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36 * Note: this file was generated by the GROMACS avx_128_fma_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
49 #include "gmx_math_x86_avx_128_fma_double.h"
50 #include "kernelutil_x86_avx_128_fma_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwNone_GeomW3P1_VF_avx_128_fma_double
54 * Electrostatics interaction: Ewald
55 * VdW interaction: None
56 * Geometry: Water3-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecEwSw_VdwNone_GeomW3P1_VF_avx_128_fma_double
61 (t_nblist * gmx_restrict nlist,
62 rvec * gmx_restrict xx,
63 rvec * gmx_restrict ff,
64 t_forcerec * gmx_restrict fr,
65 t_mdatoms * gmx_restrict mdatoms,
66 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
67 t_nrnb * gmx_restrict nrnb)
69 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
70 * just 0 for non-waters.
71 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
72 * jnr indices corresponding to data put in the four positions in the SIMD register.
74 int i_shift_offset,i_coord_offset,outeriter,inneriter;
75 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
77 int j_coord_offsetA,j_coord_offsetB;
78 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
80 real *shiftvec,*fshift,*x,*f;
81 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
83 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
85 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
87 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
88 int vdwjidx0A,vdwjidx0B;
89 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
90 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
91 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
92 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
93 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
96 __m128d ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
98 __m128d rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
99 real rswitch_scalar,d_scalar;
100 __m128d dummy_mask,cutoff_mask;
101 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
102 __m128d one = _mm_set1_pd(1.0);
103 __m128d two = _mm_set1_pd(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_pd(fr->epsfac);
116 charge = mdatoms->chargeA;
118 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
119 ewtab = fr->ic->tabq_coul_FDV0;
120 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
121 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
123 /* Setup water-specific parameters */
124 inr = nlist->iinr[0];
125 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
126 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
127 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
129 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
130 rcutoff_scalar = fr->rcoulomb;
131 rcutoff = _mm_set1_pd(rcutoff_scalar);
132 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
134 rswitch_scalar = fr->rcoulomb_switch;
135 rswitch = _mm_set1_pd(rswitch_scalar);
136 /* Setup switch parameters */
137 d_scalar = rcutoff_scalar-rswitch_scalar;
138 d = _mm_set1_pd(d_scalar);
139 swV3 = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
140 swV4 = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
141 swV5 = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
142 swF2 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
143 swF3 = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
144 swF4 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
146 /* Avoid stupid compiler warnings */
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_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
170 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
172 fix0 = _mm_setzero_pd();
173 fiy0 = _mm_setzero_pd();
174 fiz0 = _mm_setzero_pd();
175 fix1 = _mm_setzero_pd();
176 fiy1 = _mm_setzero_pd();
177 fiz1 = _mm_setzero_pd();
178 fix2 = _mm_setzero_pd();
179 fiy2 = _mm_setzero_pd();
180 fiz2 = _mm_setzero_pd();
182 /* Reset potential sums */
183 velecsum = _mm_setzero_pd();
185 /* Start inner kernel loop */
186 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
189 /* Get j neighbor index, and coordinate index */
192 j_coord_offsetA = DIM*jnrA;
193 j_coord_offsetB = DIM*jnrB;
195 /* load j atom coordinates */
196 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
199 /* Calculate displacement vector */
200 dx00 = _mm_sub_pd(ix0,jx0);
201 dy00 = _mm_sub_pd(iy0,jy0);
202 dz00 = _mm_sub_pd(iz0,jz0);
203 dx10 = _mm_sub_pd(ix1,jx0);
204 dy10 = _mm_sub_pd(iy1,jy0);
205 dz10 = _mm_sub_pd(iz1,jz0);
206 dx20 = _mm_sub_pd(ix2,jx0);
207 dy20 = _mm_sub_pd(iy2,jy0);
208 dz20 = _mm_sub_pd(iz2,jz0);
210 /* Calculate squared distance and things based on it */
211 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
212 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
213 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
215 rinv00 = gmx_mm_invsqrt_pd(rsq00);
216 rinv10 = gmx_mm_invsqrt_pd(rsq10);
217 rinv20 = gmx_mm_invsqrt_pd(rsq20);
219 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
220 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
221 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
223 /* Load parameters for j particles */
224 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
226 fjx0 = _mm_setzero_pd();
227 fjy0 = _mm_setzero_pd();
228 fjz0 = _mm_setzero_pd();
230 /**************************
231 * CALCULATE INTERACTIONS *
232 **************************/
234 if (gmx_mm_any_lt(rsq00,rcutoff2))
237 r00 = _mm_mul_pd(rsq00,rinv00);
239 /* Compute parameters for interactions between i and j atoms */
240 qq00 = _mm_mul_pd(iq0,jq0);
242 /* EWALD ELECTROSTATICS */
244 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
245 ewrt = _mm_mul_pd(r00,ewtabscale);
246 ewitab = _mm_cvttpd_epi32(ewrt);
248 eweps = _mm_frcz_pd(ewrt);
250 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
252 twoeweps = _mm_add_pd(eweps,eweps);
253 ewitab = _mm_slli_epi32(ewitab,2);
254 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
255 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
256 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
257 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
258 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
259 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
260 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
261 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
262 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
263 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
265 d = _mm_sub_pd(r00,rswitch);
266 d = _mm_max_pd(d,_mm_setzero_pd());
267 d2 = _mm_mul_pd(d,d);
268 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
270 dsw = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
272 /* Evaluate switch function */
273 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
274 felec = _mm_msub_pd( felec,sw , _mm_mul_pd(rinv00,_mm_mul_pd(velec,dsw)) );
275 velec = _mm_mul_pd(velec,sw);
276 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
278 /* Update potential sum for this i atom from the interaction with this j atom. */
279 velec = _mm_and_pd(velec,cutoff_mask);
280 velecsum = _mm_add_pd(velecsum,velec);
284 fscal = _mm_and_pd(fscal,cutoff_mask);
286 /* Update vectorial force */
287 fix0 = _mm_macc_pd(dx00,fscal,fix0);
288 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
289 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
291 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
292 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
293 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
297 /**************************
298 * CALCULATE INTERACTIONS *
299 **************************/
301 if (gmx_mm_any_lt(rsq10,rcutoff2))
304 r10 = _mm_mul_pd(rsq10,rinv10);
306 /* Compute parameters for interactions between i and j atoms */
307 qq10 = _mm_mul_pd(iq1,jq0);
309 /* EWALD ELECTROSTATICS */
311 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
312 ewrt = _mm_mul_pd(r10,ewtabscale);
313 ewitab = _mm_cvttpd_epi32(ewrt);
315 eweps = _mm_frcz_pd(ewrt);
317 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
319 twoeweps = _mm_add_pd(eweps,eweps);
320 ewitab = _mm_slli_epi32(ewitab,2);
321 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
322 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
323 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
324 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
325 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
326 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
327 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
328 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
329 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
330 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
332 d = _mm_sub_pd(r10,rswitch);
333 d = _mm_max_pd(d,_mm_setzero_pd());
334 d2 = _mm_mul_pd(d,d);
335 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
337 dsw = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
339 /* Evaluate switch function */
340 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
341 felec = _mm_msub_pd( felec,sw , _mm_mul_pd(rinv10,_mm_mul_pd(velec,dsw)) );
342 velec = _mm_mul_pd(velec,sw);
343 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
345 /* Update potential sum for this i atom from the interaction with this j atom. */
346 velec = _mm_and_pd(velec,cutoff_mask);
347 velecsum = _mm_add_pd(velecsum,velec);
351 fscal = _mm_and_pd(fscal,cutoff_mask);
353 /* Update vectorial force */
354 fix1 = _mm_macc_pd(dx10,fscal,fix1);
355 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
356 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
358 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
359 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
360 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
364 /**************************
365 * CALCULATE INTERACTIONS *
366 **************************/
368 if (gmx_mm_any_lt(rsq20,rcutoff2))
371 r20 = _mm_mul_pd(rsq20,rinv20);
373 /* Compute parameters for interactions between i and j atoms */
374 qq20 = _mm_mul_pd(iq2,jq0);
376 /* EWALD ELECTROSTATICS */
378 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
379 ewrt = _mm_mul_pd(r20,ewtabscale);
380 ewitab = _mm_cvttpd_epi32(ewrt);
382 eweps = _mm_frcz_pd(ewrt);
384 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
386 twoeweps = _mm_add_pd(eweps,eweps);
387 ewitab = _mm_slli_epi32(ewitab,2);
388 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
389 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
390 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
391 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
392 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
393 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
394 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
395 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
396 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
397 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
399 d = _mm_sub_pd(r20,rswitch);
400 d = _mm_max_pd(d,_mm_setzero_pd());
401 d2 = _mm_mul_pd(d,d);
402 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
404 dsw = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
406 /* Evaluate switch function */
407 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
408 felec = _mm_msub_pd( felec,sw , _mm_mul_pd(rinv20,_mm_mul_pd(velec,dsw)) );
409 velec = _mm_mul_pd(velec,sw);
410 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
412 /* Update potential sum for this i atom from the interaction with this j atom. */
413 velec = _mm_and_pd(velec,cutoff_mask);
414 velecsum = _mm_add_pd(velecsum,velec);
418 fscal = _mm_and_pd(fscal,cutoff_mask);
420 /* Update vectorial force */
421 fix2 = _mm_macc_pd(dx20,fscal,fix2);
422 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
423 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
425 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
426 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
427 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
431 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
433 /* Inner loop uses 207 flops */
440 j_coord_offsetA = DIM*jnrA;
442 /* load j atom coordinates */
443 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
446 /* Calculate displacement vector */
447 dx00 = _mm_sub_pd(ix0,jx0);
448 dy00 = _mm_sub_pd(iy0,jy0);
449 dz00 = _mm_sub_pd(iz0,jz0);
450 dx10 = _mm_sub_pd(ix1,jx0);
451 dy10 = _mm_sub_pd(iy1,jy0);
452 dz10 = _mm_sub_pd(iz1,jz0);
453 dx20 = _mm_sub_pd(ix2,jx0);
454 dy20 = _mm_sub_pd(iy2,jy0);
455 dz20 = _mm_sub_pd(iz2,jz0);
457 /* Calculate squared distance and things based on it */
458 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
459 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
460 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
462 rinv00 = gmx_mm_invsqrt_pd(rsq00);
463 rinv10 = gmx_mm_invsqrt_pd(rsq10);
464 rinv20 = gmx_mm_invsqrt_pd(rsq20);
466 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
467 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
468 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
470 /* Load parameters for j particles */
471 jq0 = _mm_load_sd(charge+jnrA+0);
473 fjx0 = _mm_setzero_pd();
474 fjy0 = _mm_setzero_pd();
475 fjz0 = _mm_setzero_pd();
477 /**************************
478 * CALCULATE INTERACTIONS *
479 **************************/
481 if (gmx_mm_any_lt(rsq00,rcutoff2))
484 r00 = _mm_mul_pd(rsq00,rinv00);
486 /* Compute parameters for interactions between i and j atoms */
487 qq00 = _mm_mul_pd(iq0,jq0);
489 /* EWALD ELECTROSTATICS */
491 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
492 ewrt = _mm_mul_pd(r00,ewtabscale);
493 ewitab = _mm_cvttpd_epi32(ewrt);
495 eweps = _mm_frcz_pd(ewrt);
497 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
499 twoeweps = _mm_add_pd(eweps,eweps);
500 ewitab = _mm_slli_epi32(ewitab,2);
501 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
502 ewtabD = _mm_setzero_pd();
503 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
504 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
505 ewtabFn = _mm_setzero_pd();
506 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
507 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
508 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
509 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
510 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
512 d = _mm_sub_pd(r00,rswitch);
513 d = _mm_max_pd(d,_mm_setzero_pd());
514 d2 = _mm_mul_pd(d,d);
515 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
517 dsw = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
519 /* Evaluate switch function */
520 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
521 felec = _mm_msub_pd( felec,sw , _mm_mul_pd(rinv00,_mm_mul_pd(velec,dsw)) );
522 velec = _mm_mul_pd(velec,sw);
523 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
525 /* Update potential sum for this i atom from the interaction with this j atom. */
526 velec = _mm_and_pd(velec,cutoff_mask);
527 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
528 velecsum = _mm_add_pd(velecsum,velec);
532 fscal = _mm_and_pd(fscal,cutoff_mask);
534 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
536 /* Update vectorial force */
537 fix0 = _mm_macc_pd(dx00,fscal,fix0);
538 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
539 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
541 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
542 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
543 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
547 /**************************
548 * CALCULATE INTERACTIONS *
549 **************************/
551 if (gmx_mm_any_lt(rsq10,rcutoff2))
554 r10 = _mm_mul_pd(rsq10,rinv10);
556 /* Compute parameters for interactions between i and j atoms */
557 qq10 = _mm_mul_pd(iq1,jq0);
559 /* EWALD ELECTROSTATICS */
561 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
562 ewrt = _mm_mul_pd(r10,ewtabscale);
563 ewitab = _mm_cvttpd_epi32(ewrt);
565 eweps = _mm_frcz_pd(ewrt);
567 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
569 twoeweps = _mm_add_pd(eweps,eweps);
570 ewitab = _mm_slli_epi32(ewitab,2);
571 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
572 ewtabD = _mm_setzero_pd();
573 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
574 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
575 ewtabFn = _mm_setzero_pd();
576 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
577 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
578 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
579 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
580 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
582 d = _mm_sub_pd(r10,rswitch);
583 d = _mm_max_pd(d,_mm_setzero_pd());
584 d2 = _mm_mul_pd(d,d);
585 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
587 dsw = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
589 /* Evaluate switch function */
590 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
591 felec = _mm_msub_pd( felec,sw , _mm_mul_pd(rinv10,_mm_mul_pd(velec,dsw)) );
592 velec = _mm_mul_pd(velec,sw);
593 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
595 /* Update potential sum for this i atom from the interaction with this j atom. */
596 velec = _mm_and_pd(velec,cutoff_mask);
597 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
598 velecsum = _mm_add_pd(velecsum,velec);
602 fscal = _mm_and_pd(fscal,cutoff_mask);
604 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
606 /* Update vectorial force */
607 fix1 = _mm_macc_pd(dx10,fscal,fix1);
608 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
609 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
611 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
612 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
613 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
617 /**************************
618 * CALCULATE INTERACTIONS *
619 **************************/
621 if (gmx_mm_any_lt(rsq20,rcutoff2))
624 r20 = _mm_mul_pd(rsq20,rinv20);
626 /* Compute parameters for interactions between i and j atoms */
627 qq20 = _mm_mul_pd(iq2,jq0);
629 /* EWALD ELECTROSTATICS */
631 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
632 ewrt = _mm_mul_pd(r20,ewtabscale);
633 ewitab = _mm_cvttpd_epi32(ewrt);
635 eweps = _mm_frcz_pd(ewrt);
637 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
639 twoeweps = _mm_add_pd(eweps,eweps);
640 ewitab = _mm_slli_epi32(ewitab,2);
641 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
642 ewtabD = _mm_setzero_pd();
643 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
644 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
645 ewtabFn = _mm_setzero_pd();
646 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
647 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
648 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
649 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
650 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
652 d = _mm_sub_pd(r20,rswitch);
653 d = _mm_max_pd(d,_mm_setzero_pd());
654 d2 = _mm_mul_pd(d,d);
655 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
657 dsw = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
659 /* Evaluate switch function */
660 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
661 felec = _mm_msub_pd( felec,sw , _mm_mul_pd(rinv20,_mm_mul_pd(velec,dsw)) );
662 velec = _mm_mul_pd(velec,sw);
663 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
665 /* Update potential sum for this i atom from the interaction with this j atom. */
666 velec = _mm_and_pd(velec,cutoff_mask);
667 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
668 velecsum = _mm_add_pd(velecsum,velec);
672 fscal = _mm_and_pd(fscal,cutoff_mask);
674 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
676 /* Update vectorial force */
677 fix2 = _mm_macc_pd(dx20,fscal,fix2);
678 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
679 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
681 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
682 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
683 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
687 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
689 /* Inner loop uses 207 flops */
692 /* End of innermost loop */
694 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
695 f+i_coord_offset,fshift+i_shift_offset);
698 /* Update potential energies */
699 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
701 /* Increment number of inner iterations */
702 inneriter += j_index_end - j_index_start;
704 /* Outer loop uses 19 flops */
707 /* Increment number of outer iterations */
710 /* Update outer/inner flops */
712 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_VF,outeriter*19 + inneriter*207);
715 * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwNone_GeomW3P1_F_avx_128_fma_double
716 * Electrostatics interaction: Ewald
717 * VdW interaction: None
718 * Geometry: Water3-Particle
719 * Calculate force/pot: Force
722 nb_kernel_ElecEwSw_VdwNone_GeomW3P1_F_avx_128_fma_double
723 (t_nblist * gmx_restrict nlist,
724 rvec * gmx_restrict xx,
725 rvec * gmx_restrict ff,
726 t_forcerec * gmx_restrict fr,
727 t_mdatoms * gmx_restrict mdatoms,
728 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
729 t_nrnb * gmx_restrict nrnb)
731 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
732 * just 0 for non-waters.
733 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
734 * jnr indices corresponding to data put in the four positions in the SIMD register.
736 int i_shift_offset,i_coord_offset,outeriter,inneriter;
737 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
739 int j_coord_offsetA,j_coord_offsetB;
740 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
742 real *shiftvec,*fshift,*x,*f;
743 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
745 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
747 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
749 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
750 int vdwjidx0A,vdwjidx0B;
751 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
752 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
753 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
754 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
755 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
758 __m128d ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
760 __m128d rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
761 real rswitch_scalar,d_scalar;
762 __m128d dummy_mask,cutoff_mask;
763 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
764 __m128d one = _mm_set1_pd(1.0);
765 __m128d two = _mm_set1_pd(2.0);
771 jindex = nlist->jindex;
773 shiftidx = nlist->shift;
775 shiftvec = fr->shift_vec[0];
776 fshift = fr->fshift[0];
777 facel = _mm_set1_pd(fr->epsfac);
778 charge = mdatoms->chargeA;
780 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
781 ewtab = fr->ic->tabq_coul_FDV0;
782 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
783 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
785 /* Setup water-specific parameters */
786 inr = nlist->iinr[0];
787 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
788 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
789 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
791 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
792 rcutoff_scalar = fr->rcoulomb;
793 rcutoff = _mm_set1_pd(rcutoff_scalar);
794 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
796 rswitch_scalar = fr->rcoulomb_switch;
797 rswitch = _mm_set1_pd(rswitch_scalar);
798 /* Setup switch parameters */
799 d_scalar = rcutoff_scalar-rswitch_scalar;
800 d = _mm_set1_pd(d_scalar);
801 swV3 = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
802 swV4 = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
803 swV5 = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
804 swF2 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
805 swF3 = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
806 swF4 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
808 /* Avoid stupid compiler warnings */
816 /* Start outer loop over neighborlists */
817 for(iidx=0; iidx<nri; iidx++)
819 /* Load shift vector for this list */
820 i_shift_offset = DIM*shiftidx[iidx];
822 /* Load limits for loop over neighbors */
823 j_index_start = jindex[iidx];
824 j_index_end = jindex[iidx+1];
826 /* Get outer coordinate index */
828 i_coord_offset = DIM*inr;
830 /* Load i particle coords and add shift vector */
831 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
832 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
834 fix0 = _mm_setzero_pd();
835 fiy0 = _mm_setzero_pd();
836 fiz0 = _mm_setzero_pd();
837 fix1 = _mm_setzero_pd();
838 fiy1 = _mm_setzero_pd();
839 fiz1 = _mm_setzero_pd();
840 fix2 = _mm_setzero_pd();
841 fiy2 = _mm_setzero_pd();
842 fiz2 = _mm_setzero_pd();
844 /* Start inner kernel loop */
845 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
848 /* Get j neighbor index, and coordinate index */
851 j_coord_offsetA = DIM*jnrA;
852 j_coord_offsetB = DIM*jnrB;
854 /* load j atom coordinates */
855 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
858 /* Calculate displacement vector */
859 dx00 = _mm_sub_pd(ix0,jx0);
860 dy00 = _mm_sub_pd(iy0,jy0);
861 dz00 = _mm_sub_pd(iz0,jz0);
862 dx10 = _mm_sub_pd(ix1,jx0);
863 dy10 = _mm_sub_pd(iy1,jy0);
864 dz10 = _mm_sub_pd(iz1,jz0);
865 dx20 = _mm_sub_pd(ix2,jx0);
866 dy20 = _mm_sub_pd(iy2,jy0);
867 dz20 = _mm_sub_pd(iz2,jz0);
869 /* Calculate squared distance and things based on it */
870 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
871 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
872 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
874 rinv00 = gmx_mm_invsqrt_pd(rsq00);
875 rinv10 = gmx_mm_invsqrt_pd(rsq10);
876 rinv20 = gmx_mm_invsqrt_pd(rsq20);
878 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
879 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
880 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
882 /* Load parameters for j particles */
883 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
885 fjx0 = _mm_setzero_pd();
886 fjy0 = _mm_setzero_pd();
887 fjz0 = _mm_setzero_pd();
889 /**************************
890 * CALCULATE INTERACTIONS *
891 **************************/
893 if (gmx_mm_any_lt(rsq00,rcutoff2))
896 r00 = _mm_mul_pd(rsq00,rinv00);
898 /* Compute parameters for interactions between i and j atoms */
899 qq00 = _mm_mul_pd(iq0,jq0);
901 /* EWALD ELECTROSTATICS */
903 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
904 ewrt = _mm_mul_pd(r00,ewtabscale);
905 ewitab = _mm_cvttpd_epi32(ewrt);
907 eweps = _mm_frcz_pd(ewrt);
909 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
911 twoeweps = _mm_add_pd(eweps,eweps);
912 ewitab = _mm_slli_epi32(ewitab,2);
913 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
914 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
915 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
916 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
917 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
918 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
919 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
920 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
921 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
922 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
924 d = _mm_sub_pd(r00,rswitch);
925 d = _mm_max_pd(d,_mm_setzero_pd());
926 d2 = _mm_mul_pd(d,d);
927 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
929 dsw = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
931 /* Evaluate switch function */
932 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
933 felec = _mm_msub_pd( felec,sw , _mm_mul_pd(rinv00,_mm_mul_pd(velec,dsw)) );
934 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
938 fscal = _mm_and_pd(fscal,cutoff_mask);
940 /* Update vectorial force */
941 fix0 = _mm_macc_pd(dx00,fscal,fix0);
942 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
943 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
945 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
946 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
947 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
951 /**************************
952 * CALCULATE INTERACTIONS *
953 **************************/
955 if (gmx_mm_any_lt(rsq10,rcutoff2))
958 r10 = _mm_mul_pd(rsq10,rinv10);
960 /* Compute parameters for interactions between i and j atoms */
961 qq10 = _mm_mul_pd(iq1,jq0);
963 /* EWALD ELECTROSTATICS */
965 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
966 ewrt = _mm_mul_pd(r10,ewtabscale);
967 ewitab = _mm_cvttpd_epi32(ewrt);
969 eweps = _mm_frcz_pd(ewrt);
971 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
973 twoeweps = _mm_add_pd(eweps,eweps);
974 ewitab = _mm_slli_epi32(ewitab,2);
975 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
976 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
977 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
978 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
979 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
980 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
981 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
982 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
983 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
984 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
986 d = _mm_sub_pd(r10,rswitch);
987 d = _mm_max_pd(d,_mm_setzero_pd());
988 d2 = _mm_mul_pd(d,d);
989 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
991 dsw = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
993 /* Evaluate switch function */
994 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
995 felec = _mm_msub_pd( felec,sw , _mm_mul_pd(rinv10,_mm_mul_pd(velec,dsw)) );
996 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
1000 fscal = _mm_and_pd(fscal,cutoff_mask);
1002 /* Update vectorial force */
1003 fix1 = _mm_macc_pd(dx10,fscal,fix1);
1004 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
1005 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
1007 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
1008 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
1009 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
1013 /**************************
1014 * CALCULATE INTERACTIONS *
1015 **************************/
1017 if (gmx_mm_any_lt(rsq20,rcutoff2))
1020 r20 = _mm_mul_pd(rsq20,rinv20);
1022 /* Compute parameters for interactions between i and j atoms */
1023 qq20 = _mm_mul_pd(iq2,jq0);
1025 /* EWALD ELECTROSTATICS */
1027 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1028 ewrt = _mm_mul_pd(r20,ewtabscale);
1029 ewitab = _mm_cvttpd_epi32(ewrt);
1031 eweps = _mm_frcz_pd(ewrt);
1033 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1035 twoeweps = _mm_add_pd(eweps,eweps);
1036 ewitab = _mm_slli_epi32(ewitab,2);
1037 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1038 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
1039 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1040 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
1041 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
1042 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1043 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
1044 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
1045 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
1046 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1048 d = _mm_sub_pd(r20,rswitch);
1049 d = _mm_max_pd(d,_mm_setzero_pd());
1050 d2 = _mm_mul_pd(d,d);
1051 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
1053 dsw = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
1055 /* Evaluate switch function */
1056 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1057 felec = _mm_msub_pd( felec,sw , _mm_mul_pd(rinv20,_mm_mul_pd(velec,dsw)) );
1058 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
1062 fscal = _mm_and_pd(fscal,cutoff_mask);
1064 /* Update vectorial force */
1065 fix2 = _mm_macc_pd(dx20,fscal,fix2);
1066 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
1067 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
1069 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
1070 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
1071 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
1075 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
1077 /* Inner loop uses 198 flops */
1080 if(jidx<j_index_end)
1084 j_coord_offsetA = DIM*jnrA;
1086 /* load j atom coordinates */
1087 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1090 /* Calculate displacement vector */
1091 dx00 = _mm_sub_pd(ix0,jx0);
1092 dy00 = _mm_sub_pd(iy0,jy0);
1093 dz00 = _mm_sub_pd(iz0,jz0);
1094 dx10 = _mm_sub_pd(ix1,jx0);
1095 dy10 = _mm_sub_pd(iy1,jy0);
1096 dz10 = _mm_sub_pd(iz1,jz0);
1097 dx20 = _mm_sub_pd(ix2,jx0);
1098 dy20 = _mm_sub_pd(iy2,jy0);
1099 dz20 = _mm_sub_pd(iz2,jz0);
1101 /* Calculate squared distance and things based on it */
1102 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1103 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1104 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1106 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1107 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1108 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1110 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1111 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1112 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1114 /* Load parameters for j particles */
1115 jq0 = _mm_load_sd(charge+jnrA+0);
1117 fjx0 = _mm_setzero_pd();
1118 fjy0 = _mm_setzero_pd();
1119 fjz0 = _mm_setzero_pd();
1121 /**************************
1122 * CALCULATE INTERACTIONS *
1123 **************************/
1125 if (gmx_mm_any_lt(rsq00,rcutoff2))
1128 r00 = _mm_mul_pd(rsq00,rinv00);
1130 /* Compute parameters for interactions between i and j atoms */
1131 qq00 = _mm_mul_pd(iq0,jq0);
1133 /* EWALD ELECTROSTATICS */
1135 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1136 ewrt = _mm_mul_pd(r00,ewtabscale);
1137 ewitab = _mm_cvttpd_epi32(ewrt);
1139 eweps = _mm_frcz_pd(ewrt);
1141 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1143 twoeweps = _mm_add_pd(eweps,eweps);
1144 ewitab = _mm_slli_epi32(ewitab,2);
1145 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1146 ewtabD = _mm_setzero_pd();
1147 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1148 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
1149 ewtabFn = _mm_setzero_pd();
1150 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1151 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
1152 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
1153 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
1154 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
1156 d = _mm_sub_pd(r00,rswitch);
1157 d = _mm_max_pd(d,_mm_setzero_pd());
1158 d2 = _mm_mul_pd(d,d);
1159 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
1161 dsw = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
1163 /* Evaluate switch function */
1164 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1165 felec = _mm_msub_pd( felec,sw , _mm_mul_pd(rinv00,_mm_mul_pd(velec,dsw)) );
1166 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1170 fscal = _mm_and_pd(fscal,cutoff_mask);
1172 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1174 /* Update vectorial force */
1175 fix0 = _mm_macc_pd(dx00,fscal,fix0);
1176 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
1177 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
1179 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
1180 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
1181 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
1185 /**************************
1186 * CALCULATE INTERACTIONS *
1187 **************************/
1189 if (gmx_mm_any_lt(rsq10,rcutoff2))
1192 r10 = _mm_mul_pd(rsq10,rinv10);
1194 /* Compute parameters for interactions between i and j atoms */
1195 qq10 = _mm_mul_pd(iq1,jq0);
1197 /* EWALD ELECTROSTATICS */
1199 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1200 ewrt = _mm_mul_pd(r10,ewtabscale);
1201 ewitab = _mm_cvttpd_epi32(ewrt);
1203 eweps = _mm_frcz_pd(ewrt);
1205 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1207 twoeweps = _mm_add_pd(eweps,eweps);
1208 ewitab = _mm_slli_epi32(ewitab,2);
1209 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1210 ewtabD = _mm_setzero_pd();
1211 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1212 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
1213 ewtabFn = _mm_setzero_pd();
1214 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1215 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
1216 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
1217 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
1218 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
1220 d = _mm_sub_pd(r10,rswitch);
1221 d = _mm_max_pd(d,_mm_setzero_pd());
1222 d2 = _mm_mul_pd(d,d);
1223 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
1225 dsw = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
1227 /* Evaluate switch function */
1228 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1229 felec = _mm_msub_pd( felec,sw , _mm_mul_pd(rinv10,_mm_mul_pd(velec,dsw)) );
1230 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
1234 fscal = _mm_and_pd(fscal,cutoff_mask);
1236 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1238 /* Update vectorial force */
1239 fix1 = _mm_macc_pd(dx10,fscal,fix1);
1240 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
1241 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
1243 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
1244 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
1245 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
1249 /**************************
1250 * CALCULATE INTERACTIONS *
1251 **************************/
1253 if (gmx_mm_any_lt(rsq20,rcutoff2))
1256 r20 = _mm_mul_pd(rsq20,rinv20);
1258 /* Compute parameters for interactions between i and j atoms */
1259 qq20 = _mm_mul_pd(iq2,jq0);
1261 /* EWALD ELECTROSTATICS */
1263 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1264 ewrt = _mm_mul_pd(r20,ewtabscale);
1265 ewitab = _mm_cvttpd_epi32(ewrt);
1267 eweps = _mm_frcz_pd(ewrt);
1269 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1271 twoeweps = _mm_add_pd(eweps,eweps);
1272 ewitab = _mm_slli_epi32(ewitab,2);
1273 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1274 ewtabD = _mm_setzero_pd();
1275 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1276 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
1277 ewtabFn = _mm_setzero_pd();
1278 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1279 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
1280 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
1281 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
1282 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1284 d = _mm_sub_pd(r20,rswitch);
1285 d = _mm_max_pd(d,_mm_setzero_pd());
1286 d2 = _mm_mul_pd(d,d);
1287 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
1289 dsw = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
1291 /* Evaluate switch function */
1292 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1293 felec = _mm_msub_pd( felec,sw , _mm_mul_pd(rinv20,_mm_mul_pd(velec,dsw)) );
1294 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
1298 fscal = _mm_and_pd(fscal,cutoff_mask);
1300 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1302 /* Update vectorial force */
1303 fix2 = _mm_macc_pd(dx20,fscal,fix2);
1304 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
1305 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
1307 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
1308 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
1309 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
1313 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1315 /* Inner loop uses 198 flops */
1318 /* End of innermost loop */
1320 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1321 f+i_coord_offset,fshift+i_shift_offset);
1323 /* Increment number of inner iterations */
1324 inneriter += j_index_end - j_index_start;
1326 /* Outer loop uses 18 flops */
1329 /* Increment number of outer iterations */
1332 /* Update outer/inner flops */
1334 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_F,outeriter*18 + inneriter*198);