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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 "gromacs/legacyheaders/types/simple.h"
46 #include "gromacs/math/vec.h"
47 #include "gromacs/legacyheaders/nrnb.h"
49 #include "gromacs/simd/math_x86_avx_128_fma_double.h"
50 #include "kernelutil_x86_avx_128_fma_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwLJSw_GeomW3P1_VF_avx_128_fma_double
54 * Electrostatics interaction: Ewald
55 * VdW interaction: LennardJones
56 * Geometry: Water3-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecEwSw_VdwLJSw_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 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
99 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
100 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
102 __m128d ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
104 __m128d rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
105 real rswitch_scalar,d_scalar;
106 __m128d dummy_mask,cutoff_mask;
107 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
108 __m128d one = _mm_set1_pd(1.0);
109 __m128d two = _mm_set1_pd(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_pd(fr->epsfac);
122 charge = mdatoms->chargeA;
123 nvdwtype = fr->ntype;
125 vdwtype = mdatoms->typeA;
127 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
128 ewtab = fr->ic->tabq_coul_FDV0;
129 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
130 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
132 /* Setup water-specific parameters */
133 inr = nlist->iinr[0];
134 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
135 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
136 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
137 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
139 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
140 rcutoff_scalar = fr->rcoulomb;
141 rcutoff = _mm_set1_pd(rcutoff_scalar);
142 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
144 rswitch_scalar = fr->rcoulomb_switch;
145 rswitch = _mm_set1_pd(rswitch_scalar);
146 /* Setup switch parameters */
147 d_scalar = rcutoff_scalar-rswitch_scalar;
148 d = _mm_set1_pd(d_scalar);
149 swV3 = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
150 swV4 = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
151 swV5 = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
152 swF2 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
153 swF3 = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
154 swF4 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
156 /* Avoid stupid compiler warnings */
164 /* Start outer loop over neighborlists */
165 for(iidx=0; iidx<nri; iidx++)
167 /* Load shift vector for this list */
168 i_shift_offset = DIM*shiftidx[iidx];
170 /* Load limits for loop over neighbors */
171 j_index_start = jindex[iidx];
172 j_index_end = jindex[iidx+1];
174 /* Get outer coordinate index */
176 i_coord_offset = DIM*inr;
178 /* Load i particle coords and add shift vector */
179 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
180 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
182 fix0 = _mm_setzero_pd();
183 fiy0 = _mm_setzero_pd();
184 fiz0 = _mm_setzero_pd();
185 fix1 = _mm_setzero_pd();
186 fiy1 = _mm_setzero_pd();
187 fiz1 = _mm_setzero_pd();
188 fix2 = _mm_setzero_pd();
189 fiy2 = _mm_setzero_pd();
190 fiz2 = _mm_setzero_pd();
192 /* Reset potential sums */
193 velecsum = _mm_setzero_pd();
194 vvdwsum = _mm_setzero_pd();
196 /* Start inner kernel loop */
197 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
200 /* Get j neighbor index, and coordinate index */
203 j_coord_offsetA = DIM*jnrA;
204 j_coord_offsetB = DIM*jnrB;
206 /* load j atom coordinates */
207 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
210 /* Calculate displacement vector */
211 dx00 = _mm_sub_pd(ix0,jx0);
212 dy00 = _mm_sub_pd(iy0,jy0);
213 dz00 = _mm_sub_pd(iz0,jz0);
214 dx10 = _mm_sub_pd(ix1,jx0);
215 dy10 = _mm_sub_pd(iy1,jy0);
216 dz10 = _mm_sub_pd(iz1,jz0);
217 dx20 = _mm_sub_pd(ix2,jx0);
218 dy20 = _mm_sub_pd(iy2,jy0);
219 dz20 = _mm_sub_pd(iz2,jz0);
221 /* Calculate squared distance and things based on it */
222 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
223 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
224 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
226 rinv00 = gmx_mm_invsqrt_pd(rsq00);
227 rinv10 = gmx_mm_invsqrt_pd(rsq10);
228 rinv20 = gmx_mm_invsqrt_pd(rsq20);
230 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
231 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
232 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
234 /* Load parameters for j particles */
235 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
236 vdwjidx0A = 2*vdwtype[jnrA+0];
237 vdwjidx0B = 2*vdwtype[jnrB+0];
239 fjx0 = _mm_setzero_pd();
240 fjy0 = _mm_setzero_pd();
241 fjz0 = _mm_setzero_pd();
243 /**************************
244 * CALCULATE INTERACTIONS *
245 **************************/
247 if (gmx_mm_any_lt(rsq00,rcutoff2))
250 r00 = _mm_mul_pd(rsq00,rinv00);
252 /* Compute parameters for interactions between i and j atoms */
253 qq00 = _mm_mul_pd(iq0,jq0);
254 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
255 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
257 /* EWALD ELECTROSTATICS */
259 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
260 ewrt = _mm_mul_pd(r00,ewtabscale);
261 ewitab = _mm_cvttpd_epi32(ewrt);
263 eweps = _mm_frcz_pd(ewrt);
265 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
267 twoeweps = _mm_add_pd(eweps,eweps);
268 ewitab = _mm_slli_epi32(ewitab,2);
269 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
270 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
271 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
272 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
273 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
274 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
275 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
276 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
277 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
278 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
280 /* LENNARD-JONES DISPERSION/REPULSION */
282 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
283 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
284 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
285 vvdw = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
286 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
288 d = _mm_sub_pd(r00,rswitch);
289 d = _mm_max_pd(d,_mm_setzero_pd());
290 d2 = _mm_mul_pd(d,d);
291 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
293 dsw = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
295 /* Evaluate switch function */
296 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
297 felec = _mm_msub_pd( felec,sw , _mm_mul_pd(rinv00,_mm_mul_pd(velec,dsw)) );
298 fvdw = _mm_msub_pd( fvdw,sw , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
299 velec = _mm_mul_pd(velec,sw);
300 vvdw = _mm_mul_pd(vvdw,sw);
301 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
303 /* Update potential sum for this i atom from the interaction with this j atom. */
304 velec = _mm_and_pd(velec,cutoff_mask);
305 velecsum = _mm_add_pd(velecsum,velec);
306 vvdw = _mm_and_pd(vvdw,cutoff_mask);
307 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
309 fscal = _mm_add_pd(felec,fvdw);
311 fscal = _mm_and_pd(fscal,cutoff_mask);
313 /* Update vectorial force */
314 fix0 = _mm_macc_pd(dx00,fscal,fix0);
315 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
316 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
318 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
319 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
320 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
324 /**************************
325 * CALCULATE INTERACTIONS *
326 **************************/
328 if (gmx_mm_any_lt(rsq10,rcutoff2))
331 r10 = _mm_mul_pd(rsq10,rinv10);
333 /* Compute parameters for interactions between i and j atoms */
334 qq10 = _mm_mul_pd(iq1,jq0);
336 /* EWALD ELECTROSTATICS */
338 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
339 ewrt = _mm_mul_pd(r10,ewtabscale);
340 ewitab = _mm_cvttpd_epi32(ewrt);
342 eweps = _mm_frcz_pd(ewrt);
344 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
346 twoeweps = _mm_add_pd(eweps,eweps);
347 ewitab = _mm_slli_epi32(ewitab,2);
348 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
349 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
350 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
351 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
352 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
353 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
354 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
355 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
356 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
357 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
359 d = _mm_sub_pd(r10,rswitch);
360 d = _mm_max_pd(d,_mm_setzero_pd());
361 d2 = _mm_mul_pd(d,d);
362 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
364 dsw = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
366 /* Evaluate switch function */
367 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
368 felec = _mm_msub_pd( felec,sw , _mm_mul_pd(rinv10,_mm_mul_pd(velec,dsw)) );
369 velec = _mm_mul_pd(velec,sw);
370 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
372 /* Update potential sum for this i atom from the interaction with this j atom. */
373 velec = _mm_and_pd(velec,cutoff_mask);
374 velecsum = _mm_add_pd(velecsum,velec);
378 fscal = _mm_and_pd(fscal,cutoff_mask);
380 /* Update vectorial force */
381 fix1 = _mm_macc_pd(dx10,fscal,fix1);
382 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
383 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
385 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
386 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
387 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
391 /**************************
392 * CALCULATE INTERACTIONS *
393 **************************/
395 if (gmx_mm_any_lt(rsq20,rcutoff2))
398 r20 = _mm_mul_pd(rsq20,rinv20);
400 /* Compute parameters for interactions between i and j atoms */
401 qq20 = _mm_mul_pd(iq2,jq0);
403 /* EWALD ELECTROSTATICS */
405 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
406 ewrt = _mm_mul_pd(r20,ewtabscale);
407 ewitab = _mm_cvttpd_epi32(ewrt);
409 eweps = _mm_frcz_pd(ewrt);
411 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
413 twoeweps = _mm_add_pd(eweps,eweps);
414 ewitab = _mm_slli_epi32(ewitab,2);
415 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
416 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
417 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
418 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
419 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
420 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
421 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
422 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
423 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
424 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
426 d = _mm_sub_pd(r20,rswitch);
427 d = _mm_max_pd(d,_mm_setzero_pd());
428 d2 = _mm_mul_pd(d,d);
429 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
431 dsw = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
433 /* Evaluate switch function */
434 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
435 felec = _mm_msub_pd( felec,sw , _mm_mul_pd(rinv20,_mm_mul_pd(velec,dsw)) );
436 velec = _mm_mul_pd(velec,sw);
437 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
439 /* Update potential sum for this i atom from the interaction with this j atom. */
440 velec = _mm_and_pd(velec,cutoff_mask);
441 velecsum = _mm_add_pd(velecsum,velec);
445 fscal = _mm_and_pd(fscal,cutoff_mask);
447 /* Update vectorial force */
448 fix2 = _mm_macc_pd(dx20,fscal,fix2);
449 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
450 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
452 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
453 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
454 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
458 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
460 /* Inner loop uses 225 flops */
467 j_coord_offsetA = DIM*jnrA;
469 /* load j atom coordinates */
470 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
473 /* Calculate displacement vector */
474 dx00 = _mm_sub_pd(ix0,jx0);
475 dy00 = _mm_sub_pd(iy0,jy0);
476 dz00 = _mm_sub_pd(iz0,jz0);
477 dx10 = _mm_sub_pd(ix1,jx0);
478 dy10 = _mm_sub_pd(iy1,jy0);
479 dz10 = _mm_sub_pd(iz1,jz0);
480 dx20 = _mm_sub_pd(ix2,jx0);
481 dy20 = _mm_sub_pd(iy2,jy0);
482 dz20 = _mm_sub_pd(iz2,jz0);
484 /* Calculate squared distance and things based on it */
485 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
486 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
487 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
489 rinv00 = gmx_mm_invsqrt_pd(rsq00);
490 rinv10 = gmx_mm_invsqrt_pd(rsq10);
491 rinv20 = gmx_mm_invsqrt_pd(rsq20);
493 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
494 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
495 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
497 /* Load parameters for j particles */
498 jq0 = _mm_load_sd(charge+jnrA+0);
499 vdwjidx0A = 2*vdwtype[jnrA+0];
501 fjx0 = _mm_setzero_pd();
502 fjy0 = _mm_setzero_pd();
503 fjz0 = _mm_setzero_pd();
505 /**************************
506 * CALCULATE INTERACTIONS *
507 **************************/
509 if (gmx_mm_any_lt(rsq00,rcutoff2))
512 r00 = _mm_mul_pd(rsq00,rinv00);
514 /* Compute parameters for interactions between i and j atoms */
515 qq00 = _mm_mul_pd(iq0,jq0);
516 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
518 /* EWALD ELECTROSTATICS */
520 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
521 ewrt = _mm_mul_pd(r00,ewtabscale);
522 ewitab = _mm_cvttpd_epi32(ewrt);
524 eweps = _mm_frcz_pd(ewrt);
526 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
528 twoeweps = _mm_add_pd(eweps,eweps);
529 ewitab = _mm_slli_epi32(ewitab,2);
530 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
531 ewtabD = _mm_setzero_pd();
532 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
533 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
534 ewtabFn = _mm_setzero_pd();
535 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
536 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
537 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
538 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
539 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
541 /* LENNARD-JONES DISPERSION/REPULSION */
543 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
544 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
545 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
546 vvdw = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
547 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
549 d = _mm_sub_pd(r00,rswitch);
550 d = _mm_max_pd(d,_mm_setzero_pd());
551 d2 = _mm_mul_pd(d,d);
552 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
554 dsw = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
556 /* Evaluate switch function */
557 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
558 felec = _mm_msub_pd( felec,sw , _mm_mul_pd(rinv00,_mm_mul_pd(velec,dsw)) );
559 fvdw = _mm_msub_pd( fvdw,sw , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
560 velec = _mm_mul_pd(velec,sw);
561 vvdw = _mm_mul_pd(vvdw,sw);
562 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
564 /* Update potential sum for this i atom from the interaction with this j atom. */
565 velec = _mm_and_pd(velec,cutoff_mask);
566 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
567 velecsum = _mm_add_pd(velecsum,velec);
568 vvdw = _mm_and_pd(vvdw,cutoff_mask);
569 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
570 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
572 fscal = _mm_add_pd(felec,fvdw);
574 fscal = _mm_and_pd(fscal,cutoff_mask);
576 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
578 /* Update vectorial force */
579 fix0 = _mm_macc_pd(dx00,fscal,fix0);
580 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
581 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
583 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
584 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
585 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
589 /**************************
590 * CALCULATE INTERACTIONS *
591 **************************/
593 if (gmx_mm_any_lt(rsq10,rcutoff2))
596 r10 = _mm_mul_pd(rsq10,rinv10);
598 /* Compute parameters for interactions between i and j atoms */
599 qq10 = _mm_mul_pd(iq1,jq0);
601 /* EWALD ELECTROSTATICS */
603 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
604 ewrt = _mm_mul_pd(r10,ewtabscale);
605 ewitab = _mm_cvttpd_epi32(ewrt);
607 eweps = _mm_frcz_pd(ewrt);
609 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
611 twoeweps = _mm_add_pd(eweps,eweps);
612 ewitab = _mm_slli_epi32(ewitab,2);
613 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
614 ewtabD = _mm_setzero_pd();
615 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
616 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
617 ewtabFn = _mm_setzero_pd();
618 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
619 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
620 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
621 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
622 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
624 d = _mm_sub_pd(r10,rswitch);
625 d = _mm_max_pd(d,_mm_setzero_pd());
626 d2 = _mm_mul_pd(d,d);
627 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
629 dsw = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
631 /* Evaluate switch function */
632 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
633 felec = _mm_msub_pd( felec,sw , _mm_mul_pd(rinv10,_mm_mul_pd(velec,dsw)) );
634 velec = _mm_mul_pd(velec,sw);
635 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
637 /* Update potential sum for this i atom from the interaction with this j atom. */
638 velec = _mm_and_pd(velec,cutoff_mask);
639 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
640 velecsum = _mm_add_pd(velecsum,velec);
644 fscal = _mm_and_pd(fscal,cutoff_mask);
646 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
648 /* Update vectorial force */
649 fix1 = _mm_macc_pd(dx10,fscal,fix1);
650 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
651 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
653 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
654 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
655 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
659 /**************************
660 * CALCULATE INTERACTIONS *
661 **************************/
663 if (gmx_mm_any_lt(rsq20,rcutoff2))
666 r20 = _mm_mul_pd(rsq20,rinv20);
668 /* Compute parameters for interactions between i and j atoms */
669 qq20 = _mm_mul_pd(iq2,jq0);
671 /* EWALD ELECTROSTATICS */
673 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
674 ewrt = _mm_mul_pd(r20,ewtabscale);
675 ewitab = _mm_cvttpd_epi32(ewrt);
677 eweps = _mm_frcz_pd(ewrt);
679 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
681 twoeweps = _mm_add_pd(eweps,eweps);
682 ewitab = _mm_slli_epi32(ewitab,2);
683 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
684 ewtabD = _mm_setzero_pd();
685 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
686 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
687 ewtabFn = _mm_setzero_pd();
688 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
689 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
690 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
691 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
692 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
694 d = _mm_sub_pd(r20,rswitch);
695 d = _mm_max_pd(d,_mm_setzero_pd());
696 d2 = _mm_mul_pd(d,d);
697 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
699 dsw = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
701 /* Evaluate switch function */
702 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
703 felec = _mm_msub_pd( felec,sw , _mm_mul_pd(rinv20,_mm_mul_pd(velec,dsw)) );
704 velec = _mm_mul_pd(velec,sw);
705 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
707 /* Update potential sum for this i atom from the interaction with this j atom. */
708 velec = _mm_and_pd(velec,cutoff_mask);
709 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
710 velecsum = _mm_add_pd(velecsum,velec);
714 fscal = _mm_and_pd(fscal,cutoff_mask);
716 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
718 /* Update vectorial force */
719 fix2 = _mm_macc_pd(dx20,fscal,fix2);
720 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
721 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
723 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
724 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
725 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
729 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
731 /* Inner loop uses 225 flops */
734 /* End of innermost loop */
736 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
737 f+i_coord_offset,fshift+i_shift_offset);
740 /* Update potential energies */
741 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
742 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
744 /* Increment number of inner iterations */
745 inneriter += j_index_end - j_index_start;
747 /* Outer loop uses 20 flops */
750 /* Increment number of outer iterations */
753 /* Update outer/inner flops */
755 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*225);
758 * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwLJSw_GeomW3P1_F_avx_128_fma_double
759 * Electrostatics interaction: Ewald
760 * VdW interaction: LennardJones
761 * Geometry: Water3-Particle
762 * Calculate force/pot: Force
765 nb_kernel_ElecEwSw_VdwLJSw_GeomW3P1_F_avx_128_fma_double
766 (t_nblist * gmx_restrict nlist,
767 rvec * gmx_restrict xx,
768 rvec * gmx_restrict ff,
769 t_forcerec * gmx_restrict fr,
770 t_mdatoms * gmx_restrict mdatoms,
771 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
772 t_nrnb * gmx_restrict nrnb)
774 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
775 * just 0 for non-waters.
776 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
777 * jnr indices corresponding to data put in the four positions in the SIMD register.
779 int i_shift_offset,i_coord_offset,outeriter,inneriter;
780 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
782 int j_coord_offsetA,j_coord_offsetB;
783 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
785 real *shiftvec,*fshift,*x,*f;
786 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
788 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
790 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
792 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
793 int vdwjidx0A,vdwjidx0B;
794 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
795 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
796 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
797 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
798 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
801 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
804 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
805 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
807 __m128d ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
809 __m128d rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
810 real rswitch_scalar,d_scalar;
811 __m128d dummy_mask,cutoff_mask;
812 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
813 __m128d one = _mm_set1_pd(1.0);
814 __m128d two = _mm_set1_pd(2.0);
820 jindex = nlist->jindex;
822 shiftidx = nlist->shift;
824 shiftvec = fr->shift_vec[0];
825 fshift = fr->fshift[0];
826 facel = _mm_set1_pd(fr->epsfac);
827 charge = mdatoms->chargeA;
828 nvdwtype = fr->ntype;
830 vdwtype = mdatoms->typeA;
832 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
833 ewtab = fr->ic->tabq_coul_FDV0;
834 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
835 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
837 /* Setup water-specific parameters */
838 inr = nlist->iinr[0];
839 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
840 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
841 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
842 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
844 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
845 rcutoff_scalar = fr->rcoulomb;
846 rcutoff = _mm_set1_pd(rcutoff_scalar);
847 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
849 rswitch_scalar = fr->rcoulomb_switch;
850 rswitch = _mm_set1_pd(rswitch_scalar);
851 /* Setup switch parameters */
852 d_scalar = rcutoff_scalar-rswitch_scalar;
853 d = _mm_set1_pd(d_scalar);
854 swV3 = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
855 swV4 = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
856 swV5 = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
857 swF2 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
858 swF3 = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
859 swF4 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
861 /* Avoid stupid compiler warnings */
869 /* Start outer loop over neighborlists */
870 for(iidx=0; iidx<nri; iidx++)
872 /* Load shift vector for this list */
873 i_shift_offset = DIM*shiftidx[iidx];
875 /* Load limits for loop over neighbors */
876 j_index_start = jindex[iidx];
877 j_index_end = jindex[iidx+1];
879 /* Get outer coordinate index */
881 i_coord_offset = DIM*inr;
883 /* Load i particle coords and add shift vector */
884 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
885 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
887 fix0 = _mm_setzero_pd();
888 fiy0 = _mm_setzero_pd();
889 fiz0 = _mm_setzero_pd();
890 fix1 = _mm_setzero_pd();
891 fiy1 = _mm_setzero_pd();
892 fiz1 = _mm_setzero_pd();
893 fix2 = _mm_setzero_pd();
894 fiy2 = _mm_setzero_pd();
895 fiz2 = _mm_setzero_pd();
897 /* Start inner kernel loop */
898 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
901 /* Get j neighbor index, and coordinate index */
904 j_coord_offsetA = DIM*jnrA;
905 j_coord_offsetB = DIM*jnrB;
907 /* load j atom coordinates */
908 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
911 /* Calculate displacement vector */
912 dx00 = _mm_sub_pd(ix0,jx0);
913 dy00 = _mm_sub_pd(iy0,jy0);
914 dz00 = _mm_sub_pd(iz0,jz0);
915 dx10 = _mm_sub_pd(ix1,jx0);
916 dy10 = _mm_sub_pd(iy1,jy0);
917 dz10 = _mm_sub_pd(iz1,jz0);
918 dx20 = _mm_sub_pd(ix2,jx0);
919 dy20 = _mm_sub_pd(iy2,jy0);
920 dz20 = _mm_sub_pd(iz2,jz0);
922 /* Calculate squared distance and things based on it */
923 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
924 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
925 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
927 rinv00 = gmx_mm_invsqrt_pd(rsq00);
928 rinv10 = gmx_mm_invsqrt_pd(rsq10);
929 rinv20 = gmx_mm_invsqrt_pd(rsq20);
931 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
932 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
933 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
935 /* Load parameters for j particles */
936 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
937 vdwjidx0A = 2*vdwtype[jnrA+0];
938 vdwjidx0B = 2*vdwtype[jnrB+0];
940 fjx0 = _mm_setzero_pd();
941 fjy0 = _mm_setzero_pd();
942 fjz0 = _mm_setzero_pd();
944 /**************************
945 * CALCULATE INTERACTIONS *
946 **************************/
948 if (gmx_mm_any_lt(rsq00,rcutoff2))
951 r00 = _mm_mul_pd(rsq00,rinv00);
953 /* Compute parameters for interactions between i and j atoms */
954 qq00 = _mm_mul_pd(iq0,jq0);
955 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
956 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
958 /* EWALD ELECTROSTATICS */
960 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
961 ewrt = _mm_mul_pd(r00,ewtabscale);
962 ewitab = _mm_cvttpd_epi32(ewrt);
964 eweps = _mm_frcz_pd(ewrt);
966 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
968 twoeweps = _mm_add_pd(eweps,eweps);
969 ewitab = _mm_slli_epi32(ewitab,2);
970 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
971 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
972 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
973 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
974 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
975 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
976 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
977 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
978 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
979 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
981 /* LENNARD-JONES DISPERSION/REPULSION */
983 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
984 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
985 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
986 vvdw = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
987 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
989 d = _mm_sub_pd(r00,rswitch);
990 d = _mm_max_pd(d,_mm_setzero_pd());
991 d2 = _mm_mul_pd(d,d);
992 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
994 dsw = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
996 /* Evaluate switch function */
997 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
998 felec = _mm_msub_pd( felec,sw , _mm_mul_pd(rinv00,_mm_mul_pd(velec,dsw)) );
999 fvdw = _mm_msub_pd( fvdw,sw , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
1000 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1002 fscal = _mm_add_pd(felec,fvdw);
1004 fscal = _mm_and_pd(fscal,cutoff_mask);
1006 /* Update vectorial force */
1007 fix0 = _mm_macc_pd(dx00,fscal,fix0);
1008 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
1009 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
1011 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
1012 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
1013 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
1017 /**************************
1018 * CALCULATE INTERACTIONS *
1019 **************************/
1021 if (gmx_mm_any_lt(rsq10,rcutoff2))
1024 r10 = _mm_mul_pd(rsq10,rinv10);
1026 /* Compute parameters for interactions between i and j atoms */
1027 qq10 = _mm_mul_pd(iq1,jq0);
1029 /* EWALD ELECTROSTATICS */
1031 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1032 ewrt = _mm_mul_pd(r10,ewtabscale);
1033 ewitab = _mm_cvttpd_epi32(ewrt);
1035 eweps = _mm_frcz_pd(ewrt);
1037 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1039 twoeweps = _mm_add_pd(eweps,eweps);
1040 ewitab = _mm_slli_epi32(ewitab,2);
1041 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1042 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
1043 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1044 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
1045 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
1046 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1047 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
1048 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
1049 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
1050 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
1052 d = _mm_sub_pd(r10,rswitch);
1053 d = _mm_max_pd(d,_mm_setzero_pd());
1054 d2 = _mm_mul_pd(d,d);
1055 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
1057 dsw = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
1059 /* Evaluate switch function */
1060 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1061 felec = _mm_msub_pd( felec,sw , _mm_mul_pd(rinv10,_mm_mul_pd(velec,dsw)) );
1062 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
1066 fscal = _mm_and_pd(fscal,cutoff_mask);
1068 /* Update vectorial force */
1069 fix1 = _mm_macc_pd(dx10,fscal,fix1);
1070 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
1071 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
1073 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
1074 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
1075 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
1079 /**************************
1080 * CALCULATE INTERACTIONS *
1081 **************************/
1083 if (gmx_mm_any_lt(rsq20,rcutoff2))
1086 r20 = _mm_mul_pd(rsq20,rinv20);
1088 /* Compute parameters for interactions between i and j atoms */
1089 qq20 = _mm_mul_pd(iq2,jq0);
1091 /* EWALD ELECTROSTATICS */
1093 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1094 ewrt = _mm_mul_pd(r20,ewtabscale);
1095 ewitab = _mm_cvttpd_epi32(ewrt);
1097 eweps = _mm_frcz_pd(ewrt);
1099 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1101 twoeweps = _mm_add_pd(eweps,eweps);
1102 ewitab = _mm_slli_epi32(ewitab,2);
1103 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1104 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
1105 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1106 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
1107 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
1108 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1109 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
1110 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
1111 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
1112 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1114 d = _mm_sub_pd(r20,rswitch);
1115 d = _mm_max_pd(d,_mm_setzero_pd());
1116 d2 = _mm_mul_pd(d,d);
1117 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
1119 dsw = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
1121 /* Evaluate switch function */
1122 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1123 felec = _mm_msub_pd( felec,sw , _mm_mul_pd(rinv20,_mm_mul_pd(velec,dsw)) );
1124 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
1128 fscal = _mm_and_pd(fscal,cutoff_mask);
1130 /* Update vectorial force */
1131 fix2 = _mm_macc_pd(dx20,fscal,fix2);
1132 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
1133 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
1135 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
1136 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
1137 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
1141 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
1143 /* Inner loop uses 213 flops */
1146 if(jidx<j_index_end)
1150 j_coord_offsetA = DIM*jnrA;
1152 /* load j atom coordinates */
1153 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1156 /* Calculate displacement vector */
1157 dx00 = _mm_sub_pd(ix0,jx0);
1158 dy00 = _mm_sub_pd(iy0,jy0);
1159 dz00 = _mm_sub_pd(iz0,jz0);
1160 dx10 = _mm_sub_pd(ix1,jx0);
1161 dy10 = _mm_sub_pd(iy1,jy0);
1162 dz10 = _mm_sub_pd(iz1,jz0);
1163 dx20 = _mm_sub_pd(ix2,jx0);
1164 dy20 = _mm_sub_pd(iy2,jy0);
1165 dz20 = _mm_sub_pd(iz2,jz0);
1167 /* Calculate squared distance and things based on it */
1168 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1169 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1170 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1172 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1173 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1174 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1176 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1177 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1178 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1180 /* Load parameters for j particles */
1181 jq0 = _mm_load_sd(charge+jnrA+0);
1182 vdwjidx0A = 2*vdwtype[jnrA+0];
1184 fjx0 = _mm_setzero_pd();
1185 fjy0 = _mm_setzero_pd();
1186 fjz0 = _mm_setzero_pd();
1188 /**************************
1189 * CALCULATE INTERACTIONS *
1190 **************************/
1192 if (gmx_mm_any_lt(rsq00,rcutoff2))
1195 r00 = _mm_mul_pd(rsq00,rinv00);
1197 /* Compute parameters for interactions between i and j atoms */
1198 qq00 = _mm_mul_pd(iq0,jq0);
1199 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
1201 /* EWALD ELECTROSTATICS */
1203 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1204 ewrt = _mm_mul_pd(r00,ewtabscale);
1205 ewitab = _mm_cvttpd_epi32(ewrt);
1207 eweps = _mm_frcz_pd(ewrt);
1209 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1211 twoeweps = _mm_add_pd(eweps,eweps);
1212 ewitab = _mm_slli_epi32(ewitab,2);
1213 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1214 ewtabD = _mm_setzero_pd();
1215 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1216 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
1217 ewtabFn = _mm_setzero_pd();
1218 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1219 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
1220 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
1221 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
1222 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
1224 /* LENNARD-JONES DISPERSION/REPULSION */
1226 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1227 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
1228 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
1229 vvdw = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
1230 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
1232 d = _mm_sub_pd(r00,rswitch);
1233 d = _mm_max_pd(d,_mm_setzero_pd());
1234 d2 = _mm_mul_pd(d,d);
1235 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
1237 dsw = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
1239 /* Evaluate switch function */
1240 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1241 felec = _mm_msub_pd( felec,sw , _mm_mul_pd(rinv00,_mm_mul_pd(velec,dsw)) );
1242 fvdw = _mm_msub_pd( fvdw,sw , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
1243 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1245 fscal = _mm_add_pd(felec,fvdw);
1247 fscal = _mm_and_pd(fscal,cutoff_mask);
1249 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1251 /* Update vectorial force */
1252 fix0 = _mm_macc_pd(dx00,fscal,fix0);
1253 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
1254 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
1256 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
1257 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
1258 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
1262 /**************************
1263 * CALCULATE INTERACTIONS *
1264 **************************/
1266 if (gmx_mm_any_lt(rsq10,rcutoff2))
1269 r10 = _mm_mul_pd(rsq10,rinv10);
1271 /* Compute parameters for interactions between i and j atoms */
1272 qq10 = _mm_mul_pd(iq1,jq0);
1274 /* EWALD ELECTROSTATICS */
1276 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1277 ewrt = _mm_mul_pd(r10,ewtabscale);
1278 ewitab = _mm_cvttpd_epi32(ewrt);
1280 eweps = _mm_frcz_pd(ewrt);
1282 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1284 twoeweps = _mm_add_pd(eweps,eweps);
1285 ewitab = _mm_slli_epi32(ewitab,2);
1286 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1287 ewtabD = _mm_setzero_pd();
1288 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1289 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
1290 ewtabFn = _mm_setzero_pd();
1291 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1292 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
1293 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
1294 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
1295 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
1297 d = _mm_sub_pd(r10,rswitch);
1298 d = _mm_max_pd(d,_mm_setzero_pd());
1299 d2 = _mm_mul_pd(d,d);
1300 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
1302 dsw = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
1304 /* Evaluate switch function */
1305 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1306 felec = _mm_msub_pd( felec,sw , _mm_mul_pd(rinv10,_mm_mul_pd(velec,dsw)) );
1307 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
1311 fscal = _mm_and_pd(fscal,cutoff_mask);
1313 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1315 /* Update vectorial force */
1316 fix1 = _mm_macc_pd(dx10,fscal,fix1);
1317 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
1318 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
1320 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
1321 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
1322 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
1326 /**************************
1327 * CALCULATE INTERACTIONS *
1328 **************************/
1330 if (gmx_mm_any_lt(rsq20,rcutoff2))
1333 r20 = _mm_mul_pd(rsq20,rinv20);
1335 /* Compute parameters for interactions between i and j atoms */
1336 qq20 = _mm_mul_pd(iq2,jq0);
1338 /* EWALD ELECTROSTATICS */
1340 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1341 ewrt = _mm_mul_pd(r20,ewtabscale);
1342 ewitab = _mm_cvttpd_epi32(ewrt);
1344 eweps = _mm_frcz_pd(ewrt);
1346 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1348 twoeweps = _mm_add_pd(eweps,eweps);
1349 ewitab = _mm_slli_epi32(ewitab,2);
1350 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1351 ewtabD = _mm_setzero_pd();
1352 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1353 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
1354 ewtabFn = _mm_setzero_pd();
1355 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1356 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
1357 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
1358 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
1359 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1361 d = _mm_sub_pd(r20,rswitch);
1362 d = _mm_max_pd(d,_mm_setzero_pd());
1363 d2 = _mm_mul_pd(d,d);
1364 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
1366 dsw = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
1368 /* Evaluate switch function */
1369 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1370 felec = _mm_msub_pd( felec,sw , _mm_mul_pd(rinv20,_mm_mul_pd(velec,dsw)) );
1371 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
1375 fscal = _mm_and_pd(fscal,cutoff_mask);
1377 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1379 /* Update vectorial force */
1380 fix2 = _mm_macc_pd(dx20,fscal,fix2);
1381 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
1382 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
1384 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
1385 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
1386 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
1390 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1392 /* Inner loop uses 213 flops */
1395 /* End of innermost loop */
1397 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1398 f+i_coord_offset,fshift+i_shift_offset);
1400 /* Increment number of inner iterations */
1401 inneriter += j_index_end - j_index_start;
1403 /* Outer loop uses 18 flops */
1406 /* Increment number of outer iterations */
1409 /* Update outer/inner flops */
1411 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*213);