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1060 x+j_coord_offsetC,x+j_coord_offsetD,
1063 /* Calculate displacement vector */
1064 dx00 = _mm_sub_ps(ix0,jx0);
1065 dy00 = _mm_sub_ps(iy0,jy0);
1066 dz00 = _mm_sub_ps(iz0,jz0);
1067 dx10 = _mm_sub_ps(ix1,jx0);
1068 dy10 = _mm_sub_ps(iy1,jy0);
1069 dz10 = _mm_sub_ps(iz1,jz0);
1070 dx20 = _mm_sub_ps(ix2,jx0);
1071 dy20 = _mm_sub_ps(iy2,jy0);
1072 dz20 = _mm_sub_ps(iz2,jz0);
1074 /* Calculate squared distance and things based on it */
1075 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1076 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1077 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1079 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1080 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1081 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1083 /* Load parameters for j particles */
1084 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1085 charge+jnrC+0,charge+jnrD+0);
1086 vdwjidx0A = 2*vdwtype[jnrA+0];
1087 vdwjidx0B = 2*vdwtype[jnrB+0];
1088 vdwjidx0C = 2*vdwtype[jnrC+0];
1089 vdwjidx0D = 2*vdwtype[jnrD+0];
1091 fjx0 = _mm_setzero_ps();
1092 fjy0 = _mm_setzero_ps();
1093 fjz0 = _mm_setzero_ps();
1095 /**************************
1096 * CALCULATE INTERACTIONS *
1097 **************************/
1099 r00 = _mm_mul_ps(rsq00,rinv00);
1100 r00 = _mm_andnot_ps(dummy_mask,r00);
1102 /* Compute parameters for interactions between i and j atoms */
1103 qq00 = _mm_mul_ps(iq0,jq0);
1104 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1105 vdwparam+vdwioffset0+vdwjidx0B,
1106 vdwparam+vdwioffset0+vdwjidx0C,
1107 vdwparam+vdwioffset0+vdwjidx0D,
1110 /* Calculate table index by multiplying r with table scale and truncate to integer */
1111 rt = _mm_mul_ps(r00,vftabscale);
1112 vfitab = _mm_cvttps_epi32(rt);
1114 vfeps = _mm_frcz_ps(rt);
1116 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1118 twovfeps = _mm_add_ps(vfeps,vfeps);
1119 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1121 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1122 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1123 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1124 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1125 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1126 _MM_TRANSPOSE4_PS(Y,F,G,H);
1127 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1128 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1129 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
1131 /* CUBIC SPLINE TABLE DISPERSION */
1132 vfitab = _mm_add_epi32(vfitab,ifour);
1133 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1134 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1135 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1136 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1137 _MM_TRANSPOSE4_PS(Y,F,G,H);
1138 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1139 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1140 fvdw6 = _mm_mul_ps(c6_00,FF);
1142 /* CUBIC SPLINE TABLE REPULSION */
1143 vfitab = _mm_add_epi32(vfitab,ifour);
1144 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1145 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1146 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1147 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1148 _MM_TRANSPOSE4_PS(Y,F,G,H);
1149 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1150 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1151 fvdw12 = _mm_mul_ps(c12_00,FF);
1152 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1154 fscal = _mm_add_ps(felec,fvdw);
1156 fscal = _mm_andnot_ps(dummy_mask,fscal);
1158 /* Update vectorial force */
1159 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1160 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1161 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1163 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1164 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1165 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1167 /**************************
1168 * CALCULATE INTERACTIONS *
1169 **************************/
1171 r10 = _mm_mul_ps(rsq10,rinv10);
1172 r10 = _mm_andnot_ps(dummy_mask,r10);
1174 /* Compute parameters for interactions between i and j atoms */
1175 qq10 = _mm_mul_ps(iq1,jq0);
1177 /* Calculate table index by multiplying r with table scale and truncate to integer */
1178 rt = _mm_mul_ps(r10,vftabscale);
1179 vfitab = _mm_cvttps_epi32(rt);
1181 vfeps = _mm_frcz_ps(rt);
1183 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1185 twovfeps = _mm_add_ps(vfeps,vfeps);
1186 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1188 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1189 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1190 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1191 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1192 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1193 _MM_TRANSPOSE4_PS(Y,F,G,H);
1194 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1195 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1196 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
1200 fscal = _mm_andnot_ps(dummy_mask,fscal);
1202 /* Update vectorial force */
1203 fix1 = _mm_macc_ps(dx10,fscal,fix1);
1204 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
1205 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
1207 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
1208 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
1209 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
1211 /**************************
1212 * CALCULATE INTERACTIONS *
1213 **************************/
1215 r20 = _mm_mul_ps(rsq20,rinv20);
1216 r20 = _mm_andnot_ps(dummy_mask,r20);
1218 /* Compute parameters for interactions between i and j atoms */
1219 qq20 = _mm_mul_ps(iq2,jq0);
1221 /* Calculate table index by multiplying r with table scale and truncate to integer */
1222 rt = _mm_mul_ps(r20,vftabscale);
1223 vfitab = _mm_cvttps_epi32(rt);
1225 vfeps = _mm_frcz_ps(rt);
1227 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1229 twovfeps = _mm_add_ps(vfeps,vfeps);
1230 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1232 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1233 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1234 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1235 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1236 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1237 _MM_TRANSPOSE4_PS(Y,F,G,H);
1238 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1239 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1240 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
1244 fscal = _mm_andnot_ps(dummy_mask,fscal);
1246 /* Update vectorial force */
1247 fix2 = _mm_macc_ps(dx20,fscal,fix2);
1248 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
1249 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
1251 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
1252 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
1253 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
1255 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1256 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1257 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1258 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1260 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1262 /* Inner loop uses 151 flops */
1265 /* End of innermost loop */
1267 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1268 f+i_coord_offset,fshift+i_shift_offset);
1270 /* Increment number of inner iterations */
1271 inneriter += j_index_end - j_index_start;
1273 /* Outer loop uses 18 flops */
1276 /* Increment number of outer iterations */
1279 /* Update outer/inner flops */
1281 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*151);