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36 * Note: this file was generated by the GROMACS avx_256_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_256_double.h"
50 #include "kernelutil_x86_avx_256_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3W3_VF_avx_256_double
54 * Electrostatics interaction: Ewald
55 * VdW interaction: LJEwald
56 * Geometry: Water3-Water3
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3W3_VF_avx_256_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,C,D refer to j loop unrolling done with AVX, e.g. for the four 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;
76 int jnrA,jnrB,jnrC,jnrD;
77 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
78 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
79 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
80 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
82 real *shiftvec,*fshift,*x,*f;
83 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
85 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
86 real * vdwioffsetptr0;
87 real * vdwgridioffsetptr0;
88 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
89 real * vdwioffsetptr1;
90 real * vdwgridioffsetptr1;
91 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
92 real * vdwioffsetptr2;
93 real * vdwgridioffsetptr2;
94 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
95 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
96 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
97 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
98 __m256d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
99 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
100 __m256d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
101 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
102 __m256d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
103 __m256d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
104 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
105 __m256d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
106 __m256d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
107 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
108 __m256d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
109 __m256d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
110 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
113 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
116 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
117 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
128 __m256d ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
129 __m256d one_half = _mm256_set1_pd(0.5);
130 __m256d minus_one = _mm256_set1_pd(-1.0);
132 __m256d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
133 __m256d beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
135 __m256d dummy_mask,cutoff_mask;
136 __m128 tmpmask0,tmpmask1;
137 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
138 __m256d one = _mm256_set1_pd(1.0);
139 __m256d two = _mm256_set1_pd(2.0);
145 jindex = nlist->jindex;
147 shiftidx = nlist->shift;
149 shiftvec = fr->shift_vec[0];
150 fshift = fr->fshift[0];
151 facel = _mm256_set1_pd(fr->epsfac);
152 charge = mdatoms->chargeA;
153 nvdwtype = fr->ntype;
155 vdwtype = mdatoms->typeA;
156 vdwgridparam = fr->ljpme_c6grid;
157 sh_lj_ewald = _mm256_set1_pd(fr->ic->sh_lj_ewald);
158 ewclj = _mm256_set1_pd(fr->ewaldcoeff_lj);
159 ewclj2 = _mm256_mul_pd(minus_one,_mm256_mul_pd(ewclj,ewclj));
161 sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
162 beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
163 beta2 = _mm256_mul_pd(beta,beta);
164 beta3 = _mm256_mul_pd(beta,beta2);
166 ewtab = fr->ic->tabq_coul_FDV0;
167 ewtabscale = _mm256_set1_pd(fr->ic->tabq_scale);
168 ewtabhalfspace = _mm256_set1_pd(0.5/fr->ic->tabq_scale);
170 /* Setup water-specific parameters */
171 inr = nlist->iinr[0];
172 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
173 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
174 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
175 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
176 vdwgridioffsetptr0 = vdwgridparam+2*nvdwtype*vdwtype[inr+0];
178 jq0 = _mm256_set1_pd(charge[inr+0]);
179 jq1 = _mm256_set1_pd(charge[inr+1]);
180 jq2 = _mm256_set1_pd(charge[inr+2]);
181 vdwjidx0A = 2*vdwtype[inr+0];
182 qq00 = _mm256_mul_pd(iq0,jq0);
183 c6_00 = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A]);
184 c12_00 = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A+1]);
185 c6grid_00 = _mm256_set1_pd(vdwgridioffsetptr0[vdwjidx0A]);
186 qq01 = _mm256_mul_pd(iq0,jq1);
187 qq02 = _mm256_mul_pd(iq0,jq2);
188 qq10 = _mm256_mul_pd(iq1,jq0);
189 qq11 = _mm256_mul_pd(iq1,jq1);
190 qq12 = _mm256_mul_pd(iq1,jq2);
191 qq20 = _mm256_mul_pd(iq2,jq0);
192 qq21 = _mm256_mul_pd(iq2,jq1);
193 qq22 = _mm256_mul_pd(iq2,jq2);
195 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
196 rcutoff_scalar = fr->rcoulomb;
197 rcutoff = _mm256_set1_pd(rcutoff_scalar);
198 rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
200 sh_vdw_invrcut6 = _mm256_set1_pd(fr->ic->sh_invrc6);
201 rvdw = _mm256_set1_pd(fr->rvdw);
203 /* Avoid stupid compiler warnings */
204 jnrA = jnrB = jnrC = jnrD = 0;
213 for(iidx=0;iidx<4*DIM;iidx++)
218 /* Start outer loop over neighborlists */
219 for(iidx=0; iidx<nri; iidx++)
221 /* Load shift vector for this list */
222 i_shift_offset = DIM*shiftidx[iidx];
224 /* Load limits for loop over neighbors */
225 j_index_start = jindex[iidx];
226 j_index_end = jindex[iidx+1];
228 /* Get outer coordinate index */
230 i_coord_offset = DIM*inr;
232 /* Load i particle coords and add shift vector */
233 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
234 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
236 fix0 = _mm256_setzero_pd();
237 fiy0 = _mm256_setzero_pd();
238 fiz0 = _mm256_setzero_pd();
239 fix1 = _mm256_setzero_pd();
240 fiy1 = _mm256_setzero_pd();
241 fiz1 = _mm256_setzero_pd();
242 fix2 = _mm256_setzero_pd();
243 fiy2 = _mm256_setzero_pd();
244 fiz2 = _mm256_setzero_pd();
246 /* Reset potential sums */
247 velecsum = _mm256_setzero_pd();
248 vvdwsum = _mm256_setzero_pd();
250 /* Start inner kernel loop */
251 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
254 /* Get j neighbor index, and coordinate index */
259 j_coord_offsetA = DIM*jnrA;
260 j_coord_offsetB = DIM*jnrB;
261 j_coord_offsetC = DIM*jnrC;
262 j_coord_offsetD = DIM*jnrD;
264 /* load j atom coordinates */
265 gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
266 x+j_coord_offsetC,x+j_coord_offsetD,
267 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
269 /* Calculate displacement vector */
270 dx00 = _mm256_sub_pd(ix0,jx0);
271 dy00 = _mm256_sub_pd(iy0,jy0);
272 dz00 = _mm256_sub_pd(iz0,jz0);
273 dx01 = _mm256_sub_pd(ix0,jx1);
274 dy01 = _mm256_sub_pd(iy0,jy1);
275 dz01 = _mm256_sub_pd(iz0,jz1);
276 dx02 = _mm256_sub_pd(ix0,jx2);
277 dy02 = _mm256_sub_pd(iy0,jy2);
278 dz02 = _mm256_sub_pd(iz0,jz2);
279 dx10 = _mm256_sub_pd(ix1,jx0);
280 dy10 = _mm256_sub_pd(iy1,jy0);
281 dz10 = _mm256_sub_pd(iz1,jz0);
282 dx11 = _mm256_sub_pd(ix1,jx1);
283 dy11 = _mm256_sub_pd(iy1,jy1);
284 dz11 = _mm256_sub_pd(iz1,jz1);
285 dx12 = _mm256_sub_pd(ix1,jx2);
286 dy12 = _mm256_sub_pd(iy1,jy2);
287 dz12 = _mm256_sub_pd(iz1,jz2);
288 dx20 = _mm256_sub_pd(ix2,jx0);
289 dy20 = _mm256_sub_pd(iy2,jy0);
290 dz20 = _mm256_sub_pd(iz2,jz0);
291 dx21 = _mm256_sub_pd(ix2,jx1);
292 dy21 = _mm256_sub_pd(iy2,jy1);
293 dz21 = _mm256_sub_pd(iz2,jz1);
294 dx22 = _mm256_sub_pd(ix2,jx2);
295 dy22 = _mm256_sub_pd(iy2,jy2);
296 dz22 = _mm256_sub_pd(iz2,jz2);
298 /* Calculate squared distance and things based on it */
299 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
300 rsq01 = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
301 rsq02 = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
302 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
303 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
304 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
305 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
306 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
307 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
309 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
310 rinv01 = gmx_mm256_invsqrt_pd(rsq01);
311 rinv02 = gmx_mm256_invsqrt_pd(rsq02);
312 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
313 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
314 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
315 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
316 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
317 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
319 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
320 rinvsq01 = _mm256_mul_pd(rinv01,rinv01);
321 rinvsq02 = _mm256_mul_pd(rinv02,rinv02);
322 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
323 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
324 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
325 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
326 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
327 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
329 fjx0 = _mm256_setzero_pd();
330 fjy0 = _mm256_setzero_pd();
331 fjz0 = _mm256_setzero_pd();
332 fjx1 = _mm256_setzero_pd();
333 fjy1 = _mm256_setzero_pd();
334 fjz1 = _mm256_setzero_pd();
335 fjx2 = _mm256_setzero_pd();
336 fjy2 = _mm256_setzero_pd();
337 fjz2 = _mm256_setzero_pd();
339 /**************************
340 * CALCULATE INTERACTIONS *
341 **************************/
343 if (gmx_mm256_any_lt(rsq00,rcutoff2))
346 r00 = _mm256_mul_pd(rsq00,rinv00);
348 /* EWALD ELECTROSTATICS */
350 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
351 ewrt = _mm256_mul_pd(r00,ewtabscale);
352 ewitab = _mm256_cvttpd_epi32(ewrt);
353 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
354 ewitab = _mm_slli_epi32(ewitab,2);
355 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
356 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
357 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
358 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
359 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
360 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
361 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
362 velec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_sub_pd(rinv00,sh_ewald),velec));
363 felec = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
365 /* Analytical LJ-PME */
366 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
367 ewcljrsq = _mm256_mul_pd(ewclj2,rsq00);
368 ewclj6 = _mm256_mul_pd(ewclj2,_mm256_mul_pd(ewclj2,ewclj2));
369 exponent = gmx_simd_exp_d(ewcljrsq);
370 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
371 poly = _mm256_mul_pd(exponent,_mm256_add_pd(_mm256_sub_pd(one,ewcljrsq),_mm256_mul_pd(_mm256_mul_pd(ewcljrsq,ewcljrsq),one_half)));
372 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
373 vvdw6 = _mm256_mul_pd(_mm256_sub_pd(c6_00,_mm256_mul_pd(c6grid_00,_mm256_sub_pd(one,poly))),rinvsix);
374 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
375 vvdw = _mm256_sub_pd(_mm256_mul_pd( _mm256_sub_pd(vvdw12 , _mm256_mul_pd(c12_00,_mm256_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
376 _mm256_mul_pd( _mm256_sub_pd(vvdw6,_mm256_add_pd(_mm256_mul_pd(c6_00,sh_vdw_invrcut6),_mm256_mul_pd(c6grid_00,sh_lj_ewald))),one_sixth));
377 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
378 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,_mm256_sub_pd(vvdw6,_mm256_mul_pd(_mm256_mul_pd(c6grid_00,one_sixth),_mm256_mul_pd(exponent,ewclj6)))),rinvsq00);
380 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
382 /* Update potential sum for this i atom from the interaction with this j atom. */
383 velec = _mm256_and_pd(velec,cutoff_mask);
384 velecsum = _mm256_add_pd(velecsum,velec);
385 vvdw = _mm256_and_pd(vvdw,cutoff_mask);
386 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
388 fscal = _mm256_add_pd(felec,fvdw);
390 fscal = _mm256_and_pd(fscal,cutoff_mask);
392 /* Calculate temporary vectorial force */
393 tx = _mm256_mul_pd(fscal,dx00);
394 ty = _mm256_mul_pd(fscal,dy00);
395 tz = _mm256_mul_pd(fscal,dz00);
397 /* Update vectorial force */
398 fix0 = _mm256_add_pd(fix0,tx);
399 fiy0 = _mm256_add_pd(fiy0,ty);
400 fiz0 = _mm256_add_pd(fiz0,tz);
402 fjx0 = _mm256_add_pd(fjx0,tx);
403 fjy0 = _mm256_add_pd(fjy0,ty);
404 fjz0 = _mm256_add_pd(fjz0,tz);
408 /**************************
409 * CALCULATE INTERACTIONS *
410 **************************/
412 if (gmx_mm256_any_lt(rsq01,rcutoff2))
415 r01 = _mm256_mul_pd(rsq01,rinv01);
417 /* EWALD ELECTROSTATICS */
419 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
420 ewrt = _mm256_mul_pd(r01,ewtabscale);
421 ewitab = _mm256_cvttpd_epi32(ewrt);
422 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
423 ewitab = _mm_slli_epi32(ewitab,2);
424 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
425 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
426 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
427 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
428 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
429 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
430 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
431 velec = _mm256_mul_pd(qq01,_mm256_sub_pd(_mm256_sub_pd(rinv01,sh_ewald),velec));
432 felec = _mm256_mul_pd(_mm256_mul_pd(qq01,rinv01),_mm256_sub_pd(rinvsq01,felec));
434 cutoff_mask = _mm256_cmp_pd(rsq01,rcutoff2,_CMP_LT_OQ);
436 /* Update potential sum for this i atom from the interaction with this j atom. */
437 velec = _mm256_and_pd(velec,cutoff_mask);
438 velecsum = _mm256_add_pd(velecsum,velec);
442 fscal = _mm256_and_pd(fscal,cutoff_mask);
444 /* Calculate temporary vectorial force */
445 tx = _mm256_mul_pd(fscal,dx01);
446 ty = _mm256_mul_pd(fscal,dy01);
447 tz = _mm256_mul_pd(fscal,dz01);
449 /* Update vectorial force */
450 fix0 = _mm256_add_pd(fix0,tx);
451 fiy0 = _mm256_add_pd(fiy0,ty);
452 fiz0 = _mm256_add_pd(fiz0,tz);
454 fjx1 = _mm256_add_pd(fjx1,tx);
455 fjy1 = _mm256_add_pd(fjy1,ty);
456 fjz1 = _mm256_add_pd(fjz1,tz);
460 /**************************
461 * CALCULATE INTERACTIONS *
462 **************************/
464 if (gmx_mm256_any_lt(rsq02,rcutoff2))
467 r02 = _mm256_mul_pd(rsq02,rinv02);
469 /* EWALD ELECTROSTATICS */
471 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
472 ewrt = _mm256_mul_pd(r02,ewtabscale);
473 ewitab = _mm256_cvttpd_epi32(ewrt);
474 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
475 ewitab = _mm_slli_epi32(ewitab,2);
476 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
477 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
478 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
479 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
480 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
481 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
482 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
483 velec = _mm256_mul_pd(qq02,_mm256_sub_pd(_mm256_sub_pd(rinv02,sh_ewald),velec));
484 felec = _mm256_mul_pd(_mm256_mul_pd(qq02,rinv02),_mm256_sub_pd(rinvsq02,felec));
486 cutoff_mask = _mm256_cmp_pd(rsq02,rcutoff2,_CMP_LT_OQ);
488 /* Update potential sum for this i atom from the interaction with this j atom. */
489 velec = _mm256_and_pd(velec,cutoff_mask);
490 velecsum = _mm256_add_pd(velecsum,velec);
494 fscal = _mm256_and_pd(fscal,cutoff_mask);
496 /* Calculate temporary vectorial force */
497 tx = _mm256_mul_pd(fscal,dx02);
498 ty = _mm256_mul_pd(fscal,dy02);
499 tz = _mm256_mul_pd(fscal,dz02);
501 /* Update vectorial force */
502 fix0 = _mm256_add_pd(fix0,tx);
503 fiy0 = _mm256_add_pd(fiy0,ty);
504 fiz0 = _mm256_add_pd(fiz0,tz);
506 fjx2 = _mm256_add_pd(fjx2,tx);
507 fjy2 = _mm256_add_pd(fjy2,ty);
508 fjz2 = _mm256_add_pd(fjz2,tz);
512 /**************************
513 * CALCULATE INTERACTIONS *
514 **************************/
516 if (gmx_mm256_any_lt(rsq10,rcutoff2))
519 r10 = _mm256_mul_pd(rsq10,rinv10);
521 /* EWALD ELECTROSTATICS */
523 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
524 ewrt = _mm256_mul_pd(r10,ewtabscale);
525 ewitab = _mm256_cvttpd_epi32(ewrt);
526 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
527 ewitab = _mm_slli_epi32(ewitab,2);
528 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
529 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
530 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
531 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
532 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
533 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
534 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
535 velec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_sub_pd(rinv10,sh_ewald),velec));
536 felec = _mm256_mul_pd(_mm256_mul_pd(qq10,rinv10),_mm256_sub_pd(rinvsq10,felec));
538 cutoff_mask = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
540 /* Update potential sum for this i atom from the interaction with this j atom. */
541 velec = _mm256_and_pd(velec,cutoff_mask);
542 velecsum = _mm256_add_pd(velecsum,velec);
546 fscal = _mm256_and_pd(fscal,cutoff_mask);
548 /* Calculate temporary vectorial force */
549 tx = _mm256_mul_pd(fscal,dx10);
550 ty = _mm256_mul_pd(fscal,dy10);
551 tz = _mm256_mul_pd(fscal,dz10);
553 /* Update vectorial force */
554 fix1 = _mm256_add_pd(fix1,tx);
555 fiy1 = _mm256_add_pd(fiy1,ty);
556 fiz1 = _mm256_add_pd(fiz1,tz);
558 fjx0 = _mm256_add_pd(fjx0,tx);
559 fjy0 = _mm256_add_pd(fjy0,ty);
560 fjz0 = _mm256_add_pd(fjz0,tz);
564 /**************************
565 * CALCULATE INTERACTIONS *
566 **************************/
568 if (gmx_mm256_any_lt(rsq11,rcutoff2))
571 r11 = _mm256_mul_pd(rsq11,rinv11);
573 /* EWALD ELECTROSTATICS */
575 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
576 ewrt = _mm256_mul_pd(r11,ewtabscale);
577 ewitab = _mm256_cvttpd_epi32(ewrt);
578 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
579 ewitab = _mm_slli_epi32(ewitab,2);
580 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
581 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
582 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
583 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
584 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
585 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
586 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
587 velec = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_sub_pd(rinv11,sh_ewald),velec));
588 felec = _mm256_mul_pd(_mm256_mul_pd(qq11,rinv11),_mm256_sub_pd(rinvsq11,felec));
590 cutoff_mask = _mm256_cmp_pd(rsq11,rcutoff2,_CMP_LT_OQ);
592 /* Update potential sum for this i atom from the interaction with this j atom. */
593 velec = _mm256_and_pd(velec,cutoff_mask);
594 velecsum = _mm256_add_pd(velecsum,velec);
598 fscal = _mm256_and_pd(fscal,cutoff_mask);
600 /* Calculate temporary vectorial force */
601 tx = _mm256_mul_pd(fscal,dx11);
602 ty = _mm256_mul_pd(fscal,dy11);
603 tz = _mm256_mul_pd(fscal,dz11);
605 /* Update vectorial force */
606 fix1 = _mm256_add_pd(fix1,tx);
607 fiy1 = _mm256_add_pd(fiy1,ty);
608 fiz1 = _mm256_add_pd(fiz1,tz);
610 fjx1 = _mm256_add_pd(fjx1,tx);
611 fjy1 = _mm256_add_pd(fjy1,ty);
612 fjz1 = _mm256_add_pd(fjz1,tz);
616 /**************************
617 * CALCULATE INTERACTIONS *
618 **************************/
620 if (gmx_mm256_any_lt(rsq12,rcutoff2))
623 r12 = _mm256_mul_pd(rsq12,rinv12);
625 /* EWALD ELECTROSTATICS */
627 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
628 ewrt = _mm256_mul_pd(r12,ewtabscale);
629 ewitab = _mm256_cvttpd_epi32(ewrt);
630 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
631 ewitab = _mm_slli_epi32(ewitab,2);
632 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
633 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
634 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
635 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
636 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
637 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
638 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
639 velec = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_sub_pd(rinv12,sh_ewald),velec));
640 felec = _mm256_mul_pd(_mm256_mul_pd(qq12,rinv12),_mm256_sub_pd(rinvsq12,felec));
642 cutoff_mask = _mm256_cmp_pd(rsq12,rcutoff2,_CMP_LT_OQ);
644 /* Update potential sum for this i atom from the interaction with this j atom. */
645 velec = _mm256_and_pd(velec,cutoff_mask);
646 velecsum = _mm256_add_pd(velecsum,velec);
650 fscal = _mm256_and_pd(fscal,cutoff_mask);
652 /* Calculate temporary vectorial force */
653 tx = _mm256_mul_pd(fscal,dx12);
654 ty = _mm256_mul_pd(fscal,dy12);
655 tz = _mm256_mul_pd(fscal,dz12);
657 /* Update vectorial force */
658 fix1 = _mm256_add_pd(fix1,tx);
659 fiy1 = _mm256_add_pd(fiy1,ty);
660 fiz1 = _mm256_add_pd(fiz1,tz);
662 fjx2 = _mm256_add_pd(fjx2,tx);
663 fjy2 = _mm256_add_pd(fjy2,ty);
664 fjz2 = _mm256_add_pd(fjz2,tz);
668 /**************************
669 * CALCULATE INTERACTIONS *
670 **************************/
672 if (gmx_mm256_any_lt(rsq20,rcutoff2))
675 r20 = _mm256_mul_pd(rsq20,rinv20);
677 /* EWALD ELECTROSTATICS */
679 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
680 ewrt = _mm256_mul_pd(r20,ewtabscale);
681 ewitab = _mm256_cvttpd_epi32(ewrt);
682 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
683 ewitab = _mm_slli_epi32(ewitab,2);
684 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
685 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
686 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
687 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
688 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
689 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
690 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
691 velec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_sub_pd(rinv20,sh_ewald),velec));
692 felec = _mm256_mul_pd(_mm256_mul_pd(qq20,rinv20),_mm256_sub_pd(rinvsq20,felec));
694 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
696 /* Update potential sum for this i atom from the interaction with this j atom. */
697 velec = _mm256_and_pd(velec,cutoff_mask);
698 velecsum = _mm256_add_pd(velecsum,velec);
702 fscal = _mm256_and_pd(fscal,cutoff_mask);
704 /* Calculate temporary vectorial force */
705 tx = _mm256_mul_pd(fscal,dx20);
706 ty = _mm256_mul_pd(fscal,dy20);
707 tz = _mm256_mul_pd(fscal,dz20);
709 /* Update vectorial force */
710 fix2 = _mm256_add_pd(fix2,tx);
711 fiy2 = _mm256_add_pd(fiy2,ty);
712 fiz2 = _mm256_add_pd(fiz2,tz);
714 fjx0 = _mm256_add_pd(fjx0,tx);
715 fjy0 = _mm256_add_pd(fjy0,ty);
716 fjz0 = _mm256_add_pd(fjz0,tz);
720 /**************************
721 * CALCULATE INTERACTIONS *
722 **************************/
724 if (gmx_mm256_any_lt(rsq21,rcutoff2))
727 r21 = _mm256_mul_pd(rsq21,rinv21);
729 /* EWALD ELECTROSTATICS */
731 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
732 ewrt = _mm256_mul_pd(r21,ewtabscale);
733 ewitab = _mm256_cvttpd_epi32(ewrt);
734 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
735 ewitab = _mm_slli_epi32(ewitab,2);
736 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
737 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
738 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
739 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
740 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
741 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
742 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
743 velec = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_sub_pd(rinv21,sh_ewald),velec));
744 felec = _mm256_mul_pd(_mm256_mul_pd(qq21,rinv21),_mm256_sub_pd(rinvsq21,felec));
746 cutoff_mask = _mm256_cmp_pd(rsq21,rcutoff2,_CMP_LT_OQ);
748 /* Update potential sum for this i atom from the interaction with this j atom. */
749 velec = _mm256_and_pd(velec,cutoff_mask);
750 velecsum = _mm256_add_pd(velecsum,velec);
754 fscal = _mm256_and_pd(fscal,cutoff_mask);
756 /* Calculate temporary vectorial force */
757 tx = _mm256_mul_pd(fscal,dx21);
758 ty = _mm256_mul_pd(fscal,dy21);
759 tz = _mm256_mul_pd(fscal,dz21);
761 /* Update vectorial force */
762 fix2 = _mm256_add_pd(fix2,tx);
763 fiy2 = _mm256_add_pd(fiy2,ty);
764 fiz2 = _mm256_add_pd(fiz2,tz);
766 fjx1 = _mm256_add_pd(fjx1,tx);
767 fjy1 = _mm256_add_pd(fjy1,ty);
768 fjz1 = _mm256_add_pd(fjz1,tz);
772 /**************************
773 * CALCULATE INTERACTIONS *
774 **************************/
776 if (gmx_mm256_any_lt(rsq22,rcutoff2))
779 r22 = _mm256_mul_pd(rsq22,rinv22);
781 /* EWALD ELECTROSTATICS */
783 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
784 ewrt = _mm256_mul_pd(r22,ewtabscale);
785 ewitab = _mm256_cvttpd_epi32(ewrt);
786 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
787 ewitab = _mm_slli_epi32(ewitab,2);
788 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
789 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
790 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
791 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
792 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
793 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
794 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
795 velec = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_sub_pd(rinv22,sh_ewald),velec));
796 felec = _mm256_mul_pd(_mm256_mul_pd(qq22,rinv22),_mm256_sub_pd(rinvsq22,felec));
798 cutoff_mask = _mm256_cmp_pd(rsq22,rcutoff2,_CMP_LT_OQ);
800 /* Update potential sum for this i atom from the interaction with this j atom. */
801 velec = _mm256_and_pd(velec,cutoff_mask);
802 velecsum = _mm256_add_pd(velecsum,velec);
806 fscal = _mm256_and_pd(fscal,cutoff_mask);
808 /* Calculate temporary vectorial force */
809 tx = _mm256_mul_pd(fscal,dx22);
810 ty = _mm256_mul_pd(fscal,dy22);
811 tz = _mm256_mul_pd(fscal,dz22);
813 /* Update vectorial force */
814 fix2 = _mm256_add_pd(fix2,tx);
815 fiy2 = _mm256_add_pd(fiy2,ty);
816 fiz2 = _mm256_add_pd(fiz2,tz);
818 fjx2 = _mm256_add_pd(fjx2,tx);
819 fjy2 = _mm256_add_pd(fjy2,ty);
820 fjz2 = _mm256_add_pd(fjz2,tz);
824 fjptrA = f+j_coord_offsetA;
825 fjptrB = f+j_coord_offsetB;
826 fjptrC = f+j_coord_offsetC;
827 fjptrD = f+j_coord_offsetD;
829 gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
830 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
832 /* Inner loop uses 450 flops */
838 /* Get j neighbor index, and coordinate index */
839 jnrlistA = jjnr[jidx];
840 jnrlistB = jjnr[jidx+1];
841 jnrlistC = jjnr[jidx+2];
842 jnrlistD = jjnr[jidx+3];
843 /* Sign of each element will be negative for non-real atoms.
844 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
845 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
847 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
849 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
850 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
851 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
853 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
854 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
855 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
856 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
857 j_coord_offsetA = DIM*jnrA;
858 j_coord_offsetB = DIM*jnrB;
859 j_coord_offsetC = DIM*jnrC;
860 j_coord_offsetD = DIM*jnrD;
862 /* load j atom coordinates */
863 gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
864 x+j_coord_offsetC,x+j_coord_offsetD,
865 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
867 /* Calculate displacement vector */
868 dx00 = _mm256_sub_pd(ix0,jx0);
869 dy00 = _mm256_sub_pd(iy0,jy0);
870 dz00 = _mm256_sub_pd(iz0,jz0);
871 dx01 = _mm256_sub_pd(ix0,jx1);
872 dy01 = _mm256_sub_pd(iy0,jy1);
873 dz01 = _mm256_sub_pd(iz0,jz1);
874 dx02 = _mm256_sub_pd(ix0,jx2);
875 dy02 = _mm256_sub_pd(iy0,jy2);
876 dz02 = _mm256_sub_pd(iz0,jz2);
877 dx10 = _mm256_sub_pd(ix1,jx0);
878 dy10 = _mm256_sub_pd(iy1,jy0);
879 dz10 = _mm256_sub_pd(iz1,jz0);
880 dx11 = _mm256_sub_pd(ix1,jx1);
881 dy11 = _mm256_sub_pd(iy1,jy1);
882 dz11 = _mm256_sub_pd(iz1,jz1);
883 dx12 = _mm256_sub_pd(ix1,jx2);
884 dy12 = _mm256_sub_pd(iy1,jy2);
885 dz12 = _mm256_sub_pd(iz1,jz2);
886 dx20 = _mm256_sub_pd(ix2,jx0);
887 dy20 = _mm256_sub_pd(iy2,jy0);
888 dz20 = _mm256_sub_pd(iz2,jz0);
889 dx21 = _mm256_sub_pd(ix2,jx1);
890 dy21 = _mm256_sub_pd(iy2,jy1);
891 dz21 = _mm256_sub_pd(iz2,jz1);
892 dx22 = _mm256_sub_pd(ix2,jx2);
893 dy22 = _mm256_sub_pd(iy2,jy2);
894 dz22 = _mm256_sub_pd(iz2,jz2);
896 /* Calculate squared distance and things based on it */
897 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
898 rsq01 = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
899 rsq02 = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
900 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
901 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
902 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
903 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
904 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
905 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
907 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
908 rinv01 = gmx_mm256_invsqrt_pd(rsq01);
909 rinv02 = gmx_mm256_invsqrt_pd(rsq02);
910 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
911 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
912 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
913 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
914 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
915 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
917 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
918 rinvsq01 = _mm256_mul_pd(rinv01,rinv01);
919 rinvsq02 = _mm256_mul_pd(rinv02,rinv02);
920 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
921 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
922 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
923 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
924 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
925 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
927 fjx0 = _mm256_setzero_pd();
928 fjy0 = _mm256_setzero_pd();
929 fjz0 = _mm256_setzero_pd();
930 fjx1 = _mm256_setzero_pd();
931 fjy1 = _mm256_setzero_pd();
932 fjz1 = _mm256_setzero_pd();
933 fjx2 = _mm256_setzero_pd();
934 fjy2 = _mm256_setzero_pd();
935 fjz2 = _mm256_setzero_pd();
937 /**************************
938 * CALCULATE INTERACTIONS *
939 **************************/
941 if (gmx_mm256_any_lt(rsq00,rcutoff2))
944 r00 = _mm256_mul_pd(rsq00,rinv00);
945 r00 = _mm256_andnot_pd(dummy_mask,r00);
947 /* EWALD ELECTROSTATICS */
949 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
950 ewrt = _mm256_mul_pd(r00,ewtabscale);
951 ewitab = _mm256_cvttpd_epi32(ewrt);
952 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
953 ewitab = _mm_slli_epi32(ewitab,2);
954 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
955 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
956 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
957 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
958 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
959 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
960 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
961 velec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_sub_pd(rinv00,sh_ewald),velec));
962 felec = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
964 /* Analytical LJ-PME */
965 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
966 ewcljrsq = _mm256_mul_pd(ewclj2,rsq00);
967 ewclj6 = _mm256_mul_pd(ewclj2,_mm256_mul_pd(ewclj2,ewclj2));
968 exponent = gmx_simd_exp_d(ewcljrsq);
969 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
970 poly = _mm256_mul_pd(exponent,_mm256_add_pd(_mm256_sub_pd(one,ewcljrsq),_mm256_mul_pd(_mm256_mul_pd(ewcljrsq,ewcljrsq),one_half)));
971 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
972 vvdw6 = _mm256_mul_pd(_mm256_sub_pd(c6_00,_mm256_mul_pd(c6grid_00,_mm256_sub_pd(one,poly))),rinvsix);
973 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
974 vvdw = _mm256_sub_pd(_mm256_mul_pd( _mm256_sub_pd(vvdw12 , _mm256_mul_pd(c12_00,_mm256_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
975 _mm256_mul_pd( _mm256_sub_pd(vvdw6,_mm256_add_pd(_mm256_mul_pd(c6_00,sh_vdw_invrcut6),_mm256_mul_pd(c6grid_00,sh_lj_ewald))),one_sixth));
976 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
977 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,_mm256_sub_pd(vvdw6,_mm256_mul_pd(_mm256_mul_pd(c6grid_00,one_sixth),_mm256_mul_pd(exponent,ewclj6)))),rinvsq00);
979 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
981 /* Update potential sum for this i atom from the interaction with this j atom. */
982 velec = _mm256_and_pd(velec,cutoff_mask);
983 velec = _mm256_andnot_pd(dummy_mask,velec);
984 velecsum = _mm256_add_pd(velecsum,velec);
985 vvdw = _mm256_and_pd(vvdw,cutoff_mask);
986 vvdw = _mm256_andnot_pd(dummy_mask,vvdw);
987 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
989 fscal = _mm256_add_pd(felec,fvdw);
991 fscal = _mm256_and_pd(fscal,cutoff_mask);
993 fscal = _mm256_andnot_pd(dummy_mask,fscal);
995 /* Calculate temporary vectorial force */
996 tx = _mm256_mul_pd(fscal,dx00);
997 ty = _mm256_mul_pd(fscal,dy00);
998 tz = _mm256_mul_pd(fscal,dz00);
1000 /* Update vectorial force */
1001 fix0 = _mm256_add_pd(fix0,tx);
1002 fiy0 = _mm256_add_pd(fiy0,ty);
1003 fiz0 = _mm256_add_pd(fiz0,tz);
1005 fjx0 = _mm256_add_pd(fjx0,tx);
1006 fjy0 = _mm256_add_pd(fjy0,ty);
1007 fjz0 = _mm256_add_pd(fjz0,tz);
1011 /**************************
1012 * CALCULATE INTERACTIONS *
1013 **************************/
1015 if (gmx_mm256_any_lt(rsq01,rcutoff2))
1018 r01 = _mm256_mul_pd(rsq01,rinv01);
1019 r01 = _mm256_andnot_pd(dummy_mask,r01);
1021 /* EWALD ELECTROSTATICS */
1023 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1024 ewrt = _mm256_mul_pd(r01,ewtabscale);
1025 ewitab = _mm256_cvttpd_epi32(ewrt);
1026 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1027 ewitab = _mm_slli_epi32(ewitab,2);
1028 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1029 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
1030 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
1031 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
1032 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
1033 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
1034 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
1035 velec = _mm256_mul_pd(qq01,_mm256_sub_pd(_mm256_sub_pd(rinv01,sh_ewald),velec));
1036 felec = _mm256_mul_pd(_mm256_mul_pd(qq01,rinv01),_mm256_sub_pd(rinvsq01,felec));
1038 cutoff_mask = _mm256_cmp_pd(rsq01,rcutoff2,_CMP_LT_OQ);
1040 /* Update potential sum for this i atom from the interaction with this j atom. */
1041 velec = _mm256_and_pd(velec,cutoff_mask);
1042 velec = _mm256_andnot_pd(dummy_mask,velec);
1043 velecsum = _mm256_add_pd(velecsum,velec);
1047 fscal = _mm256_and_pd(fscal,cutoff_mask);
1049 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1051 /* Calculate temporary vectorial force */
1052 tx = _mm256_mul_pd(fscal,dx01);
1053 ty = _mm256_mul_pd(fscal,dy01);
1054 tz = _mm256_mul_pd(fscal,dz01);
1056 /* Update vectorial force */
1057 fix0 = _mm256_add_pd(fix0,tx);
1058 fiy0 = _mm256_add_pd(fiy0,ty);
1059 fiz0 = _mm256_add_pd(fiz0,tz);
1061 fjx1 = _mm256_add_pd(fjx1,tx);
1062 fjy1 = _mm256_add_pd(fjy1,ty);
1063 fjz1 = _mm256_add_pd(fjz1,tz);
1067 /**************************
1068 * CALCULATE INTERACTIONS *
1069 **************************/
1071 if (gmx_mm256_any_lt(rsq02,rcutoff2))
1074 r02 = _mm256_mul_pd(rsq02,rinv02);
1075 r02 = _mm256_andnot_pd(dummy_mask,r02);
1077 /* EWALD ELECTROSTATICS */
1079 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1080 ewrt = _mm256_mul_pd(r02,ewtabscale);
1081 ewitab = _mm256_cvttpd_epi32(ewrt);
1082 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1083 ewitab = _mm_slli_epi32(ewitab,2);
1084 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1085 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
1086 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
1087 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
1088 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
1089 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
1090 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
1091 velec = _mm256_mul_pd(qq02,_mm256_sub_pd(_mm256_sub_pd(rinv02,sh_ewald),velec));
1092 felec = _mm256_mul_pd(_mm256_mul_pd(qq02,rinv02),_mm256_sub_pd(rinvsq02,felec));
1094 cutoff_mask = _mm256_cmp_pd(rsq02,rcutoff2,_CMP_LT_OQ);
1096 /* Update potential sum for this i atom from the interaction with this j atom. */
1097 velec = _mm256_and_pd(velec,cutoff_mask);
1098 velec = _mm256_andnot_pd(dummy_mask,velec);
1099 velecsum = _mm256_add_pd(velecsum,velec);
1103 fscal = _mm256_and_pd(fscal,cutoff_mask);
1105 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1107 /* Calculate temporary vectorial force */
1108 tx = _mm256_mul_pd(fscal,dx02);
1109 ty = _mm256_mul_pd(fscal,dy02);
1110 tz = _mm256_mul_pd(fscal,dz02);
1112 /* Update vectorial force */
1113 fix0 = _mm256_add_pd(fix0,tx);
1114 fiy0 = _mm256_add_pd(fiy0,ty);
1115 fiz0 = _mm256_add_pd(fiz0,tz);
1117 fjx2 = _mm256_add_pd(fjx2,tx);
1118 fjy2 = _mm256_add_pd(fjy2,ty);
1119 fjz2 = _mm256_add_pd(fjz2,tz);
1123 /**************************
1124 * CALCULATE INTERACTIONS *
1125 **************************/
1127 if (gmx_mm256_any_lt(rsq10,rcutoff2))
1130 r10 = _mm256_mul_pd(rsq10,rinv10);
1131 r10 = _mm256_andnot_pd(dummy_mask,r10);
1133 /* EWALD ELECTROSTATICS */
1135 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1136 ewrt = _mm256_mul_pd(r10,ewtabscale);
1137 ewitab = _mm256_cvttpd_epi32(ewrt);
1138 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1139 ewitab = _mm_slli_epi32(ewitab,2);
1140 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1141 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
1142 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
1143 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
1144 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
1145 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
1146 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
1147 velec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_sub_pd(rinv10,sh_ewald),velec));
1148 felec = _mm256_mul_pd(_mm256_mul_pd(qq10,rinv10),_mm256_sub_pd(rinvsq10,felec));
1150 cutoff_mask = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
1152 /* Update potential sum for this i atom from the interaction with this j atom. */
1153 velec = _mm256_and_pd(velec,cutoff_mask);
1154 velec = _mm256_andnot_pd(dummy_mask,velec);
1155 velecsum = _mm256_add_pd(velecsum,velec);
1159 fscal = _mm256_and_pd(fscal,cutoff_mask);
1161 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1163 /* Calculate temporary vectorial force */
1164 tx = _mm256_mul_pd(fscal,dx10);
1165 ty = _mm256_mul_pd(fscal,dy10);
1166 tz = _mm256_mul_pd(fscal,dz10);
1168 /* Update vectorial force */
1169 fix1 = _mm256_add_pd(fix1,tx);
1170 fiy1 = _mm256_add_pd(fiy1,ty);
1171 fiz1 = _mm256_add_pd(fiz1,tz);
1173 fjx0 = _mm256_add_pd(fjx0,tx);
1174 fjy0 = _mm256_add_pd(fjy0,ty);
1175 fjz0 = _mm256_add_pd(fjz0,tz);
1179 /**************************
1180 * CALCULATE INTERACTIONS *
1181 **************************/
1183 if (gmx_mm256_any_lt(rsq11,rcutoff2))
1186 r11 = _mm256_mul_pd(rsq11,rinv11);
1187 r11 = _mm256_andnot_pd(dummy_mask,r11);
1189 /* EWALD ELECTROSTATICS */
1191 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1192 ewrt = _mm256_mul_pd(r11,ewtabscale);
1193 ewitab = _mm256_cvttpd_epi32(ewrt);
1194 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1195 ewitab = _mm_slli_epi32(ewitab,2);
1196 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1197 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
1198 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
1199 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
1200 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
1201 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
1202 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
1203 velec = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_sub_pd(rinv11,sh_ewald),velec));
1204 felec = _mm256_mul_pd(_mm256_mul_pd(qq11,rinv11),_mm256_sub_pd(rinvsq11,felec));
1206 cutoff_mask = _mm256_cmp_pd(rsq11,rcutoff2,_CMP_LT_OQ);
1208 /* Update potential sum for this i atom from the interaction with this j atom. */
1209 velec = _mm256_and_pd(velec,cutoff_mask);
1210 velec = _mm256_andnot_pd(dummy_mask,velec);
1211 velecsum = _mm256_add_pd(velecsum,velec);
1215 fscal = _mm256_and_pd(fscal,cutoff_mask);
1217 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1219 /* Calculate temporary vectorial force */
1220 tx = _mm256_mul_pd(fscal,dx11);
1221 ty = _mm256_mul_pd(fscal,dy11);
1222 tz = _mm256_mul_pd(fscal,dz11);
1224 /* Update vectorial force */
1225 fix1 = _mm256_add_pd(fix1,tx);
1226 fiy1 = _mm256_add_pd(fiy1,ty);
1227 fiz1 = _mm256_add_pd(fiz1,tz);
1229 fjx1 = _mm256_add_pd(fjx1,tx);
1230 fjy1 = _mm256_add_pd(fjy1,ty);
1231 fjz1 = _mm256_add_pd(fjz1,tz);
1235 /**************************
1236 * CALCULATE INTERACTIONS *
1237 **************************/
1239 if (gmx_mm256_any_lt(rsq12,rcutoff2))
1242 r12 = _mm256_mul_pd(rsq12,rinv12);
1243 r12 = _mm256_andnot_pd(dummy_mask,r12);
1245 /* EWALD ELECTROSTATICS */
1247 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1248 ewrt = _mm256_mul_pd(r12,ewtabscale);
1249 ewitab = _mm256_cvttpd_epi32(ewrt);
1250 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1251 ewitab = _mm_slli_epi32(ewitab,2);
1252 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1253 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
1254 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
1255 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
1256 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
1257 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
1258 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
1259 velec = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_sub_pd(rinv12,sh_ewald),velec));
1260 felec = _mm256_mul_pd(_mm256_mul_pd(qq12,rinv12),_mm256_sub_pd(rinvsq12,felec));
1262 cutoff_mask = _mm256_cmp_pd(rsq12,rcutoff2,_CMP_LT_OQ);
1264 /* Update potential sum for this i atom from the interaction with this j atom. */
1265 velec = _mm256_and_pd(velec,cutoff_mask);
1266 velec = _mm256_andnot_pd(dummy_mask,velec);
1267 velecsum = _mm256_add_pd(velecsum,velec);
1271 fscal = _mm256_and_pd(fscal,cutoff_mask);
1273 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1275 /* Calculate temporary vectorial force */
1276 tx = _mm256_mul_pd(fscal,dx12);
1277 ty = _mm256_mul_pd(fscal,dy12);
1278 tz = _mm256_mul_pd(fscal,dz12);
1280 /* Update vectorial force */
1281 fix1 = _mm256_add_pd(fix1,tx);
1282 fiy1 = _mm256_add_pd(fiy1,ty);
1283 fiz1 = _mm256_add_pd(fiz1,tz);
1285 fjx2 = _mm256_add_pd(fjx2,tx);
1286 fjy2 = _mm256_add_pd(fjy2,ty);
1287 fjz2 = _mm256_add_pd(fjz2,tz);
1291 /**************************
1292 * CALCULATE INTERACTIONS *
1293 **************************/
1295 if (gmx_mm256_any_lt(rsq20,rcutoff2))
1298 r20 = _mm256_mul_pd(rsq20,rinv20);
1299 r20 = _mm256_andnot_pd(dummy_mask,r20);
1301 /* EWALD ELECTROSTATICS */
1303 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1304 ewrt = _mm256_mul_pd(r20,ewtabscale);
1305 ewitab = _mm256_cvttpd_epi32(ewrt);
1306 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1307 ewitab = _mm_slli_epi32(ewitab,2);
1308 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1309 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
1310 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
1311 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
1312 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
1313 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
1314 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
1315 velec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_sub_pd(rinv20,sh_ewald),velec));
1316 felec = _mm256_mul_pd(_mm256_mul_pd(qq20,rinv20),_mm256_sub_pd(rinvsq20,felec));
1318 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
1320 /* Update potential sum for this i atom from the interaction with this j atom. */
1321 velec = _mm256_and_pd(velec,cutoff_mask);
1322 velec = _mm256_andnot_pd(dummy_mask,velec);
1323 velecsum = _mm256_add_pd(velecsum,velec);
1327 fscal = _mm256_and_pd(fscal,cutoff_mask);
1329 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1331 /* Calculate temporary vectorial force */
1332 tx = _mm256_mul_pd(fscal,dx20);
1333 ty = _mm256_mul_pd(fscal,dy20);
1334 tz = _mm256_mul_pd(fscal,dz20);
1336 /* Update vectorial force */
1337 fix2 = _mm256_add_pd(fix2,tx);
1338 fiy2 = _mm256_add_pd(fiy2,ty);
1339 fiz2 = _mm256_add_pd(fiz2,tz);
1341 fjx0 = _mm256_add_pd(fjx0,tx);
1342 fjy0 = _mm256_add_pd(fjy0,ty);
1343 fjz0 = _mm256_add_pd(fjz0,tz);
1347 /**************************
1348 * CALCULATE INTERACTIONS *
1349 **************************/
1351 if (gmx_mm256_any_lt(rsq21,rcutoff2))
1354 r21 = _mm256_mul_pd(rsq21,rinv21);
1355 r21 = _mm256_andnot_pd(dummy_mask,r21);
1357 /* EWALD ELECTROSTATICS */
1359 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1360 ewrt = _mm256_mul_pd(r21,ewtabscale);
1361 ewitab = _mm256_cvttpd_epi32(ewrt);
1362 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1363 ewitab = _mm_slli_epi32(ewitab,2);
1364 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1365 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
1366 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
1367 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
1368 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
1369 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
1370 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
1371 velec = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_sub_pd(rinv21,sh_ewald),velec));
1372 felec = _mm256_mul_pd(_mm256_mul_pd(qq21,rinv21),_mm256_sub_pd(rinvsq21,felec));
1374 cutoff_mask = _mm256_cmp_pd(rsq21,rcutoff2,_CMP_LT_OQ);
1376 /* Update potential sum for this i atom from the interaction with this j atom. */
1377 velec = _mm256_and_pd(velec,cutoff_mask);
1378 velec = _mm256_andnot_pd(dummy_mask,velec);
1379 velecsum = _mm256_add_pd(velecsum,velec);
1383 fscal = _mm256_and_pd(fscal,cutoff_mask);
1385 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1387 /* Calculate temporary vectorial force */
1388 tx = _mm256_mul_pd(fscal,dx21);
1389 ty = _mm256_mul_pd(fscal,dy21);
1390 tz = _mm256_mul_pd(fscal,dz21);
1392 /* Update vectorial force */
1393 fix2 = _mm256_add_pd(fix2,tx);
1394 fiy2 = _mm256_add_pd(fiy2,ty);
1395 fiz2 = _mm256_add_pd(fiz2,tz);
1397 fjx1 = _mm256_add_pd(fjx1,tx);
1398 fjy1 = _mm256_add_pd(fjy1,ty);
1399 fjz1 = _mm256_add_pd(fjz1,tz);
1403 /**************************
1404 * CALCULATE INTERACTIONS *
1405 **************************/
1407 if (gmx_mm256_any_lt(rsq22,rcutoff2))
1410 r22 = _mm256_mul_pd(rsq22,rinv22);
1411 r22 = _mm256_andnot_pd(dummy_mask,r22);
1413 /* EWALD ELECTROSTATICS */
1415 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1416 ewrt = _mm256_mul_pd(r22,ewtabscale);
1417 ewitab = _mm256_cvttpd_epi32(ewrt);
1418 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1419 ewitab = _mm_slli_epi32(ewitab,2);
1420 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1421 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
1422 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
1423 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
1424 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
1425 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
1426 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
1427 velec = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_sub_pd(rinv22,sh_ewald),velec));
1428 felec = _mm256_mul_pd(_mm256_mul_pd(qq22,rinv22),_mm256_sub_pd(rinvsq22,felec));
1430 cutoff_mask = _mm256_cmp_pd(rsq22,rcutoff2,_CMP_LT_OQ);
1432 /* Update potential sum for this i atom from the interaction with this j atom. */
1433 velec = _mm256_and_pd(velec,cutoff_mask);
1434 velec = _mm256_andnot_pd(dummy_mask,velec);
1435 velecsum = _mm256_add_pd(velecsum,velec);
1439 fscal = _mm256_and_pd(fscal,cutoff_mask);
1441 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1443 /* Calculate temporary vectorial force */
1444 tx = _mm256_mul_pd(fscal,dx22);
1445 ty = _mm256_mul_pd(fscal,dy22);
1446 tz = _mm256_mul_pd(fscal,dz22);
1448 /* Update vectorial force */
1449 fix2 = _mm256_add_pd(fix2,tx);
1450 fiy2 = _mm256_add_pd(fiy2,ty);
1451 fiz2 = _mm256_add_pd(fiz2,tz);
1453 fjx2 = _mm256_add_pd(fjx2,tx);
1454 fjy2 = _mm256_add_pd(fjy2,ty);
1455 fjz2 = _mm256_add_pd(fjz2,tz);
1459 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1460 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1461 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1462 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1464 gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
1465 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1467 /* Inner loop uses 459 flops */
1470 /* End of innermost loop */
1472 gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1473 f+i_coord_offset,fshift+i_shift_offset);
1476 /* Update potential energies */
1477 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1478 gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1480 /* Increment number of inner iterations */
1481 inneriter += j_index_end - j_index_start;
1483 /* Outer loop uses 20 flops */
1486 /* Increment number of outer iterations */
1489 /* Update outer/inner flops */
1491 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*459);
1494 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3W3_F_avx_256_double
1495 * Electrostatics interaction: Ewald
1496 * VdW interaction: LJEwald
1497 * Geometry: Water3-Water3
1498 * Calculate force/pot: Force
1501 nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3W3_F_avx_256_double
1502 (t_nblist * gmx_restrict nlist,
1503 rvec * gmx_restrict xx,
1504 rvec * gmx_restrict ff,
1505 t_forcerec * gmx_restrict fr,
1506 t_mdatoms * gmx_restrict mdatoms,
1507 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1508 t_nrnb * gmx_restrict nrnb)
1510 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1511 * just 0 for non-waters.
1512 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
1513 * jnr indices corresponding to data put in the four positions in the SIMD register.
1515 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1516 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1517 int jnrA,jnrB,jnrC,jnrD;
1518 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1519 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
1520 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1521 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1522 real rcutoff_scalar;
1523 real *shiftvec,*fshift,*x,*f;
1524 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1525 real scratch[4*DIM];
1526 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1527 real * vdwioffsetptr0;
1528 real * vdwgridioffsetptr0;
1529 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1530 real * vdwioffsetptr1;
1531 real * vdwgridioffsetptr1;
1532 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1533 real * vdwioffsetptr2;
1534 real * vdwgridioffsetptr2;
1535 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1536 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1537 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1538 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1539 __m256d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1540 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1541 __m256d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1542 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1543 __m256d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1544 __m256d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1545 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1546 __m256d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1547 __m256d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1548 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1549 __m256d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1550 __m256d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1551 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
1554 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1557 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
1558 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
1569 __m256d ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
1570 __m256d one_half = _mm256_set1_pd(0.5);
1571 __m256d minus_one = _mm256_set1_pd(-1.0);
1573 __m256d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1574 __m256d beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
1576 __m256d dummy_mask,cutoff_mask;
1577 __m128 tmpmask0,tmpmask1;
1578 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
1579 __m256d one = _mm256_set1_pd(1.0);
1580 __m256d two = _mm256_set1_pd(2.0);
1586 jindex = nlist->jindex;
1588 shiftidx = nlist->shift;
1590 shiftvec = fr->shift_vec[0];
1591 fshift = fr->fshift[0];
1592 facel = _mm256_set1_pd(fr->epsfac);
1593 charge = mdatoms->chargeA;
1594 nvdwtype = fr->ntype;
1595 vdwparam = fr->nbfp;
1596 vdwtype = mdatoms->typeA;
1597 vdwgridparam = fr->ljpme_c6grid;
1598 sh_lj_ewald = _mm256_set1_pd(fr->ic->sh_lj_ewald);
1599 ewclj = _mm256_set1_pd(fr->ewaldcoeff_lj);
1600 ewclj2 = _mm256_mul_pd(minus_one,_mm256_mul_pd(ewclj,ewclj));
1602 sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
1603 beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
1604 beta2 = _mm256_mul_pd(beta,beta);
1605 beta3 = _mm256_mul_pd(beta,beta2);
1607 ewtab = fr->ic->tabq_coul_F;
1608 ewtabscale = _mm256_set1_pd(fr->ic->tabq_scale);
1609 ewtabhalfspace = _mm256_set1_pd(0.5/fr->ic->tabq_scale);
1611 /* Setup water-specific parameters */
1612 inr = nlist->iinr[0];
1613 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
1614 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
1615 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
1616 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
1617 vdwgridioffsetptr0 = vdwgridparam+2*nvdwtype*vdwtype[inr+0];
1619 jq0 = _mm256_set1_pd(charge[inr+0]);
1620 jq1 = _mm256_set1_pd(charge[inr+1]);
1621 jq2 = _mm256_set1_pd(charge[inr+2]);
1622 vdwjidx0A = 2*vdwtype[inr+0];
1623 qq00 = _mm256_mul_pd(iq0,jq0);
1624 c6_00 = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A]);
1625 c12_00 = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A+1]);
1626 c6grid_00 = _mm256_set1_pd(vdwgridioffsetptr0[vdwjidx0A]);
1627 qq01 = _mm256_mul_pd(iq0,jq1);
1628 qq02 = _mm256_mul_pd(iq0,jq2);
1629 qq10 = _mm256_mul_pd(iq1,jq0);
1630 qq11 = _mm256_mul_pd(iq1,jq1);
1631 qq12 = _mm256_mul_pd(iq1,jq2);
1632 qq20 = _mm256_mul_pd(iq2,jq0);
1633 qq21 = _mm256_mul_pd(iq2,jq1);
1634 qq22 = _mm256_mul_pd(iq2,jq2);
1636 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1637 rcutoff_scalar = fr->rcoulomb;
1638 rcutoff = _mm256_set1_pd(rcutoff_scalar);
1639 rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
1641 sh_vdw_invrcut6 = _mm256_set1_pd(fr->ic->sh_invrc6);
1642 rvdw = _mm256_set1_pd(fr->rvdw);
1644 /* Avoid stupid compiler warnings */
1645 jnrA = jnrB = jnrC = jnrD = 0;
1646 j_coord_offsetA = 0;
1647 j_coord_offsetB = 0;
1648 j_coord_offsetC = 0;
1649 j_coord_offsetD = 0;
1654 for(iidx=0;iidx<4*DIM;iidx++)
1656 scratch[iidx] = 0.0;
1659 /* Start outer loop over neighborlists */
1660 for(iidx=0; iidx<nri; iidx++)
1662 /* Load shift vector for this list */
1663 i_shift_offset = DIM*shiftidx[iidx];
1665 /* Load limits for loop over neighbors */
1666 j_index_start = jindex[iidx];
1667 j_index_end = jindex[iidx+1];
1669 /* Get outer coordinate index */
1671 i_coord_offset = DIM*inr;
1673 /* Load i particle coords and add shift vector */
1674 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1675 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1677 fix0 = _mm256_setzero_pd();
1678 fiy0 = _mm256_setzero_pd();
1679 fiz0 = _mm256_setzero_pd();
1680 fix1 = _mm256_setzero_pd();
1681 fiy1 = _mm256_setzero_pd();
1682 fiz1 = _mm256_setzero_pd();
1683 fix2 = _mm256_setzero_pd();
1684 fiy2 = _mm256_setzero_pd();
1685 fiz2 = _mm256_setzero_pd();
1687 /* Start inner kernel loop */
1688 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1691 /* Get j neighbor index, and coordinate index */
1693 jnrB = jjnr[jidx+1];
1694 jnrC = jjnr[jidx+2];
1695 jnrD = jjnr[jidx+3];
1696 j_coord_offsetA = DIM*jnrA;
1697 j_coord_offsetB = DIM*jnrB;
1698 j_coord_offsetC = DIM*jnrC;
1699 j_coord_offsetD = DIM*jnrD;
1701 /* load j atom coordinates */
1702 gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1703 x+j_coord_offsetC,x+j_coord_offsetD,
1704 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1706 /* Calculate displacement vector */
1707 dx00 = _mm256_sub_pd(ix0,jx0);
1708 dy00 = _mm256_sub_pd(iy0,jy0);
1709 dz00 = _mm256_sub_pd(iz0,jz0);
1710 dx01 = _mm256_sub_pd(ix0,jx1);
1711 dy01 = _mm256_sub_pd(iy0,jy1);
1712 dz01 = _mm256_sub_pd(iz0,jz1);
1713 dx02 = _mm256_sub_pd(ix0,jx2);
1714 dy02 = _mm256_sub_pd(iy0,jy2);
1715 dz02 = _mm256_sub_pd(iz0,jz2);
1716 dx10 = _mm256_sub_pd(ix1,jx0);
1717 dy10 = _mm256_sub_pd(iy1,jy0);
1718 dz10 = _mm256_sub_pd(iz1,jz0);
1719 dx11 = _mm256_sub_pd(ix1,jx1);
1720 dy11 = _mm256_sub_pd(iy1,jy1);
1721 dz11 = _mm256_sub_pd(iz1,jz1);
1722 dx12 = _mm256_sub_pd(ix1,jx2);
1723 dy12 = _mm256_sub_pd(iy1,jy2);
1724 dz12 = _mm256_sub_pd(iz1,jz2);
1725 dx20 = _mm256_sub_pd(ix2,jx0);
1726 dy20 = _mm256_sub_pd(iy2,jy0);
1727 dz20 = _mm256_sub_pd(iz2,jz0);
1728 dx21 = _mm256_sub_pd(ix2,jx1);
1729 dy21 = _mm256_sub_pd(iy2,jy1);
1730 dz21 = _mm256_sub_pd(iz2,jz1);
1731 dx22 = _mm256_sub_pd(ix2,jx2);
1732 dy22 = _mm256_sub_pd(iy2,jy2);
1733 dz22 = _mm256_sub_pd(iz2,jz2);
1735 /* Calculate squared distance and things based on it */
1736 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1737 rsq01 = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
1738 rsq02 = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
1739 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
1740 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
1741 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
1742 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
1743 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
1744 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
1746 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
1747 rinv01 = gmx_mm256_invsqrt_pd(rsq01);
1748 rinv02 = gmx_mm256_invsqrt_pd(rsq02);
1749 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
1750 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
1751 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
1752 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
1753 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
1754 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
1756 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
1757 rinvsq01 = _mm256_mul_pd(rinv01,rinv01);
1758 rinvsq02 = _mm256_mul_pd(rinv02,rinv02);
1759 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
1760 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
1761 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
1762 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
1763 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
1764 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
1766 fjx0 = _mm256_setzero_pd();
1767 fjy0 = _mm256_setzero_pd();
1768 fjz0 = _mm256_setzero_pd();
1769 fjx1 = _mm256_setzero_pd();
1770 fjy1 = _mm256_setzero_pd();
1771 fjz1 = _mm256_setzero_pd();
1772 fjx2 = _mm256_setzero_pd();
1773 fjy2 = _mm256_setzero_pd();
1774 fjz2 = _mm256_setzero_pd();
1776 /**************************
1777 * CALCULATE INTERACTIONS *
1778 **************************/
1780 if (gmx_mm256_any_lt(rsq00,rcutoff2))
1783 r00 = _mm256_mul_pd(rsq00,rinv00);
1785 /* EWALD ELECTROSTATICS */
1787 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1788 ewrt = _mm256_mul_pd(r00,ewtabscale);
1789 ewitab = _mm256_cvttpd_epi32(ewrt);
1790 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1791 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1792 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1794 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1795 felec = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
1797 /* Analytical LJ-PME */
1798 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1799 ewcljrsq = _mm256_mul_pd(ewclj2,rsq00);
1800 ewclj6 = _mm256_mul_pd(ewclj2,_mm256_mul_pd(ewclj2,ewclj2));
1801 exponent = gmx_simd_exp_d(ewcljrsq);
1802 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
1803 poly = _mm256_mul_pd(exponent,_mm256_add_pd(_mm256_sub_pd(one,ewcljrsq),_mm256_mul_pd(_mm256_mul_pd(ewcljrsq,ewcljrsq),one_half)));
1804 /* f6A = 6 * C6grid * (1 - poly) */
1805 f6A = _mm256_mul_pd(c6grid_00,_mm256_sub_pd(one,poly));
1806 /* f6B = C6grid * exponent * beta^6 */
1807 f6B = _mm256_mul_pd(_mm256_mul_pd(c6grid_00,one_sixth),_mm256_mul_pd(exponent,ewclj6));
1808 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
1809 fvdw = _mm256_mul_pd(_mm256_add_pd(_mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),_mm256_sub_pd(c6_00,f6A)),rinvsix),f6B),rinvsq00);
1811 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
1813 fscal = _mm256_add_pd(felec,fvdw);
1815 fscal = _mm256_and_pd(fscal,cutoff_mask);
1817 /* Calculate temporary vectorial force */
1818 tx = _mm256_mul_pd(fscal,dx00);
1819 ty = _mm256_mul_pd(fscal,dy00);
1820 tz = _mm256_mul_pd(fscal,dz00);
1822 /* Update vectorial force */
1823 fix0 = _mm256_add_pd(fix0,tx);
1824 fiy0 = _mm256_add_pd(fiy0,ty);
1825 fiz0 = _mm256_add_pd(fiz0,tz);
1827 fjx0 = _mm256_add_pd(fjx0,tx);
1828 fjy0 = _mm256_add_pd(fjy0,ty);
1829 fjz0 = _mm256_add_pd(fjz0,tz);
1833 /**************************
1834 * CALCULATE INTERACTIONS *
1835 **************************/
1837 if (gmx_mm256_any_lt(rsq01,rcutoff2))
1840 r01 = _mm256_mul_pd(rsq01,rinv01);
1842 /* EWALD ELECTROSTATICS */
1844 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1845 ewrt = _mm256_mul_pd(r01,ewtabscale);
1846 ewitab = _mm256_cvttpd_epi32(ewrt);
1847 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1848 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1849 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1851 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1852 felec = _mm256_mul_pd(_mm256_mul_pd(qq01,rinv01),_mm256_sub_pd(rinvsq01,felec));
1854 cutoff_mask = _mm256_cmp_pd(rsq01,rcutoff2,_CMP_LT_OQ);
1858 fscal = _mm256_and_pd(fscal,cutoff_mask);
1860 /* Calculate temporary vectorial force */
1861 tx = _mm256_mul_pd(fscal,dx01);
1862 ty = _mm256_mul_pd(fscal,dy01);
1863 tz = _mm256_mul_pd(fscal,dz01);
1865 /* Update vectorial force */
1866 fix0 = _mm256_add_pd(fix0,tx);
1867 fiy0 = _mm256_add_pd(fiy0,ty);
1868 fiz0 = _mm256_add_pd(fiz0,tz);
1870 fjx1 = _mm256_add_pd(fjx1,tx);
1871 fjy1 = _mm256_add_pd(fjy1,ty);
1872 fjz1 = _mm256_add_pd(fjz1,tz);
1876 /**************************
1877 * CALCULATE INTERACTIONS *
1878 **************************/
1880 if (gmx_mm256_any_lt(rsq02,rcutoff2))
1883 r02 = _mm256_mul_pd(rsq02,rinv02);
1885 /* EWALD ELECTROSTATICS */
1887 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1888 ewrt = _mm256_mul_pd(r02,ewtabscale);
1889 ewitab = _mm256_cvttpd_epi32(ewrt);
1890 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1891 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1892 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1894 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1895 felec = _mm256_mul_pd(_mm256_mul_pd(qq02,rinv02),_mm256_sub_pd(rinvsq02,felec));
1897 cutoff_mask = _mm256_cmp_pd(rsq02,rcutoff2,_CMP_LT_OQ);
1901 fscal = _mm256_and_pd(fscal,cutoff_mask);
1903 /* Calculate temporary vectorial force */
1904 tx = _mm256_mul_pd(fscal,dx02);
1905 ty = _mm256_mul_pd(fscal,dy02);
1906 tz = _mm256_mul_pd(fscal,dz02);
1908 /* Update vectorial force */
1909 fix0 = _mm256_add_pd(fix0,tx);
1910 fiy0 = _mm256_add_pd(fiy0,ty);
1911 fiz0 = _mm256_add_pd(fiz0,tz);
1913 fjx2 = _mm256_add_pd(fjx2,tx);
1914 fjy2 = _mm256_add_pd(fjy2,ty);
1915 fjz2 = _mm256_add_pd(fjz2,tz);
1919 /**************************
1920 * CALCULATE INTERACTIONS *
1921 **************************/
1923 if (gmx_mm256_any_lt(rsq10,rcutoff2))
1926 r10 = _mm256_mul_pd(rsq10,rinv10);
1928 /* EWALD ELECTROSTATICS */
1930 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1931 ewrt = _mm256_mul_pd(r10,ewtabscale);
1932 ewitab = _mm256_cvttpd_epi32(ewrt);
1933 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1934 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1935 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1937 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1938 felec = _mm256_mul_pd(_mm256_mul_pd(qq10,rinv10),_mm256_sub_pd(rinvsq10,felec));
1940 cutoff_mask = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
1944 fscal = _mm256_and_pd(fscal,cutoff_mask);
1946 /* Calculate temporary vectorial force */
1947 tx = _mm256_mul_pd(fscal,dx10);
1948 ty = _mm256_mul_pd(fscal,dy10);
1949 tz = _mm256_mul_pd(fscal,dz10);
1951 /* Update vectorial force */
1952 fix1 = _mm256_add_pd(fix1,tx);
1953 fiy1 = _mm256_add_pd(fiy1,ty);
1954 fiz1 = _mm256_add_pd(fiz1,tz);
1956 fjx0 = _mm256_add_pd(fjx0,tx);
1957 fjy0 = _mm256_add_pd(fjy0,ty);
1958 fjz0 = _mm256_add_pd(fjz0,tz);
1962 /**************************
1963 * CALCULATE INTERACTIONS *
1964 **************************/
1966 if (gmx_mm256_any_lt(rsq11,rcutoff2))
1969 r11 = _mm256_mul_pd(rsq11,rinv11);
1971 /* EWALD ELECTROSTATICS */
1973 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1974 ewrt = _mm256_mul_pd(r11,ewtabscale);
1975 ewitab = _mm256_cvttpd_epi32(ewrt);
1976 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1977 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1978 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1980 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1981 felec = _mm256_mul_pd(_mm256_mul_pd(qq11,rinv11),_mm256_sub_pd(rinvsq11,felec));
1983 cutoff_mask = _mm256_cmp_pd(rsq11,rcutoff2,_CMP_LT_OQ);
1987 fscal = _mm256_and_pd(fscal,cutoff_mask);
1989 /* Calculate temporary vectorial force */
1990 tx = _mm256_mul_pd(fscal,dx11);
1991 ty = _mm256_mul_pd(fscal,dy11);
1992 tz = _mm256_mul_pd(fscal,dz11);
1994 /* Update vectorial force */
1995 fix1 = _mm256_add_pd(fix1,tx);
1996 fiy1 = _mm256_add_pd(fiy1,ty);
1997 fiz1 = _mm256_add_pd(fiz1,tz);
1999 fjx1 = _mm256_add_pd(fjx1,tx);
2000 fjy1 = _mm256_add_pd(fjy1,ty);
2001 fjz1 = _mm256_add_pd(fjz1,tz);
2005 /**************************
2006 * CALCULATE INTERACTIONS *
2007 **************************/
2009 if (gmx_mm256_any_lt(rsq12,rcutoff2))
2012 r12 = _mm256_mul_pd(rsq12,rinv12);
2014 /* EWALD ELECTROSTATICS */
2016 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2017 ewrt = _mm256_mul_pd(r12,ewtabscale);
2018 ewitab = _mm256_cvttpd_epi32(ewrt);
2019 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
2020 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
2021 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
2023 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
2024 felec = _mm256_mul_pd(_mm256_mul_pd(qq12,rinv12),_mm256_sub_pd(rinvsq12,felec));
2026 cutoff_mask = _mm256_cmp_pd(rsq12,rcutoff2,_CMP_LT_OQ);
2030 fscal = _mm256_and_pd(fscal,cutoff_mask);
2032 /* Calculate temporary vectorial force */
2033 tx = _mm256_mul_pd(fscal,dx12);
2034 ty = _mm256_mul_pd(fscal,dy12);
2035 tz = _mm256_mul_pd(fscal,dz12);
2037 /* Update vectorial force */
2038 fix1 = _mm256_add_pd(fix1,tx);
2039 fiy1 = _mm256_add_pd(fiy1,ty);
2040 fiz1 = _mm256_add_pd(fiz1,tz);
2042 fjx2 = _mm256_add_pd(fjx2,tx);
2043 fjy2 = _mm256_add_pd(fjy2,ty);
2044 fjz2 = _mm256_add_pd(fjz2,tz);
2048 /**************************
2049 * CALCULATE INTERACTIONS *
2050 **************************/
2052 if (gmx_mm256_any_lt(rsq20,rcutoff2))
2055 r20 = _mm256_mul_pd(rsq20,rinv20);
2057 /* EWALD ELECTROSTATICS */
2059 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2060 ewrt = _mm256_mul_pd(r20,ewtabscale);
2061 ewitab = _mm256_cvttpd_epi32(ewrt);
2062 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
2063 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
2064 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
2066 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
2067 felec = _mm256_mul_pd(_mm256_mul_pd(qq20,rinv20),_mm256_sub_pd(rinvsq20,felec));
2069 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
2073 fscal = _mm256_and_pd(fscal,cutoff_mask);
2075 /* Calculate temporary vectorial force */
2076 tx = _mm256_mul_pd(fscal,dx20);
2077 ty = _mm256_mul_pd(fscal,dy20);
2078 tz = _mm256_mul_pd(fscal,dz20);
2080 /* Update vectorial force */
2081 fix2 = _mm256_add_pd(fix2,tx);
2082 fiy2 = _mm256_add_pd(fiy2,ty);
2083 fiz2 = _mm256_add_pd(fiz2,tz);
2085 fjx0 = _mm256_add_pd(fjx0,tx);
2086 fjy0 = _mm256_add_pd(fjy0,ty);
2087 fjz0 = _mm256_add_pd(fjz0,tz);
2091 /**************************
2092 * CALCULATE INTERACTIONS *
2093 **************************/
2095 if (gmx_mm256_any_lt(rsq21,rcutoff2))
2098 r21 = _mm256_mul_pd(rsq21,rinv21);
2100 /* EWALD ELECTROSTATICS */
2102 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2103 ewrt = _mm256_mul_pd(r21,ewtabscale);
2104 ewitab = _mm256_cvttpd_epi32(ewrt);
2105 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
2106 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
2107 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
2109 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
2110 felec = _mm256_mul_pd(_mm256_mul_pd(qq21,rinv21),_mm256_sub_pd(rinvsq21,felec));
2112 cutoff_mask = _mm256_cmp_pd(rsq21,rcutoff2,_CMP_LT_OQ);
2116 fscal = _mm256_and_pd(fscal,cutoff_mask);
2118 /* Calculate temporary vectorial force */
2119 tx = _mm256_mul_pd(fscal,dx21);
2120 ty = _mm256_mul_pd(fscal,dy21);
2121 tz = _mm256_mul_pd(fscal,dz21);
2123 /* Update vectorial force */
2124 fix2 = _mm256_add_pd(fix2,tx);
2125 fiy2 = _mm256_add_pd(fiy2,ty);
2126 fiz2 = _mm256_add_pd(fiz2,tz);
2128 fjx1 = _mm256_add_pd(fjx1,tx);
2129 fjy1 = _mm256_add_pd(fjy1,ty);
2130 fjz1 = _mm256_add_pd(fjz1,tz);
2134 /**************************
2135 * CALCULATE INTERACTIONS *
2136 **************************/
2138 if (gmx_mm256_any_lt(rsq22,rcutoff2))
2141 r22 = _mm256_mul_pd(rsq22,rinv22);
2143 /* EWALD ELECTROSTATICS */
2145 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2146 ewrt = _mm256_mul_pd(r22,ewtabscale);
2147 ewitab = _mm256_cvttpd_epi32(ewrt);
2148 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
2149 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
2150 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
2152 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
2153 felec = _mm256_mul_pd(_mm256_mul_pd(qq22,rinv22),_mm256_sub_pd(rinvsq22,felec));
2155 cutoff_mask = _mm256_cmp_pd(rsq22,rcutoff2,_CMP_LT_OQ);
2159 fscal = _mm256_and_pd(fscal,cutoff_mask);
2161 /* Calculate temporary vectorial force */
2162 tx = _mm256_mul_pd(fscal,dx22);
2163 ty = _mm256_mul_pd(fscal,dy22);
2164 tz = _mm256_mul_pd(fscal,dz22);
2166 /* Update vectorial force */
2167 fix2 = _mm256_add_pd(fix2,tx);
2168 fiy2 = _mm256_add_pd(fiy2,ty);
2169 fiz2 = _mm256_add_pd(fiz2,tz);
2171 fjx2 = _mm256_add_pd(fjx2,tx);
2172 fjy2 = _mm256_add_pd(fjy2,ty);
2173 fjz2 = _mm256_add_pd(fjz2,tz);
2177 fjptrA = f+j_coord_offsetA;
2178 fjptrB = f+j_coord_offsetB;
2179 fjptrC = f+j_coord_offsetC;
2180 fjptrD = f+j_coord_offsetD;
2182 gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
2183 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2185 /* Inner loop uses 374 flops */
2188 if(jidx<j_index_end)
2191 /* Get j neighbor index, and coordinate index */
2192 jnrlistA = jjnr[jidx];
2193 jnrlistB = jjnr[jidx+1];
2194 jnrlistC = jjnr[jidx+2];
2195 jnrlistD = jjnr[jidx+3];
2196 /* Sign of each element will be negative for non-real atoms.
2197 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
2198 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
2200 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
2202 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
2203 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
2204 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
2206 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
2207 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
2208 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
2209 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
2210 j_coord_offsetA = DIM*jnrA;
2211 j_coord_offsetB = DIM*jnrB;
2212 j_coord_offsetC = DIM*jnrC;
2213 j_coord_offsetD = DIM*jnrD;
2215 /* load j atom coordinates */
2216 gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
2217 x+j_coord_offsetC,x+j_coord_offsetD,
2218 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
2220 /* Calculate displacement vector */
2221 dx00 = _mm256_sub_pd(ix0,jx0);
2222 dy00 = _mm256_sub_pd(iy0,jy0);
2223 dz00 = _mm256_sub_pd(iz0,jz0);
2224 dx01 = _mm256_sub_pd(ix0,jx1);
2225 dy01 = _mm256_sub_pd(iy0,jy1);
2226 dz01 = _mm256_sub_pd(iz0,jz1);
2227 dx02 = _mm256_sub_pd(ix0,jx2);
2228 dy02 = _mm256_sub_pd(iy0,jy2);
2229 dz02 = _mm256_sub_pd(iz0,jz2);
2230 dx10 = _mm256_sub_pd(ix1,jx0);
2231 dy10 = _mm256_sub_pd(iy1,jy0);
2232 dz10 = _mm256_sub_pd(iz1,jz0);
2233 dx11 = _mm256_sub_pd(ix1,jx1);
2234 dy11 = _mm256_sub_pd(iy1,jy1);
2235 dz11 = _mm256_sub_pd(iz1,jz1);
2236 dx12 = _mm256_sub_pd(ix1,jx2);
2237 dy12 = _mm256_sub_pd(iy1,jy2);
2238 dz12 = _mm256_sub_pd(iz1,jz2);
2239 dx20 = _mm256_sub_pd(ix2,jx0);
2240 dy20 = _mm256_sub_pd(iy2,jy0);
2241 dz20 = _mm256_sub_pd(iz2,jz0);
2242 dx21 = _mm256_sub_pd(ix2,jx1);
2243 dy21 = _mm256_sub_pd(iy2,jy1);
2244 dz21 = _mm256_sub_pd(iz2,jz1);
2245 dx22 = _mm256_sub_pd(ix2,jx2);
2246 dy22 = _mm256_sub_pd(iy2,jy2);
2247 dz22 = _mm256_sub_pd(iz2,jz2);
2249 /* Calculate squared distance and things based on it */
2250 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
2251 rsq01 = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
2252 rsq02 = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
2253 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
2254 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
2255 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
2256 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
2257 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
2258 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
2260 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
2261 rinv01 = gmx_mm256_invsqrt_pd(rsq01);
2262 rinv02 = gmx_mm256_invsqrt_pd(rsq02);
2263 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
2264 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
2265 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
2266 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
2267 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
2268 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
2270 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
2271 rinvsq01 = _mm256_mul_pd(rinv01,rinv01);
2272 rinvsq02 = _mm256_mul_pd(rinv02,rinv02);
2273 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
2274 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
2275 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
2276 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
2277 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
2278 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
2280 fjx0 = _mm256_setzero_pd();
2281 fjy0 = _mm256_setzero_pd();
2282 fjz0 = _mm256_setzero_pd();
2283 fjx1 = _mm256_setzero_pd();
2284 fjy1 = _mm256_setzero_pd();
2285 fjz1 = _mm256_setzero_pd();
2286 fjx2 = _mm256_setzero_pd();
2287 fjy2 = _mm256_setzero_pd();
2288 fjz2 = _mm256_setzero_pd();
2290 /**************************
2291 * CALCULATE INTERACTIONS *
2292 **************************/
2294 if (gmx_mm256_any_lt(rsq00,rcutoff2))
2297 r00 = _mm256_mul_pd(rsq00,rinv00);
2298 r00 = _mm256_andnot_pd(dummy_mask,r00);
2300 /* EWALD ELECTROSTATICS */
2302 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2303 ewrt = _mm256_mul_pd(r00,ewtabscale);
2304 ewitab = _mm256_cvttpd_epi32(ewrt);
2305 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
2306 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
2307 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
2309 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
2310 felec = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
2312 /* Analytical LJ-PME */
2313 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
2314 ewcljrsq = _mm256_mul_pd(ewclj2,rsq00);
2315 ewclj6 = _mm256_mul_pd(ewclj2,_mm256_mul_pd(ewclj2,ewclj2));
2316 exponent = gmx_simd_exp_d(ewcljrsq);
2317 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
2318 poly = _mm256_mul_pd(exponent,_mm256_add_pd(_mm256_sub_pd(one,ewcljrsq),_mm256_mul_pd(_mm256_mul_pd(ewcljrsq,ewcljrsq),one_half)));
2319 /* f6A = 6 * C6grid * (1 - poly) */
2320 f6A = _mm256_mul_pd(c6grid_00,_mm256_sub_pd(one,poly));
2321 /* f6B = C6grid * exponent * beta^6 */
2322 f6B = _mm256_mul_pd(_mm256_mul_pd(c6grid_00,one_sixth),_mm256_mul_pd(exponent,ewclj6));
2323 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
2324 fvdw = _mm256_mul_pd(_mm256_add_pd(_mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),_mm256_sub_pd(c6_00,f6A)),rinvsix),f6B),rinvsq00);
2326 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
2328 fscal = _mm256_add_pd(felec,fvdw);
2330 fscal = _mm256_and_pd(fscal,cutoff_mask);
2332 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2334 /* Calculate temporary vectorial force */
2335 tx = _mm256_mul_pd(fscal,dx00);
2336 ty = _mm256_mul_pd(fscal,dy00);
2337 tz = _mm256_mul_pd(fscal,dz00);
2339 /* Update vectorial force */
2340 fix0 = _mm256_add_pd(fix0,tx);
2341 fiy0 = _mm256_add_pd(fiy0,ty);
2342 fiz0 = _mm256_add_pd(fiz0,tz);
2344 fjx0 = _mm256_add_pd(fjx0,tx);
2345 fjy0 = _mm256_add_pd(fjy0,ty);
2346 fjz0 = _mm256_add_pd(fjz0,tz);
2350 /**************************
2351 * CALCULATE INTERACTIONS *
2352 **************************/
2354 if (gmx_mm256_any_lt(rsq01,rcutoff2))
2357 r01 = _mm256_mul_pd(rsq01,rinv01);
2358 r01 = _mm256_andnot_pd(dummy_mask,r01);
2360 /* EWALD ELECTROSTATICS */
2362 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2363 ewrt = _mm256_mul_pd(r01,ewtabscale);
2364 ewitab = _mm256_cvttpd_epi32(ewrt);
2365 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
2366 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
2367 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
2369 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
2370 felec = _mm256_mul_pd(_mm256_mul_pd(qq01,rinv01),_mm256_sub_pd(rinvsq01,felec));
2372 cutoff_mask = _mm256_cmp_pd(rsq01,rcutoff2,_CMP_LT_OQ);
2376 fscal = _mm256_and_pd(fscal,cutoff_mask);
2378 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2380 /* Calculate temporary vectorial force */
2381 tx = _mm256_mul_pd(fscal,dx01);
2382 ty = _mm256_mul_pd(fscal,dy01);
2383 tz = _mm256_mul_pd(fscal,dz01);
2385 /* Update vectorial force */
2386 fix0 = _mm256_add_pd(fix0,tx);
2387 fiy0 = _mm256_add_pd(fiy0,ty);
2388 fiz0 = _mm256_add_pd(fiz0,tz);
2390 fjx1 = _mm256_add_pd(fjx1,tx);
2391 fjy1 = _mm256_add_pd(fjy1,ty);
2392 fjz1 = _mm256_add_pd(fjz1,tz);
2396 /**************************
2397 * CALCULATE INTERACTIONS *
2398 **************************/
2400 if (gmx_mm256_any_lt(rsq02,rcutoff2))
2403 r02 = _mm256_mul_pd(rsq02,rinv02);
2404 r02 = _mm256_andnot_pd(dummy_mask,r02);
2406 /* EWALD ELECTROSTATICS */
2408 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2409 ewrt = _mm256_mul_pd(r02,ewtabscale);
2410 ewitab = _mm256_cvttpd_epi32(ewrt);
2411 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
2412 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
2413 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
2415 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
2416 felec = _mm256_mul_pd(_mm256_mul_pd(qq02,rinv02),_mm256_sub_pd(rinvsq02,felec));
2418 cutoff_mask = _mm256_cmp_pd(rsq02,rcutoff2,_CMP_LT_OQ);
2422 fscal = _mm256_and_pd(fscal,cutoff_mask);
2424 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2426 /* Calculate temporary vectorial force */
2427 tx = _mm256_mul_pd(fscal,dx02);
2428 ty = _mm256_mul_pd(fscal,dy02);
2429 tz = _mm256_mul_pd(fscal,dz02);
2431 /* Update vectorial force */
2432 fix0 = _mm256_add_pd(fix0,tx);
2433 fiy0 = _mm256_add_pd(fiy0,ty);
2434 fiz0 = _mm256_add_pd(fiz0,tz);
2436 fjx2 = _mm256_add_pd(fjx2,tx);
2437 fjy2 = _mm256_add_pd(fjy2,ty);
2438 fjz2 = _mm256_add_pd(fjz2,tz);
2442 /**************************
2443 * CALCULATE INTERACTIONS *
2444 **************************/
2446 if (gmx_mm256_any_lt(rsq10,rcutoff2))
2449 r10 = _mm256_mul_pd(rsq10,rinv10);
2450 r10 = _mm256_andnot_pd(dummy_mask,r10);
2452 /* EWALD ELECTROSTATICS */
2454 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2455 ewrt = _mm256_mul_pd(r10,ewtabscale);
2456 ewitab = _mm256_cvttpd_epi32(ewrt);
2457 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
2458 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
2459 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
2461 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
2462 felec = _mm256_mul_pd(_mm256_mul_pd(qq10,rinv10),_mm256_sub_pd(rinvsq10,felec));
2464 cutoff_mask = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
2468 fscal = _mm256_and_pd(fscal,cutoff_mask);
2470 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2472 /* Calculate temporary vectorial force */
2473 tx = _mm256_mul_pd(fscal,dx10);
2474 ty = _mm256_mul_pd(fscal,dy10);
2475 tz = _mm256_mul_pd(fscal,dz10);
2477 /* Update vectorial force */
2478 fix1 = _mm256_add_pd(fix1,tx);
2479 fiy1 = _mm256_add_pd(fiy1,ty);
2480 fiz1 = _mm256_add_pd(fiz1,tz);
2482 fjx0 = _mm256_add_pd(fjx0,tx);
2483 fjy0 = _mm256_add_pd(fjy0,ty);
2484 fjz0 = _mm256_add_pd(fjz0,tz);
2488 /**************************
2489 * CALCULATE INTERACTIONS *
2490 **************************/
2492 if (gmx_mm256_any_lt(rsq11,rcutoff2))
2495 r11 = _mm256_mul_pd(rsq11,rinv11);
2496 r11 = _mm256_andnot_pd(dummy_mask,r11);
2498 /* EWALD ELECTROSTATICS */
2500 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2501 ewrt = _mm256_mul_pd(r11,ewtabscale);
2502 ewitab = _mm256_cvttpd_epi32(ewrt);
2503 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
2504 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
2505 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
2507 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
2508 felec = _mm256_mul_pd(_mm256_mul_pd(qq11,rinv11),_mm256_sub_pd(rinvsq11,felec));
2510 cutoff_mask = _mm256_cmp_pd(rsq11,rcutoff2,_CMP_LT_OQ);
2514 fscal = _mm256_and_pd(fscal,cutoff_mask);
2516 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2518 /* Calculate temporary vectorial force */
2519 tx = _mm256_mul_pd(fscal,dx11);
2520 ty = _mm256_mul_pd(fscal,dy11);
2521 tz = _mm256_mul_pd(fscal,dz11);
2523 /* Update vectorial force */
2524 fix1 = _mm256_add_pd(fix1,tx);
2525 fiy1 = _mm256_add_pd(fiy1,ty);
2526 fiz1 = _mm256_add_pd(fiz1,tz);
2528 fjx1 = _mm256_add_pd(fjx1,tx);
2529 fjy1 = _mm256_add_pd(fjy1,ty);
2530 fjz1 = _mm256_add_pd(fjz1,tz);
2534 /**************************
2535 * CALCULATE INTERACTIONS *
2536 **************************/
2538 if (gmx_mm256_any_lt(rsq12,rcutoff2))
2541 r12 = _mm256_mul_pd(rsq12,rinv12);
2542 r12 = _mm256_andnot_pd(dummy_mask,r12);
2544 /* EWALD ELECTROSTATICS */
2546 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2547 ewrt = _mm256_mul_pd(r12,ewtabscale);
2548 ewitab = _mm256_cvttpd_epi32(ewrt);
2549 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
2550 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
2551 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
2553 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
2554 felec = _mm256_mul_pd(_mm256_mul_pd(qq12,rinv12),_mm256_sub_pd(rinvsq12,felec));
2556 cutoff_mask = _mm256_cmp_pd(rsq12,rcutoff2,_CMP_LT_OQ);
2560 fscal = _mm256_and_pd(fscal,cutoff_mask);
2562 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2564 /* Calculate temporary vectorial force */
2565 tx = _mm256_mul_pd(fscal,dx12);
2566 ty = _mm256_mul_pd(fscal,dy12);
2567 tz = _mm256_mul_pd(fscal,dz12);
2569 /* Update vectorial force */
2570 fix1 = _mm256_add_pd(fix1,tx);
2571 fiy1 = _mm256_add_pd(fiy1,ty);
2572 fiz1 = _mm256_add_pd(fiz1,tz);
2574 fjx2 = _mm256_add_pd(fjx2,tx);
2575 fjy2 = _mm256_add_pd(fjy2,ty);
2576 fjz2 = _mm256_add_pd(fjz2,tz);
2580 /**************************
2581 * CALCULATE INTERACTIONS *
2582 **************************/
2584 if (gmx_mm256_any_lt(rsq20,rcutoff2))
2587 r20 = _mm256_mul_pd(rsq20,rinv20);
2588 r20 = _mm256_andnot_pd(dummy_mask,r20);
2590 /* EWALD ELECTROSTATICS */
2592 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2593 ewrt = _mm256_mul_pd(r20,ewtabscale);
2594 ewitab = _mm256_cvttpd_epi32(ewrt);
2595 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
2596 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
2597 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
2599 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
2600 felec = _mm256_mul_pd(_mm256_mul_pd(qq20,rinv20),_mm256_sub_pd(rinvsq20,felec));
2602 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
2606 fscal = _mm256_and_pd(fscal,cutoff_mask);
2608 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2610 /* Calculate temporary vectorial force */
2611 tx = _mm256_mul_pd(fscal,dx20);
2612 ty = _mm256_mul_pd(fscal,dy20);
2613 tz = _mm256_mul_pd(fscal,dz20);
2615 /* Update vectorial force */
2616 fix2 = _mm256_add_pd(fix2,tx);
2617 fiy2 = _mm256_add_pd(fiy2,ty);
2618 fiz2 = _mm256_add_pd(fiz2,tz);
2620 fjx0 = _mm256_add_pd(fjx0,tx);
2621 fjy0 = _mm256_add_pd(fjy0,ty);
2622 fjz0 = _mm256_add_pd(fjz0,tz);
2626 /**************************
2627 * CALCULATE INTERACTIONS *
2628 **************************/
2630 if (gmx_mm256_any_lt(rsq21,rcutoff2))
2633 r21 = _mm256_mul_pd(rsq21,rinv21);
2634 r21 = _mm256_andnot_pd(dummy_mask,r21);
2636 /* EWALD ELECTROSTATICS */
2638 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2639 ewrt = _mm256_mul_pd(r21,ewtabscale);
2640 ewitab = _mm256_cvttpd_epi32(ewrt);
2641 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
2642 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
2643 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
2645 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
2646 felec = _mm256_mul_pd(_mm256_mul_pd(qq21,rinv21),_mm256_sub_pd(rinvsq21,felec));
2648 cutoff_mask = _mm256_cmp_pd(rsq21,rcutoff2,_CMP_LT_OQ);
2652 fscal = _mm256_and_pd(fscal,cutoff_mask);
2654 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2656 /* Calculate temporary vectorial force */
2657 tx = _mm256_mul_pd(fscal,dx21);
2658 ty = _mm256_mul_pd(fscal,dy21);
2659 tz = _mm256_mul_pd(fscal,dz21);
2661 /* Update vectorial force */
2662 fix2 = _mm256_add_pd(fix2,tx);
2663 fiy2 = _mm256_add_pd(fiy2,ty);
2664 fiz2 = _mm256_add_pd(fiz2,tz);
2666 fjx1 = _mm256_add_pd(fjx1,tx);
2667 fjy1 = _mm256_add_pd(fjy1,ty);
2668 fjz1 = _mm256_add_pd(fjz1,tz);
2672 /**************************
2673 * CALCULATE INTERACTIONS *
2674 **************************/
2676 if (gmx_mm256_any_lt(rsq22,rcutoff2))
2679 r22 = _mm256_mul_pd(rsq22,rinv22);
2680 r22 = _mm256_andnot_pd(dummy_mask,r22);
2682 /* EWALD ELECTROSTATICS */
2684 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2685 ewrt = _mm256_mul_pd(r22,ewtabscale);
2686 ewitab = _mm256_cvttpd_epi32(ewrt);
2687 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
2688 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
2689 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
2691 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
2692 felec = _mm256_mul_pd(_mm256_mul_pd(qq22,rinv22),_mm256_sub_pd(rinvsq22,felec));
2694 cutoff_mask = _mm256_cmp_pd(rsq22,rcutoff2,_CMP_LT_OQ);
2698 fscal = _mm256_and_pd(fscal,cutoff_mask);
2700 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2702 /* Calculate temporary vectorial force */
2703 tx = _mm256_mul_pd(fscal,dx22);
2704 ty = _mm256_mul_pd(fscal,dy22);
2705 tz = _mm256_mul_pd(fscal,dz22);
2707 /* Update vectorial force */
2708 fix2 = _mm256_add_pd(fix2,tx);
2709 fiy2 = _mm256_add_pd(fiy2,ty);
2710 fiz2 = _mm256_add_pd(fiz2,tz);
2712 fjx2 = _mm256_add_pd(fjx2,tx);
2713 fjy2 = _mm256_add_pd(fjy2,ty);
2714 fjz2 = _mm256_add_pd(fjz2,tz);
2718 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2719 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2720 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2721 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2723 gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
2724 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2726 /* Inner loop uses 383 flops */
2729 /* End of innermost loop */
2731 gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2732 f+i_coord_offset,fshift+i_shift_offset);
2734 /* Increment number of inner iterations */
2735 inneriter += j_index_end - j_index_start;
2737 /* Outer loop uses 18 flops */
2740 /* Increment number of outer iterations */
2743 /* Update outer/inner flops */
2745 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*383);