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36 * Note: this file was generated by the GROMACS avx_256_double 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_256_double.h"
48 #include "kernelutil_x86_avx_256_double.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwNone_GeomW4P1_VF_avx_256_double
52 * Electrostatics interaction: Ewald
53 * VdW interaction: None
54 * Geometry: Water4-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecEwSw_VdwNone_GeomW4P1_VF_avx_256_double
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, 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 jnrlistE,jnrlistF,jnrlistG,jnrlistH;
77 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
78 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
80 real *shiftvec,*fshift,*x,*f;
81 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
83 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
84 real * vdwioffsetptr1;
85 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
86 real * vdwioffsetptr2;
87 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
88 real * vdwioffsetptr3;
89 __m256d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
90 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
91 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
92 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
93 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
94 __m256d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
95 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
98 __m256d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
99 __m256d beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
101 __m256d rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
102 real rswitch_scalar,d_scalar;
103 __m256d dummy_mask,cutoff_mask;
104 __m128 tmpmask0,tmpmask1;
105 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
106 __m256d one = _mm256_set1_pd(1.0);
107 __m256d two = _mm256_set1_pd(2.0);
113 jindex = nlist->jindex;
115 shiftidx = nlist->shift;
117 shiftvec = fr->shift_vec[0];
118 fshift = fr->fshift[0];
119 facel = _mm256_set1_pd(fr->epsfac);
120 charge = mdatoms->chargeA;
122 sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
123 beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
124 beta2 = _mm256_mul_pd(beta,beta);
125 beta3 = _mm256_mul_pd(beta,beta2);
127 ewtab = fr->ic->tabq_coul_FDV0;
128 ewtabscale = _mm256_set1_pd(fr->ic->tabq_scale);
129 ewtabhalfspace = _mm256_set1_pd(0.5/fr->ic->tabq_scale);
131 /* Setup water-specific parameters */
132 inr = nlist->iinr[0];
133 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
134 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
135 iq3 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
137 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
138 rcutoff_scalar = fr->rcoulomb;
139 rcutoff = _mm256_set1_pd(rcutoff_scalar);
140 rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
142 rswitch_scalar = fr->rcoulomb_switch;
143 rswitch = _mm256_set1_pd(rswitch_scalar);
144 /* Setup switch parameters */
145 d_scalar = rcutoff_scalar-rswitch_scalar;
146 d = _mm256_set1_pd(d_scalar);
147 swV3 = _mm256_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
148 swV4 = _mm256_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
149 swV5 = _mm256_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
150 swF2 = _mm256_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
151 swF3 = _mm256_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
152 swF4 = _mm256_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
154 /* Avoid stupid compiler warnings */
155 jnrA = jnrB = jnrC = jnrD = 0;
164 for(iidx=0;iidx<4*DIM;iidx++)
169 /* Start outer loop over neighborlists */
170 for(iidx=0; iidx<nri; iidx++)
172 /* Load shift vector for this list */
173 i_shift_offset = DIM*shiftidx[iidx];
175 /* Load limits for loop over neighbors */
176 j_index_start = jindex[iidx];
177 j_index_end = jindex[iidx+1];
179 /* Get outer coordinate index */
181 i_coord_offset = DIM*inr;
183 /* Load i particle coords and add shift vector */
184 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
185 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
187 fix1 = _mm256_setzero_pd();
188 fiy1 = _mm256_setzero_pd();
189 fiz1 = _mm256_setzero_pd();
190 fix2 = _mm256_setzero_pd();
191 fiy2 = _mm256_setzero_pd();
192 fiz2 = _mm256_setzero_pd();
193 fix3 = _mm256_setzero_pd();
194 fiy3 = _mm256_setzero_pd();
195 fiz3 = _mm256_setzero_pd();
197 /* Reset potential sums */
198 velecsum = _mm256_setzero_pd();
200 /* Start inner kernel loop */
201 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
204 /* Get j neighbor index, and coordinate index */
209 j_coord_offsetA = DIM*jnrA;
210 j_coord_offsetB = DIM*jnrB;
211 j_coord_offsetC = DIM*jnrC;
212 j_coord_offsetD = DIM*jnrD;
214 /* load j atom coordinates */
215 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
216 x+j_coord_offsetC,x+j_coord_offsetD,
219 /* Calculate displacement vector */
220 dx10 = _mm256_sub_pd(ix1,jx0);
221 dy10 = _mm256_sub_pd(iy1,jy0);
222 dz10 = _mm256_sub_pd(iz1,jz0);
223 dx20 = _mm256_sub_pd(ix2,jx0);
224 dy20 = _mm256_sub_pd(iy2,jy0);
225 dz20 = _mm256_sub_pd(iz2,jz0);
226 dx30 = _mm256_sub_pd(ix3,jx0);
227 dy30 = _mm256_sub_pd(iy3,jy0);
228 dz30 = _mm256_sub_pd(iz3,jz0);
230 /* Calculate squared distance and things based on it */
231 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
232 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
233 rsq30 = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
235 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
236 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
237 rinv30 = gmx_mm256_invsqrt_pd(rsq30);
239 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
240 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
241 rinvsq30 = _mm256_mul_pd(rinv30,rinv30);
243 /* Load parameters for j particles */
244 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
245 charge+jnrC+0,charge+jnrD+0);
247 fjx0 = _mm256_setzero_pd();
248 fjy0 = _mm256_setzero_pd();
249 fjz0 = _mm256_setzero_pd();
251 /**************************
252 * CALCULATE INTERACTIONS *
253 **************************/
255 if (gmx_mm256_any_lt(rsq10,rcutoff2))
258 r10 = _mm256_mul_pd(rsq10,rinv10);
260 /* Compute parameters for interactions between i and j atoms */
261 qq10 = _mm256_mul_pd(iq1,jq0);
263 /* EWALD ELECTROSTATICS */
265 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
266 ewrt = _mm256_mul_pd(r10,ewtabscale);
267 ewitab = _mm256_cvttpd_epi32(ewrt);
268 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
269 ewitab = _mm_slli_epi32(ewitab,2);
270 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
271 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
272 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
273 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
274 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
275 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
276 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
277 velec = _mm256_mul_pd(qq10,_mm256_sub_pd(rinv10,velec));
278 felec = _mm256_mul_pd(_mm256_mul_pd(qq10,rinv10),_mm256_sub_pd(rinvsq10,felec));
280 d = _mm256_sub_pd(r10,rswitch);
281 d = _mm256_max_pd(d,_mm256_setzero_pd());
282 d2 = _mm256_mul_pd(d,d);
283 sw = _mm256_add_pd(one,_mm256_mul_pd(d2,_mm256_mul_pd(d,_mm256_add_pd(swV3,_mm256_mul_pd(d,_mm256_add_pd(swV4,_mm256_mul_pd(d,swV5)))))));
285 dsw = _mm256_mul_pd(d2,_mm256_add_pd(swF2,_mm256_mul_pd(d,_mm256_add_pd(swF3,_mm256_mul_pd(d,swF4)))));
287 /* Evaluate switch function */
288 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
289 felec = _mm256_sub_pd( _mm256_mul_pd(felec,sw) , _mm256_mul_pd(rinv10,_mm256_mul_pd(velec,dsw)) );
290 velec = _mm256_mul_pd(velec,sw);
291 cutoff_mask = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
293 /* Update potential sum for this i atom from the interaction with this j atom. */
294 velec = _mm256_and_pd(velec,cutoff_mask);
295 velecsum = _mm256_add_pd(velecsum,velec);
299 fscal = _mm256_and_pd(fscal,cutoff_mask);
301 /* Calculate temporary vectorial force */
302 tx = _mm256_mul_pd(fscal,dx10);
303 ty = _mm256_mul_pd(fscal,dy10);
304 tz = _mm256_mul_pd(fscal,dz10);
306 /* Update vectorial force */
307 fix1 = _mm256_add_pd(fix1,tx);
308 fiy1 = _mm256_add_pd(fiy1,ty);
309 fiz1 = _mm256_add_pd(fiz1,tz);
311 fjx0 = _mm256_add_pd(fjx0,tx);
312 fjy0 = _mm256_add_pd(fjy0,ty);
313 fjz0 = _mm256_add_pd(fjz0,tz);
317 /**************************
318 * CALCULATE INTERACTIONS *
319 **************************/
321 if (gmx_mm256_any_lt(rsq20,rcutoff2))
324 r20 = _mm256_mul_pd(rsq20,rinv20);
326 /* Compute parameters for interactions between i and j atoms */
327 qq20 = _mm256_mul_pd(iq2,jq0);
329 /* EWALD ELECTROSTATICS */
331 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
332 ewrt = _mm256_mul_pd(r20,ewtabscale);
333 ewitab = _mm256_cvttpd_epi32(ewrt);
334 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
335 ewitab = _mm_slli_epi32(ewitab,2);
336 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
337 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
338 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
339 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
340 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
341 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
342 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
343 velec = _mm256_mul_pd(qq20,_mm256_sub_pd(rinv20,velec));
344 felec = _mm256_mul_pd(_mm256_mul_pd(qq20,rinv20),_mm256_sub_pd(rinvsq20,felec));
346 d = _mm256_sub_pd(r20,rswitch);
347 d = _mm256_max_pd(d,_mm256_setzero_pd());
348 d2 = _mm256_mul_pd(d,d);
349 sw = _mm256_add_pd(one,_mm256_mul_pd(d2,_mm256_mul_pd(d,_mm256_add_pd(swV3,_mm256_mul_pd(d,_mm256_add_pd(swV4,_mm256_mul_pd(d,swV5)))))));
351 dsw = _mm256_mul_pd(d2,_mm256_add_pd(swF2,_mm256_mul_pd(d,_mm256_add_pd(swF3,_mm256_mul_pd(d,swF4)))));
353 /* Evaluate switch function */
354 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
355 felec = _mm256_sub_pd( _mm256_mul_pd(felec,sw) , _mm256_mul_pd(rinv20,_mm256_mul_pd(velec,dsw)) );
356 velec = _mm256_mul_pd(velec,sw);
357 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
359 /* Update potential sum for this i atom from the interaction with this j atom. */
360 velec = _mm256_and_pd(velec,cutoff_mask);
361 velecsum = _mm256_add_pd(velecsum,velec);
365 fscal = _mm256_and_pd(fscal,cutoff_mask);
367 /* Calculate temporary vectorial force */
368 tx = _mm256_mul_pd(fscal,dx20);
369 ty = _mm256_mul_pd(fscal,dy20);
370 tz = _mm256_mul_pd(fscal,dz20);
372 /* Update vectorial force */
373 fix2 = _mm256_add_pd(fix2,tx);
374 fiy2 = _mm256_add_pd(fiy2,ty);
375 fiz2 = _mm256_add_pd(fiz2,tz);
377 fjx0 = _mm256_add_pd(fjx0,tx);
378 fjy0 = _mm256_add_pd(fjy0,ty);
379 fjz0 = _mm256_add_pd(fjz0,tz);
383 /**************************
384 * CALCULATE INTERACTIONS *
385 **************************/
387 if (gmx_mm256_any_lt(rsq30,rcutoff2))
390 r30 = _mm256_mul_pd(rsq30,rinv30);
392 /* Compute parameters for interactions between i and j atoms */
393 qq30 = _mm256_mul_pd(iq3,jq0);
395 /* EWALD ELECTROSTATICS */
397 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
398 ewrt = _mm256_mul_pd(r30,ewtabscale);
399 ewitab = _mm256_cvttpd_epi32(ewrt);
400 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
401 ewitab = _mm_slli_epi32(ewitab,2);
402 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
403 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
404 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
405 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
406 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
407 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
408 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
409 velec = _mm256_mul_pd(qq30,_mm256_sub_pd(rinv30,velec));
410 felec = _mm256_mul_pd(_mm256_mul_pd(qq30,rinv30),_mm256_sub_pd(rinvsq30,felec));
412 d = _mm256_sub_pd(r30,rswitch);
413 d = _mm256_max_pd(d,_mm256_setzero_pd());
414 d2 = _mm256_mul_pd(d,d);
415 sw = _mm256_add_pd(one,_mm256_mul_pd(d2,_mm256_mul_pd(d,_mm256_add_pd(swV3,_mm256_mul_pd(d,_mm256_add_pd(swV4,_mm256_mul_pd(d,swV5)))))));
417 dsw = _mm256_mul_pd(d2,_mm256_add_pd(swF2,_mm256_mul_pd(d,_mm256_add_pd(swF3,_mm256_mul_pd(d,swF4)))));
419 /* Evaluate switch function */
420 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
421 felec = _mm256_sub_pd( _mm256_mul_pd(felec,sw) , _mm256_mul_pd(rinv30,_mm256_mul_pd(velec,dsw)) );
422 velec = _mm256_mul_pd(velec,sw);
423 cutoff_mask = _mm256_cmp_pd(rsq30,rcutoff2,_CMP_LT_OQ);
425 /* Update potential sum for this i atom from the interaction with this j atom. */
426 velec = _mm256_and_pd(velec,cutoff_mask);
427 velecsum = _mm256_add_pd(velecsum,velec);
431 fscal = _mm256_and_pd(fscal,cutoff_mask);
433 /* Calculate temporary vectorial force */
434 tx = _mm256_mul_pd(fscal,dx30);
435 ty = _mm256_mul_pd(fscal,dy30);
436 tz = _mm256_mul_pd(fscal,dz30);
438 /* Update vectorial force */
439 fix3 = _mm256_add_pd(fix3,tx);
440 fiy3 = _mm256_add_pd(fiy3,ty);
441 fiz3 = _mm256_add_pd(fiz3,tz);
443 fjx0 = _mm256_add_pd(fjx0,tx);
444 fjy0 = _mm256_add_pd(fjy0,ty);
445 fjz0 = _mm256_add_pd(fjz0,tz);
449 fjptrA = f+j_coord_offsetA;
450 fjptrB = f+j_coord_offsetB;
451 fjptrC = f+j_coord_offsetC;
452 fjptrD = f+j_coord_offsetD;
454 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
456 /* Inner loop uses 198 flops */
462 /* Get j neighbor index, and coordinate index */
463 jnrlistA = jjnr[jidx];
464 jnrlistB = jjnr[jidx+1];
465 jnrlistC = jjnr[jidx+2];
466 jnrlistD = jjnr[jidx+3];
467 /* Sign of each element will be negative for non-real atoms.
468 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
469 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
471 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
473 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
474 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
475 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
477 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
478 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
479 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
480 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
481 j_coord_offsetA = DIM*jnrA;
482 j_coord_offsetB = DIM*jnrB;
483 j_coord_offsetC = DIM*jnrC;
484 j_coord_offsetD = DIM*jnrD;
486 /* load j atom coordinates */
487 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
488 x+j_coord_offsetC,x+j_coord_offsetD,
491 /* Calculate displacement vector */
492 dx10 = _mm256_sub_pd(ix1,jx0);
493 dy10 = _mm256_sub_pd(iy1,jy0);
494 dz10 = _mm256_sub_pd(iz1,jz0);
495 dx20 = _mm256_sub_pd(ix2,jx0);
496 dy20 = _mm256_sub_pd(iy2,jy0);
497 dz20 = _mm256_sub_pd(iz2,jz0);
498 dx30 = _mm256_sub_pd(ix3,jx0);
499 dy30 = _mm256_sub_pd(iy3,jy0);
500 dz30 = _mm256_sub_pd(iz3,jz0);
502 /* Calculate squared distance and things based on it */
503 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
504 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
505 rsq30 = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
507 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
508 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
509 rinv30 = gmx_mm256_invsqrt_pd(rsq30);
511 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
512 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
513 rinvsq30 = _mm256_mul_pd(rinv30,rinv30);
515 /* Load parameters for j particles */
516 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
517 charge+jnrC+0,charge+jnrD+0);
519 fjx0 = _mm256_setzero_pd();
520 fjy0 = _mm256_setzero_pd();
521 fjz0 = _mm256_setzero_pd();
523 /**************************
524 * CALCULATE INTERACTIONS *
525 **************************/
527 if (gmx_mm256_any_lt(rsq10,rcutoff2))
530 r10 = _mm256_mul_pd(rsq10,rinv10);
531 r10 = _mm256_andnot_pd(dummy_mask,r10);
533 /* Compute parameters for interactions between i and j atoms */
534 qq10 = _mm256_mul_pd(iq1,jq0);
536 /* EWALD ELECTROSTATICS */
538 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
539 ewrt = _mm256_mul_pd(r10,ewtabscale);
540 ewitab = _mm256_cvttpd_epi32(ewrt);
541 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
542 ewitab = _mm_slli_epi32(ewitab,2);
543 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
544 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
545 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
546 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
547 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
548 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
549 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
550 velec = _mm256_mul_pd(qq10,_mm256_sub_pd(rinv10,velec));
551 felec = _mm256_mul_pd(_mm256_mul_pd(qq10,rinv10),_mm256_sub_pd(rinvsq10,felec));
553 d = _mm256_sub_pd(r10,rswitch);
554 d = _mm256_max_pd(d,_mm256_setzero_pd());
555 d2 = _mm256_mul_pd(d,d);
556 sw = _mm256_add_pd(one,_mm256_mul_pd(d2,_mm256_mul_pd(d,_mm256_add_pd(swV3,_mm256_mul_pd(d,_mm256_add_pd(swV4,_mm256_mul_pd(d,swV5)))))));
558 dsw = _mm256_mul_pd(d2,_mm256_add_pd(swF2,_mm256_mul_pd(d,_mm256_add_pd(swF3,_mm256_mul_pd(d,swF4)))));
560 /* Evaluate switch function */
561 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
562 felec = _mm256_sub_pd( _mm256_mul_pd(felec,sw) , _mm256_mul_pd(rinv10,_mm256_mul_pd(velec,dsw)) );
563 velec = _mm256_mul_pd(velec,sw);
564 cutoff_mask = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
566 /* Update potential sum for this i atom from the interaction with this j atom. */
567 velec = _mm256_and_pd(velec,cutoff_mask);
568 velec = _mm256_andnot_pd(dummy_mask,velec);
569 velecsum = _mm256_add_pd(velecsum,velec);
573 fscal = _mm256_and_pd(fscal,cutoff_mask);
575 fscal = _mm256_andnot_pd(dummy_mask,fscal);
577 /* Calculate temporary vectorial force */
578 tx = _mm256_mul_pd(fscal,dx10);
579 ty = _mm256_mul_pd(fscal,dy10);
580 tz = _mm256_mul_pd(fscal,dz10);
582 /* Update vectorial force */
583 fix1 = _mm256_add_pd(fix1,tx);
584 fiy1 = _mm256_add_pd(fiy1,ty);
585 fiz1 = _mm256_add_pd(fiz1,tz);
587 fjx0 = _mm256_add_pd(fjx0,tx);
588 fjy0 = _mm256_add_pd(fjy0,ty);
589 fjz0 = _mm256_add_pd(fjz0,tz);
593 /**************************
594 * CALCULATE INTERACTIONS *
595 **************************/
597 if (gmx_mm256_any_lt(rsq20,rcutoff2))
600 r20 = _mm256_mul_pd(rsq20,rinv20);
601 r20 = _mm256_andnot_pd(dummy_mask,r20);
603 /* Compute parameters for interactions between i and j atoms */
604 qq20 = _mm256_mul_pd(iq2,jq0);
606 /* EWALD ELECTROSTATICS */
608 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
609 ewrt = _mm256_mul_pd(r20,ewtabscale);
610 ewitab = _mm256_cvttpd_epi32(ewrt);
611 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
612 ewitab = _mm_slli_epi32(ewitab,2);
613 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
614 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
615 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
616 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
617 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
618 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
619 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
620 velec = _mm256_mul_pd(qq20,_mm256_sub_pd(rinv20,velec));
621 felec = _mm256_mul_pd(_mm256_mul_pd(qq20,rinv20),_mm256_sub_pd(rinvsq20,felec));
623 d = _mm256_sub_pd(r20,rswitch);
624 d = _mm256_max_pd(d,_mm256_setzero_pd());
625 d2 = _mm256_mul_pd(d,d);
626 sw = _mm256_add_pd(one,_mm256_mul_pd(d2,_mm256_mul_pd(d,_mm256_add_pd(swV3,_mm256_mul_pd(d,_mm256_add_pd(swV4,_mm256_mul_pd(d,swV5)))))));
628 dsw = _mm256_mul_pd(d2,_mm256_add_pd(swF2,_mm256_mul_pd(d,_mm256_add_pd(swF3,_mm256_mul_pd(d,swF4)))));
630 /* Evaluate switch function */
631 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
632 felec = _mm256_sub_pd( _mm256_mul_pd(felec,sw) , _mm256_mul_pd(rinv20,_mm256_mul_pd(velec,dsw)) );
633 velec = _mm256_mul_pd(velec,sw);
634 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
636 /* Update potential sum for this i atom from the interaction with this j atom. */
637 velec = _mm256_and_pd(velec,cutoff_mask);
638 velec = _mm256_andnot_pd(dummy_mask,velec);
639 velecsum = _mm256_add_pd(velecsum,velec);
643 fscal = _mm256_and_pd(fscal,cutoff_mask);
645 fscal = _mm256_andnot_pd(dummy_mask,fscal);
647 /* Calculate temporary vectorial force */
648 tx = _mm256_mul_pd(fscal,dx20);
649 ty = _mm256_mul_pd(fscal,dy20);
650 tz = _mm256_mul_pd(fscal,dz20);
652 /* Update vectorial force */
653 fix2 = _mm256_add_pd(fix2,tx);
654 fiy2 = _mm256_add_pd(fiy2,ty);
655 fiz2 = _mm256_add_pd(fiz2,tz);
657 fjx0 = _mm256_add_pd(fjx0,tx);
658 fjy0 = _mm256_add_pd(fjy0,ty);
659 fjz0 = _mm256_add_pd(fjz0,tz);
663 /**************************
664 * CALCULATE INTERACTIONS *
665 **************************/
667 if (gmx_mm256_any_lt(rsq30,rcutoff2))
670 r30 = _mm256_mul_pd(rsq30,rinv30);
671 r30 = _mm256_andnot_pd(dummy_mask,r30);
673 /* Compute parameters for interactions between i and j atoms */
674 qq30 = _mm256_mul_pd(iq3,jq0);
676 /* EWALD ELECTROSTATICS */
678 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
679 ewrt = _mm256_mul_pd(r30,ewtabscale);
680 ewitab = _mm256_cvttpd_epi32(ewrt);
681 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
682 ewitab = _mm_slli_epi32(ewitab,2);
683 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
684 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
685 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
686 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
687 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
688 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
689 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
690 velec = _mm256_mul_pd(qq30,_mm256_sub_pd(rinv30,velec));
691 felec = _mm256_mul_pd(_mm256_mul_pd(qq30,rinv30),_mm256_sub_pd(rinvsq30,felec));
693 d = _mm256_sub_pd(r30,rswitch);
694 d = _mm256_max_pd(d,_mm256_setzero_pd());
695 d2 = _mm256_mul_pd(d,d);
696 sw = _mm256_add_pd(one,_mm256_mul_pd(d2,_mm256_mul_pd(d,_mm256_add_pd(swV3,_mm256_mul_pd(d,_mm256_add_pd(swV4,_mm256_mul_pd(d,swV5)))))));
698 dsw = _mm256_mul_pd(d2,_mm256_add_pd(swF2,_mm256_mul_pd(d,_mm256_add_pd(swF3,_mm256_mul_pd(d,swF4)))));
700 /* Evaluate switch function */
701 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
702 felec = _mm256_sub_pd( _mm256_mul_pd(felec,sw) , _mm256_mul_pd(rinv30,_mm256_mul_pd(velec,dsw)) );
703 velec = _mm256_mul_pd(velec,sw);
704 cutoff_mask = _mm256_cmp_pd(rsq30,rcutoff2,_CMP_LT_OQ);
706 /* Update potential sum for this i atom from the interaction with this j atom. */
707 velec = _mm256_and_pd(velec,cutoff_mask);
708 velec = _mm256_andnot_pd(dummy_mask,velec);
709 velecsum = _mm256_add_pd(velecsum,velec);
713 fscal = _mm256_and_pd(fscal,cutoff_mask);
715 fscal = _mm256_andnot_pd(dummy_mask,fscal);
717 /* Calculate temporary vectorial force */
718 tx = _mm256_mul_pd(fscal,dx30);
719 ty = _mm256_mul_pd(fscal,dy30);
720 tz = _mm256_mul_pd(fscal,dz30);
722 /* Update vectorial force */
723 fix3 = _mm256_add_pd(fix3,tx);
724 fiy3 = _mm256_add_pd(fiy3,ty);
725 fiz3 = _mm256_add_pd(fiz3,tz);
727 fjx0 = _mm256_add_pd(fjx0,tx);
728 fjy0 = _mm256_add_pd(fjy0,ty);
729 fjz0 = _mm256_add_pd(fjz0,tz);
733 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
734 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
735 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
736 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
738 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
740 /* Inner loop uses 201 flops */
743 /* End of innermost loop */
745 gmx_mm256_update_iforce_3atom_swizzle_pd(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
746 f+i_coord_offset+DIM,fshift+i_shift_offset);
749 /* Update potential energies */
750 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
752 /* Increment number of inner iterations */
753 inneriter += j_index_end - j_index_start;
755 /* Outer loop uses 19 flops */
758 /* Increment number of outer iterations */
761 /* Update outer/inner flops */
763 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4_VF,outeriter*19 + inneriter*201);
766 * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwNone_GeomW4P1_F_avx_256_double
767 * Electrostatics interaction: Ewald
768 * VdW interaction: None
769 * Geometry: Water4-Particle
770 * Calculate force/pot: Force
773 nb_kernel_ElecEwSw_VdwNone_GeomW4P1_F_avx_256_double
774 (t_nblist * gmx_restrict nlist,
775 rvec * gmx_restrict xx,
776 rvec * gmx_restrict ff,
777 t_forcerec * gmx_restrict fr,
778 t_mdatoms * gmx_restrict mdatoms,
779 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
780 t_nrnb * gmx_restrict nrnb)
782 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
783 * just 0 for non-waters.
784 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
785 * jnr indices corresponding to data put in the four positions in the SIMD register.
787 int i_shift_offset,i_coord_offset,outeriter,inneriter;
788 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
789 int jnrA,jnrB,jnrC,jnrD;
790 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
791 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
792 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
793 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
795 real *shiftvec,*fshift,*x,*f;
796 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
798 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
799 real * vdwioffsetptr1;
800 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
801 real * vdwioffsetptr2;
802 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
803 real * vdwioffsetptr3;
804 __m256d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
805 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
806 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
807 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
808 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
809 __m256d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
810 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
813 __m256d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
814 __m256d beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
816 __m256d rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
817 real rswitch_scalar,d_scalar;
818 __m256d dummy_mask,cutoff_mask;
819 __m128 tmpmask0,tmpmask1;
820 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
821 __m256d one = _mm256_set1_pd(1.0);
822 __m256d two = _mm256_set1_pd(2.0);
828 jindex = nlist->jindex;
830 shiftidx = nlist->shift;
832 shiftvec = fr->shift_vec[0];
833 fshift = fr->fshift[0];
834 facel = _mm256_set1_pd(fr->epsfac);
835 charge = mdatoms->chargeA;
837 sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
838 beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
839 beta2 = _mm256_mul_pd(beta,beta);
840 beta3 = _mm256_mul_pd(beta,beta2);
842 ewtab = fr->ic->tabq_coul_FDV0;
843 ewtabscale = _mm256_set1_pd(fr->ic->tabq_scale);
844 ewtabhalfspace = _mm256_set1_pd(0.5/fr->ic->tabq_scale);
846 /* Setup water-specific parameters */
847 inr = nlist->iinr[0];
848 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
849 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
850 iq3 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
852 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
853 rcutoff_scalar = fr->rcoulomb;
854 rcutoff = _mm256_set1_pd(rcutoff_scalar);
855 rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
857 rswitch_scalar = fr->rcoulomb_switch;
858 rswitch = _mm256_set1_pd(rswitch_scalar);
859 /* Setup switch parameters */
860 d_scalar = rcutoff_scalar-rswitch_scalar;
861 d = _mm256_set1_pd(d_scalar);
862 swV3 = _mm256_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
863 swV4 = _mm256_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
864 swV5 = _mm256_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
865 swF2 = _mm256_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
866 swF3 = _mm256_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
867 swF4 = _mm256_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
869 /* Avoid stupid compiler warnings */
870 jnrA = jnrB = jnrC = jnrD = 0;
879 for(iidx=0;iidx<4*DIM;iidx++)
884 /* Start outer loop over neighborlists */
885 for(iidx=0; iidx<nri; iidx++)
887 /* Load shift vector for this list */
888 i_shift_offset = DIM*shiftidx[iidx];
890 /* Load limits for loop over neighbors */
891 j_index_start = jindex[iidx];
892 j_index_end = jindex[iidx+1];
894 /* Get outer coordinate index */
896 i_coord_offset = DIM*inr;
898 /* Load i particle coords and add shift vector */
899 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
900 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
902 fix1 = _mm256_setzero_pd();
903 fiy1 = _mm256_setzero_pd();
904 fiz1 = _mm256_setzero_pd();
905 fix2 = _mm256_setzero_pd();
906 fiy2 = _mm256_setzero_pd();
907 fiz2 = _mm256_setzero_pd();
908 fix3 = _mm256_setzero_pd();
909 fiy3 = _mm256_setzero_pd();
910 fiz3 = _mm256_setzero_pd();
912 /* Start inner kernel loop */
913 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
916 /* Get j neighbor index, and coordinate index */
921 j_coord_offsetA = DIM*jnrA;
922 j_coord_offsetB = DIM*jnrB;
923 j_coord_offsetC = DIM*jnrC;
924 j_coord_offsetD = DIM*jnrD;
926 /* load j atom coordinates */
927 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
928 x+j_coord_offsetC,x+j_coord_offsetD,
931 /* Calculate displacement vector */
932 dx10 = _mm256_sub_pd(ix1,jx0);
933 dy10 = _mm256_sub_pd(iy1,jy0);
934 dz10 = _mm256_sub_pd(iz1,jz0);
935 dx20 = _mm256_sub_pd(ix2,jx0);
936 dy20 = _mm256_sub_pd(iy2,jy0);
937 dz20 = _mm256_sub_pd(iz2,jz0);
938 dx30 = _mm256_sub_pd(ix3,jx0);
939 dy30 = _mm256_sub_pd(iy3,jy0);
940 dz30 = _mm256_sub_pd(iz3,jz0);
942 /* Calculate squared distance and things based on it */
943 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
944 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
945 rsq30 = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
947 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
948 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
949 rinv30 = gmx_mm256_invsqrt_pd(rsq30);
951 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
952 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
953 rinvsq30 = _mm256_mul_pd(rinv30,rinv30);
955 /* Load parameters for j particles */
956 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
957 charge+jnrC+0,charge+jnrD+0);
959 fjx0 = _mm256_setzero_pd();
960 fjy0 = _mm256_setzero_pd();
961 fjz0 = _mm256_setzero_pd();
963 /**************************
964 * CALCULATE INTERACTIONS *
965 **************************/
967 if (gmx_mm256_any_lt(rsq10,rcutoff2))
970 r10 = _mm256_mul_pd(rsq10,rinv10);
972 /* Compute parameters for interactions between i and j atoms */
973 qq10 = _mm256_mul_pd(iq1,jq0);
975 /* EWALD ELECTROSTATICS */
977 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
978 ewrt = _mm256_mul_pd(r10,ewtabscale);
979 ewitab = _mm256_cvttpd_epi32(ewrt);
980 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
981 ewitab = _mm_slli_epi32(ewitab,2);
982 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
983 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
984 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
985 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
986 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
987 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
988 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
989 velec = _mm256_mul_pd(qq10,_mm256_sub_pd(rinv10,velec));
990 felec = _mm256_mul_pd(_mm256_mul_pd(qq10,rinv10),_mm256_sub_pd(rinvsq10,felec));
992 d = _mm256_sub_pd(r10,rswitch);
993 d = _mm256_max_pd(d,_mm256_setzero_pd());
994 d2 = _mm256_mul_pd(d,d);
995 sw = _mm256_add_pd(one,_mm256_mul_pd(d2,_mm256_mul_pd(d,_mm256_add_pd(swV3,_mm256_mul_pd(d,_mm256_add_pd(swV4,_mm256_mul_pd(d,swV5)))))));
997 dsw = _mm256_mul_pd(d2,_mm256_add_pd(swF2,_mm256_mul_pd(d,_mm256_add_pd(swF3,_mm256_mul_pd(d,swF4)))));
999 /* Evaluate switch function */
1000 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1001 felec = _mm256_sub_pd( _mm256_mul_pd(felec,sw) , _mm256_mul_pd(rinv10,_mm256_mul_pd(velec,dsw)) );
1002 cutoff_mask = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
1006 fscal = _mm256_and_pd(fscal,cutoff_mask);
1008 /* Calculate temporary vectorial force */
1009 tx = _mm256_mul_pd(fscal,dx10);
1010 ty = _mm256_mul_pd(fscal,dy10);
1011 tz = _mm256_mul_pd(fscal,dz10);
1013 /* Update vectorial force */
1014 fix1 = _mm256_add_pd(fix1,tx);
1015 fiy1 = _mm256_add_pd(fiy1,ty);
1016 fiz1 = _mm256_add_pd(fiz1,tz);
1018 fjx0 = _mm256_add_pd(fjx0,tx);
1019 fjy0 = _mm256_add_pd(fjy0,ty);
1020 fjz0 = _mm256_add_pd(fjz0,tz);
1024 /**************************
1025 * CALCULATE INTERACTIONS *
1026 **************************/
1028 if (gmx_mm256_any_lt(rsq20,rcutoff2))
1031 r20 = _mm256_mul_pd(rsq20,rinv20);
1033 /* Compute parameters for interactions between i and j atoms */
1034 qq20 = _mm256_mul_pd(iq2,jq0);
1036 /* EWALD ELECTROSTATICS */
1038 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1039 ewrt = _mm256_mul_pd(r20,ewtabscale);
1040 ewitab = _mm256_cvttpd_epi32(ewrt);
1041 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1042 ewitab = _mm_slli_epi32(ewitab,2);
1043 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1044 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
1045 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
1046 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
1047 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
1048 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
1049 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
1050 velec = _mm256_mul_pd(qq20,_mm256_sub_pd(rinv20,velec));
1051 felec = _mm256_mul_pd(_mm256_mul_pd(qq20,rinv20),_mm256_sub_pd(rinvsq20,felec));
1053 d = _mm256_sub_pd(r20,rswitch);
1054 d = _mm256_max_pd(d,_mm256_setzero_pd());
1055 d2 = _mm256_mul_pd(d,d);
1056 sw = _mm256_add_pd(one,_mm256_mul_pd(d2,_mm256_mul_pd(d,_mm256_add_pd(swV3,_mm256_mul_pd(d,_mm256_add_pd(swV4,_mm256_mul_pd(d,swV5)))))));
1058 dsw = _mm256_mul_pd(d2,_mm256_add_pd(swF2,_mm256_mul_pd(d,_mm256_add_pd(swF3,_mm256_mul_pd(d,swF4)))));
1060 /* Evaluate switch function */
1061 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1062 felec = _mm256_sub_pd( _mm256_mul_pd(felec,sw) , _mm256_mul_pd(rinv20,_mm256_mul_pd(velec,dsw)) );
1063 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
1067 fscal = _mm256_and_pd(fscal,cutoff_mask);
1069 /* Calculate temporary vectorial force */
1070 tx = _mm256_mul_pd(fscal,dx20);
1071 ty = _mm256_mul_pd(fscal,dy20);
1072 tz = _mm256_mul_pd(fscal,dz20);
1074 /* Update vectorial force */
1075 fix2 = _mm256_add_pd(fix2,tx);
1076 fiy2 = _mm256_add_pd(fiy2,ty);
1077 fiz2 = _mm256_add_pd(fiz2,tz);
1079 fjx0 = _mm256_add_pd(fjx0,tx);
1080 fjy0 = _mm256_add_pd(fjy0,ty);
1081 fjz0 = _mm256_add_pd(fjz0,tz);
1085 /**************************
1086 * CALCULATE INTERACTIONS *
1087 **************************/
1089 if (gmx_mm256_any_lt(rsq30,rcutoff2))
1092 r30 = _mm256_mul_pd(rsq30,rinv30);
1094 /* Compute parameters for interactions between i and j atoms */
1095 qq30 = _mm256_mul_pd(iq3,jq0);
1097 /* EWALD ELECTROSTATICS */
1099 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1100 ewrt = _mm256_mul_pd(r30,ewtabscale);
1101 ewitab = _mm256_cvttpd_epi32(ewrt);
1102 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1103 ewitab = _mm_slli_epi32(ewitab,2);
1104 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1105 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
1106 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
1107 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
1108 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
1109 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
1110 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
1111 velec = _mm256_mul_pd(qq30,_mm256_sub_pd(rinv30,velec));
1112 felec = _mm256_mul_pd(_mm256_mul_pd(qq30,rinv30),_mm256_sub_pd(rinvsq30,felec));
1114 d = _mm256_sub_pd(r30,rswitch);
1115 d = _mm256_max_pd(d,_mm256_setzero_pd());
1116 d2 = _mm256_mul_pd(d,d);
1117 sw = _mm256_add_pd(one,_mm256_mul_pd(d2,_mm256_mul_pd(d,_mm256_add_pd(swV3,_mm256_mul_pd(d,_mm256_add_pd(swV4,_mm256_mul_pd(d,swV5)))))));
1119 dsw = _mm256_mul_pd(d2,_mm256_add_pd(swF2,_mm256_mul_pd(d,_mm256_add_pd(swF3,_mm256_mul_pd(d,swF4)))));
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 = _mm256_sub_pd( _mm256_mul_pd(felec,sw) , _mm256_mul_pd(rinv30,_mm256_mul_pd(velec,dsw)) );
1124 cutoff_mask = _mm256_cmp_pd(rsq30,rcutoff2,_CMP_LT_OQ);
1128 fscal = _mm256_and_pd(fscal,cutoff_mask);
1130 /* Calculate temporary vectorial force */
1131 tx = _mm256_mul_pd(fscal,dx30);
1132 ty = _mm256_mul_pd(fscal,dy30);
1133 tz = _mm256_mul_pd(fscal,dz30);
1135 /* Update vectorial force */
1136 fix3 = _mm256_add_pd(fix3,tx);
1137 fiy3 = _mm256_add_pd(fiy3,ty);
1138 fiz3 = _mm256_add_pd(fiz3,tz);
1140 fjx0 = _mm256_add_pd(fjx0,tx);
1141 fjy0 = _mm256_add_pd(fjy0,ty);
1142 fjz0 = _mm256_add_pd(fjz0,tz);
1146 fjptrA = f+j_coord_offsetA;
1147 fjptrB = f+j_coord_offsetB;
1148 fjptrC = f+j_coord_offsetC;
1149 fjptrD = f+j_coord_offsetD;
1151 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1153 /* Inner loop uses 189 flops */
1156 if(jidx<j_index_end)
1159 /* Get j neighbor index, and coordinate index */
1160 jnrlistA = jjnr[jidx];
1161 jnrlistB = jjnr[jidx+1];
1162 jnrlistC = jjnr[jidx+2];
1163 jnrlistD = jjnr[jidx+3];
1164 /* Sign of each element will be negative for non-real atoms.
1165 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1166 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
1168 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1170 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
1171 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
1172 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
1174 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1175 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1176 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1177 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1178 j_coord_offsetA = DIM*jnrA;
1179 j_coord_offsetB = DIM*jnrB;
1180 j_coord_offsetC = DIM*jnrC;
1181 j_coord_offsetD = DIM*jnrD;
1183 /* load j atom coordinates */
1184 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1185 x+j_coord_offsetC,x+j_coord_offsetD,
1188 /* Calculate displacement vector */
1189 dx10 = _mm256_sub_pd(ix1,jx0);
1190 dy10 = _mm256_sub_pd(iy1,jy0);
1191 dz10 = _mm256_sub_pd(iz1,jz0);
1192 dx20 = _mm256_sub_pd(ix2,jx0);
1193 dy20 = _mm256_sub_pd(iy2,jy0);
1194 dz20 = _mm256_sub_pd(iz2,jz0);
1195 dx30 = _mm256_sub_pd(ix3,jx0);
1196 dy30 = _mm256_sub_pd(iy3,jy0);
1197 dz30 = _mm256_sub_pd(iz3,jz0);
1199 /* Calculate squared distance and things based on it */
1200 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
1201 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
1202 rsq30 = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
1204 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
1205 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
1206 rinv30 = gmx_mm256_invsqrt_pd(rsq30);
1208 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
1209 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
1210 rinvsq30 = _mm256_mul_pd(rinv30,rinv30);
1212 /* Load parameters for j particles */
1213 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
1214 charge+jnrC+0,charge+jnrD+0);
1216 fjx0 = _mm256_setzero_pd();
1217 fjy0 = _mm256_setzero_pd();
1218 fjz0 = _mm256_setzero_pd();
1220 /**************************
1221 * CALCULATE INTERACTIONS *
1222 **************************/
1224 if (gmx_mm256_any_lt(rsq10,rcutoff2))
1227 r10 = _mm256_mul_pd(rsq10,rinv10);
1228 r10 = _mm256_andnot_pd(dummy_mask,r10);
1230 /* Compute parameters for interactions between i and j atoms */
1231 qq10 = _mm256_mul_pd(iq1,jq0);
1233 /* EWALD ELECTROSTATICS */
1235 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1236 ewrt = _mm256_mul_pd(r10,ewtabscale);
1237 ewitab = _mm256_cvttpd_epi32(ewrt);
1238 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1239 ewitab = _mm_slli_epi32(ewitab,2);
1240 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1241 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
1242 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
1243 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
1244 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
1245 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
1246 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
1247 velec = _mm256_mul_pd(qq10,_mm256_sub_pd(rinv10,velec));
1248 felec = _mm256_mul_pd(_mm256_mul_pd(qq10,rinv10),_mm256_sub_pd(rinvsq10,felec));
1250 d = _mm256_sub_pd(r10,rswitch);
1251 d = _mm256_max_pd(d,_mm256_setzero_pd());
1252 d2 = _mm256_mul_pd(d,d);
1253 sw = _mm256_add_pd(one,_mm256_mul_pd(d2,_mm256_mul_pd(d,_mm256_add_pd(swV3,_mm256_mul_pd(d,_mm256_add_pd(swV4,_mm256_mul_pd(d,swV5)))))));
1255 dsw = _mm256_mul_pd(d2,_mm256_add_pd(swF2,_mm256_mul_pd(d,_mm256_add_pd(swF3,_mm256_mul_pd(d,swF4)))));
1257 /* Evaluate switch function */
1258 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1259 felec = _mm256_sub_pd( _mm256_mul_pd(felec,sw) , _mm256_mul_pd(rinv10,_mm256_mul_pd(velec,dsw)) );
1260 cutoff_mask = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
1264 fscal = _mm256_and_pd(fscal,cutoff_mask);
1266 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1268 /* Calculate temporary vectorial force */
1269 tx = _mm256_mul_pd(fscal,dx10);
1270 ty = _mm256_mul_pd(fscal,dy10);
1271 tz = _mm256_mul_pd(fscal,dz10);
1273 /* Update vectorial force */
1274 fix1 = _mm256_add_pd(fix1,tx);
1275 fiy1 = _mm256_add_pd(fiy1,ty);
1276 fiz1 = _mm256_add_pd(fiz1,tz);
1278 fjx0 = _mm256_add_pd(fjx0,tx);
1279 fjy0 = _mm256_add_pd(fjy0,ty);
1280 fjz0 = _mm256_add_pd(fjz0,tz);
1284 /**************************
1285 * CALCULATE INTERACTIONS *
1286 **************************/
1288 if (gmx_mm256_any_lt(rsq20,rcutoff2))
1291 r20 = _mm256_mul_pd(rsq20,rinv20);
1292 r20 = _mm256_andnot_pd(dummy_mask,r20);
1294 /* Compute parameters for interactions between i and j atoms */
1295 qq20 = _mm256_mul_pd(iq2,jq0);
1297 /* EWALD ELECTROSTATICS */
1299 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1300 ewrt = _mm256_mul_pd(r20,ewtabscale);
1301 ewitab = _mm256_cvttpd_epi32(ewrt);
1302 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1303 ewitab = _mm_slli_epi32(ewitab,2);
1304 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1305 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
1306 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
1307 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
1308 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
1309 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
1310 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
1311 velec = _mm256_mul_pd(qq20,_mm256_sub_pd(rinv20,velec));
1312 felec = _mm256_mul_pd(_mm256_mul_pd(qq20,rinv20),_mm256_sub_pd(rinvsq20,felec));
1314 d = _mm256_sub_pd(r20,rswitch);
1315 d = _mm256_max_pd(d,_mm256_setzero_pd());
1316 d2 = _mm256_mul_pd(d,d);
1317 sw = _mm256_add_pd(one,_mm256_mul_pd(d2,_mm256_mul_pd(d,_mm256_add_pd(swV3,_mm256_mul_pd(d,_mm256_add_pd(swV4,_mm256_mul_pd(d,swV5)))))));
1319 dsw = _mm256_mul_pd(d2,_mm256_add_pd(swF2,_mm256_mul_pd(d,_mm256_add_pd(swF3,_mm256_mul_pd(d,swF4)))));
1321 /* Evaluate switch function */
1322 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1323 felec = _mm256_sub_pd( _mm256_mul_pd(felec,sw) , _mm256_mul_pd(rinv20,_mm256_mul_pd(velec,dsw)) );
1324 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
1328 fscal = _mm256_and_pd(fscal,cutoff_mask);
1330 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1332 /* Calculate temporary vectorial force */
1333 tx = _mm256_mul_pd(fscal,dx20);
1334 ty = _mm256_mul_pd(fscal,dy20);
1335 tz = _mm256_mul_pd(fscal,dz20);
1337 /* Update vectorial force */
1338 fix2 = _mm256_add_pd(fix2,tx);
1339 fiy2 = _mm256_add_pd(fiy2,ty);
1340 fiz2 = _mm256_add_pd(fiz2,tz);
1342 fjx0 = _mm256_add_pd(fjx0,tx);
1343 fjy0 = _mm256_add_pd(fjy0,ty);
1344 fjz0 = _mm256_add_pd(fjz0,tz);
1348 /**************************
1349 * CALCULATE INTERACTIONS *
1350 **************************/
1352 if (gmx_mm256_any_lt(rsq30,rcutoff2))
1355 r30 = _mm256_mul_pd(rsq30,rinv30);
1356 r30 = _mm256_andnot_pd(dummy_mask,r30);
1358 /* Compute parameters for interactions between i and j atoms */
1359 qq30 = _mm256_mul_pd(iq3,jq0);
1361 /* EWALD ELECTROSTATICS */
1363 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1364 ewrt = _mm256_mul_pd(r30,ewtabscale);
1365 ewitab = _mm256_cvttpd_epi32(ewrt);
1366 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1367 ewitab = _mm_slli_epi32(ewitab,2);
1368 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1369 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
1370 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
1371 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
1372 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
1373 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
1374 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
1375 velec = _mm256_mul_pd(qq30,_mm256_sub_pd(rinv30,velec));
1376 felec = _mm256_mul_pd(_mm256_mul_pd(qq30,rinv30),_mm256_sub_pd(rinvsq30,felec));
1378 d = _mm256_sub_pd(r30,rswitch);
1379 d = _mm256_max_pd(d,_mm256_setzero_pd());
1380 d2 = _mm256_mul_pd(d,d);
1381 sw = _mm256_add_pd(one,_mm256_mul_pd(d2,_mm256_mul_pd(d,_mm256_add_pd(swV3,_mm256_mul_pd(d,_mm256_add_pd(swV4,_mm256_mul_pd(d,swV5)))))));
1383 dsw = _mm256_mul_pd(d2,_mm256_add_pd(swF2,_mm256_mul_pd(d,_mm256_add_pd(swF3,_mm256_mul_pd(d,swF4)))));
1385 /* Evaluate switch function */
1386 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1387 felec = _mm256_sub_pd( _mm256_mul_pd(felec,sw) , _mm256_mul_pd(rinv30,_mm256_mul_pd(velec,dsw)) );
1388 cutoff_mask = _mm256_cmp_pd(rsq30,rcutoff2,_CMP_LT_OQ);
1392 fscal = _mm256_and_pd(fscal,cutoff_mask);
1394 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1396 /* Calculate temporary vectorial force */
1397 tx = _mm256_mul_pd(fscal,dx30);
1398 ty = _mm256_mul_pd(fscal,dy30);
1399 tz = _mm256_mul_pd(fscal,dz30);
1401 /* Update vectorial force */
1402 fix3 = _mm256_add_pd(fix3,tx);
1403 fiy3 = _mm256_add_pd(fiy3,ty);
1404 fiz3 = _mm256_add_pd(fiz3,tz);
1406 fjx0 = _mm256_add_pd(fjx0,tx);
1407 fjy0 = _mm256_add_pd(fjy0,ty);
1408 fjz0 = _mm256_add_pd(fjz0,tz);
1412 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1413 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1414 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1415 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1417 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1419 /* Inner loop uses 192 flops */
1422 /* End of innermost loop */
1424 gmx_mm256_update_iforce_3atom_swizzle_pd(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1425 f+i_coord_offset+DIM,fshift+i_shift_offset);
1427 /* Increment number of inner iterations */
1428 inneriter += j_index_end - j_index_start;
1430 /* Outer loop uses 18 flops */
1433 /* Increment number of outer iterations */
1436 /* Update outer/inner flops */
1438 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4_F,outeriter*18 + inneriter*192);