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36 * Note: this file was generated by the GROMACS avx_128_fma_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "gromacs/gmxlib/nrnb.h"
47 #include "kernelutil_x86_avx_128_fma_double.h"
50 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJEwSh_GeomW4W4_VF_avx_128_fma_double
51 * Electrostatics interaction: Ewald
52 * VdW interaction: LJEwald
53 * Geometry: Water4-Water4
54 * Calculate force/pot: PotentialAndForce
57 nb_kernel_ElecEwSh_VdwLJEwSh_GeomW4W4_VF_avx_128_fma_double
58 (t_nblist * gmx_restrict nlist,
59 rvec * gmx_restrict xx,
60 rvec * gmx_restrict ff,
61 struct t_forcerec * gmx_restrict fr,
62 t_mdatoms * gmx_restrict mdatoms,
63 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
64 t_nrnb * gmx_restrict nrnb)
66 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
67 * just 0 for non-waters.
68 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
69 * jnr indices corresponding to data put in the four positions in the SIMD register.
71 int i_shift_offset,i_coord_offset,outeriter,inneriter;
72 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
74 int j_coord_offsetA,j_coord_offsetB;
75 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
77 real *shiftvec,*fshift,*x,*f;
78 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
80 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
82 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
84 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
86 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
87 int vdwjidx0A,vdwjidx0B;
88 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
89 int vdwjidx1A,vdwjidx1B;
90 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
91 int vdwjidx2A,vdwjidx2B;
92 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
93 int vdwjidx3A,vdwjidx3B;
94 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
95 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
96 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
97 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
98 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
99 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
100 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
101 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
102 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
103 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
104 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
105 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
108 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
111 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
112 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
124 __m128d ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
125 __m128d one_half = _mm_set1_pd(0.5);
126 __m128d minus_one = _mm_set1_pd(-1.0);
128 __m128d ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
130 __m128d dummy_mask,cutoff_mask;
131 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
132 __m128d one = _mm_set1_pd(1.0);
133 __m128d two = _mm_set1_pd(2.0);
139 jindex = nlist->jindex;
141 shiftidx = nlist->shift;
143 shiftvec = fr->shift_vec[0];
144 fshift = fr->fshift[0];
145 facel = _mm_set1_pd(fr->ic->epsfac);
146 charge = mdatoms->chargeA;
147 nvdwtype = fr->ntype;
149 vdwtype = mdatoms->typeA;
150 vdwgridparam = fr->ljpme_c6grid;
151 sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
152 ewclj = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
153 ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
155 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
156 ewtab = fr->ic->tabq_coul_FDV0;
157 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
158 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
160 /* Setup water-specific parameters */
161 inr = nlist->iinr[0];
162 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
163 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
164 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
165 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
167 jq1 = _mm_set1_pd(charge[inr+1]);
168 jq2 = _mm_set1_pd(charge[inr+2]);
169 jq3 = _mm_set1_pd(charge[inr+3]);
170 vdwjidx0A = 2*vdwtype[inr+0];
171 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
172 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
173 c6grid_00 = _mm_set1_pd(vdwgridparam[vdwioffset0+vdwjidx0A]);
174 qq11 = _mm_mul_pd(iq1,jq1);
175 qq12 = _mm_mul_pd(iq1,jq2);
176 qq13 = _mm_mul_pd(iq1,jq3);
177 qq21 = _mm_mul_pd(iq2,jq1);
178 qq22 = _mm_mul_pd(iq2,jq2);
179 qq23 = _mm_mul_pd(iq2,jq3);
180 qq31 = _mm_mul_pd(iq3,jq1);
181 qq32 = _mm_mul_pd(iq3,jq2);
182 qq33 = _mm_mul_pd(iq3,jq3);
184 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
185 rcutoff_scalar = fr->ic->rcoulomb;
186 rcutoff = _mm_set1_pd(rcutoff_scalar);
187 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
189 sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
190 rvdw = _mm_set1_pd(fr->ic->rvdw);
192 /* Avoid stupid compiler warnings */
200 /* Start outer loop over neighborlists */
201 for(iidx=0; iidx<nri; iidx++)
203 /* Load shift vector for this list */
204 i_shift_offset = DIM*shiftidx[iidx];
206 /* Load limits for loop over neighbors */
207 j_index_start = jindex[iidx];
208 j_index_end = jindex[iidx+1];
210 /* Get outer coordinate index */
212 i_coord_offset = DIM*inr;
214 /* Load i particle coords and add shift vector */
215 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
216 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
218 fix0 = _mm_setzero_pd();
219 fiy0 = _mm_setzero_pd();
220 fiz0 = _mm_setzero_pd();
221 fix1 = _mm_setzero_pd();
222 fiy1 = _mm_setzero_pd();
223 fiz1 = _mm_setzero_pd();
224 fix2 = _mm_setzero_pd();
225 fiy2 = _mm_setzero_pd();
226 fiz2 = _mm_setzero_pd();
227 fix3 = _mm_setzero_pd();
228 fiy3 = _mm_setzero_pd();
229 fiz3 = _mm_setzero_pd();
231 /* Reset potential sums */
232 velecsum = _mm_setzero_pd();
233 vvdwsum = _mm_setzero_pd();
235 /* Start inner kernel loop */
236 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
239 /* Get j neighbor index, and coordinate index */
242 j_coord_offsetA = DIM*jnrA;
243 j_coord_offsetB = DIM*jnrB;
245 /* load j atom coordinates */
246 gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
247 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
248 &jy2,&jz2,&jx3,&jy3,&jz3);
250 /* Calculate displacement vector */
251 dx00 = _mm_sub_pd(ix0,jx0);
252 dy00 = _mm_sub_pd(iy0,jy0);
253 dz00 = _mm_sub_pd(iz0,jz0);
254 dx11 = _mm_sub_pd(ix1,jx1);
255 dy11 = _mm_sub_pd(iy1,jy1);
256 dz11 = _mm_sub_pd(iz1,jz1);
257 dx12 = _mm_sub_pd(ix1,jx2);
258 dy12 = _mm_sub_pd(iy1,jy2);
259 dz12 = _mm_sub_pd(iz1,jz2);
260 dx13 = _mm_sub_pd(ix1,jx3);
261 dy13 = _mm_sub_pd(iy1,jy3);
262 dz13 = _mm_sub_pd(iz1,jz3);
263 dx21 = _mm_sub_pd(ix2,jx1);
264 dy21 = _mm_sub_pd(iy2,jy1);
265 dz21 = _mm_sub_pd(iz2,jz1);
266 dx22 = _mm_sub_pd(ix2,jx2);
267 dy22 = _mm_sub_pd(iy2,jy2);
268 dz22 = _mm_sub_pd(iz2,jz2);
269 dx23 = _mm_sub_pd(ix2,jx3);
270 dy23 = _mm_sub_pd(iy2,jy3);
271 dz23 = _mm_sub_pd(iz2,jz3);
272 dx31 = _mm_sub_pd(ix3,jx1);
273 dy31 = _mm_sub_pd(iy3,jy1);
274 dz31 = _mm_sub_pd(iz3,jz1);
275 dx32 = _mm_sub_pd(ix3,jx2);
276 dy32 = _mm_sub_pd(iy3,jy2);
277 dz32 = _mm_sub_pd(iz3,jz2);
278 dx33 = _mm_sub_pd(ix3,jx3);
279 dy33 = _mm_sub_pd(iy3,jy3);
280 dz33 = _mm_sub_pd(iz3,jz3);
282 /* Calculate squared distance and things based on it */
283 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
284 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
285 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
286 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
287 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
288 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
289 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
290 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
291 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
292 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
294 rinv00 = avx128fma_invsqrt_d(rsq00);
295 rinv11 = avx128fma_invsqrt_d(rsq11);
296 rinv12 = avx128fma_invsqrt_d(rsq12);
297 rinv13 = avx128fma_invsqrt_d(rsq13);
298 rinv21 = avx128fma_invsqrt_d(rsq21);
299 rinv22 = avx128fma_invsqrt_d(rsq22);
300 rinv23 = avx128fma_invsqrt_d(rsq23);
301 rinv31 = avx128fma_invsqrt_d(rsq31);
302 rinv32 = avx128fma_invsqrt_d(rsq32);
303 rinv33 = avx128fma_invsqrt_d(rsq33);
305 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
306 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
307 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
308 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
309 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
310 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
311 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
312 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
313 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
314 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
316 fjx0 = _mm_setzero_pd();
317 fjy0 = _mm_setzero_pd();
318 fjz0 = _mm_setzero_pd();
319 fjx1 = _mm_setzero_pd();
320 fjy1 = _mm_setzero_pd();
321 fjz1 = _mm_setzero_pd();
322 fjx2 = _mm_setzero_pd();
323 fjy2 = _mm_setzero_pd();
324 fjz2 = _mm_setzero_pd();
325 fjx3 = _mm_setzero_pd();
326 fjy3 = _mm_setzero_pd();
327 fjz3 = _mm_setzero_pd();
329 /**************************
330 * CALCULATE INTERACTIONS *
331 **************************/
333 if (gmx_mm_any_lt(rsq00,rcutoff2))
336 r00 = _mm_mul_pd(rsq00,rinv00);
338 /* Analytical LJ-PME */
339 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
340 ewcljrsq = _mm_mul_pd(ewclj2,rsq00);
341 ewclj6 = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
342 exponent = avx128fma_exp_d(ewcljrsq);
343 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
344 poly = _mm_mul_pd(exponent,_mm_macc_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half,_mm_sub_pd(one,ewcljrsq)));
345 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
346 vvdw6 = _mm_mul_pd(_mm_macc_pd(-c6grid_00,_mm_sub_pd(one,poly),c6_00),rinvsix);
347 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
348 vvdw = _mm_msub_pd(_mm_nmacc_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
349 _mm_mul_pd(_mm_sub_pd(vvdw6,_mm_macc_pd(c6grid_00,sh_lj_ewald,_mm_mul_pd(c6_00,sh_vdw_invrcut6))),one_sixth));
350 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
351 fvdw = _mm_mul_pd(_mm_add_pd(vvdw12,_mm_msub_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6),vvdw6)),rinvsq00);
353 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
355 /* Update potential sum for this i atom from the interaction with this j atom. */
356 vvdw = _mm_and_pd(vvdw,cutoff_mask);
357 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
361 fscal = _mm_and_pd(fscal,cutoff_mask);
363 /* Update vectorial force */
364 fix0 = _mm_macc_pd(dx00,fscal,fix0);
365 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
366 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
368 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
369 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
370 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
374 /**************************
375 * CALCULATE INTERACTIONS *
376 **************************/
378 if (gmx_mm_any_lt(rsq11,rcutoff2))
381 r11 = _mm_mul_pd(rsq11,rinv11);
383 /* EWALD ELECTROSTATICS */
385 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
386 ewrt = _mm_mul_pd(r11,ewtabscale);
387 ewitab = _mm_cvttpd_epi32(ewrt);
389 eweps = _mm_frcz_pd(ewrt);
391 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
393 twoeweps = _mm_add_pd(eweps,eweps);
394 ewitab = _mm_slli_epi32(ewitab,2);
395 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
396 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
397 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
398 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
399 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
400 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
401 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
402 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
403 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_sub_pd(rinv11,sh_ewald),velec));
404 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
406 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
408 /* Update potential sum for this i atom from the interaction with this j atom. */
409 velec = _mm_and_pd(velec,cutoff_mask);
410 velecsum = _mm_add_pd(velecsum,velec);
414 fscal = _mm_and_pd(fscal,cutoff_mask);
416 /* Update vectorial force */
417 fix1 = _mm_macc_pd(dx11,fscal,fix1);
418 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
419 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
421 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
422 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
423 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
427 /**************************
428 * CALCULATE INTERACTIONS *
429 **************************/
431 if (gmx_mm_any_lt(rsq12,rcutoff2))
434 r12 = _mm_mul_pd(rsq12,rinv12);
436 /* EWALD ELECTROSTATICS */
438 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
439 ewrt = _mm_mul_pd(r12,ewtabscale);
440 ewitab = _mm_cvttpd_epi32(ewrt);
442 eweps = _mm_frcz_pd(ewrt);
444 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
446 twoeweps = _mm_add_pd(eweps,eweps);
447 ewitab = _mm_slli_epi32(ewitab,2);
448 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
449 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
450 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
451 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
452 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
453 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
454 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
455 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
456 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_sub_pd(rinv12,sh_ewald),velec));
457 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
459 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
461 /* Update potential sum for this i atom from the interaction with this j atom. */
462 velec = _mm_and_pd(velec,cutoff_mask);
463 velecsum = _mm_add_pd(velecsum,velec);
467 fscal = _mm_and_pd(fscal,cutoff_mask);
469 /* Update vectorial force */
470 fix1 = _mm_macc_pd(dx12,fscal,fix1);
471 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
472 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
474 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
475 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
476 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
480 /**************************
481 * CALCULATE INTERACTIONS *
482 **************************/
484 if (gmx_mm_any_lt(rsq13,rcutoff2))
487 r13 = _mm_mul_pd(rsq13,rinv13);
489 /* EWALD ELECTROSTATICS */
491 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
492 ewrt = _mm_mul_pd(r13,ewtabscale);
493 ewitab = _mm_cvttpd_epi32(ewrt);
495 eweps = _mm_frcz_pd(ewrt);
497 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
499 twoeweps = _mm_add_pd(eweps,eweps);
500 ewitab = _mm_slli_epi32(ewitab,2);
501 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
502 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
503 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
504 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
505 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
506 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
507 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
508 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
509 velec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_sub_pd(rinv13,sh_ewald),velec));
510 felec = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
512 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
514 /* Update potential sum for this i atom from the interaction with this j atom. */
515 velec = _mm_and_pd(velec,cutoff_mask);
516 velecsum = _mm_add_pd(velecsum,velec);
520 fscal = _mm_and_pd(fscal,cutoff_mask);
522 /* Update vectorial force */
523 fix1 = _mm_macc_pd(dx13,fscal,fix1);
524 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
525 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
527 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
528 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
529 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
533 /**************************
534 * CALCULATE INTERACTIONS *
535 **************************/
537 if (gmx_mm_any_lt(rsq21,rcutoff2))
540 r21 = _mm_mul_pd(rsq21,rinv21);
542 /* EWALD ELECTROSTATICS */
544 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
545 ewrt = _mm_mul_pd(r21,ewtabscale);
546 ewitab = _mm_cvttpd_epi32(ewrt);
548 eweps = _mm_frcz_pd(ewrt);
550 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
552 twoeweps = _mm_add_pd(eweps,eweps);
553 ewitab = _mm_slli_epi32(ewitab,2);
554 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
555 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
556 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
557 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
558 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
559 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
560 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
561 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
562 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_sub_pd(rinv21,sh_ewald),velec));
563 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
565 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
567 /* Update potential sum for this i atom from the interaction with this j atom. */
568 velec = _mm_and_pd(velec,cutoff_mask);
569 velecsum = _mm_add_pd(velecsum,velec);
573 fscal = _mm_and_pd(fscal,cutoff_mask);
575 /* Update vectorial force */
576 fix2 = _mm_macc_pd(dx21,fscal,fix2);
577 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
578 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
580 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
581 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
582 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
586 /**************************
587 * CALCULATE INTERACTIONS *
588 **************************/
590 if (gmx_mm_any_lt(rsq22,rcutoff2))
593 r22 = _mm_mul_pd(rsq22,rinv22);
595 /* EWALD ELECTROSTATICS */
597 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
598 ewrt = _mm_mul_pd(r22,ewtabscale);
599 ewitab = _mm_cvttpd_epi32(ewrt);
601 eweps = _mm_frcz_pd(ewrt);
603 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
605 twoeweps = _mm_add_pd(eweps,eweps);
606 ewitab = _mm_slli_epi32(ewitab,2);
607 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
608 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
609 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
610 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
611 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
612 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
613 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
614 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
615 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_sub_pd(rinv22,sh_ewald),velec));
616 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
618 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
620 /* Update potential sum for this i atom from the interaction with this j atom. */
621 velec = _mm_and_pd(velec,cutoff_mask);
622 velecsum = _mm_add_pd(velecsum,velec);
626 fscal = _mm_and_pd(fscal,cutoff_mask);
628 /* Update vectorial force */
629 fix2 = _mm_macc_pd(dx22,fscal,fix2);
630 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
631 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
633 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
634 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
635 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
639 /**************************
640 * CALCULATE INTERACTIONS *
641 **************************/
643 if (gmx_mm_any_lt(rsq23,rcutoff2))
646 r23 = _mm_mul_pd(rsq23,rinv23);
648 /* EWALD ELECTROSTATICS */
650 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
651 ewrt = _mm_mul_pd(r23,ewtabscale);
652 ewitab = _mm_cvttpd_epi32(ewrt);
654 eweps = _mm_frcz_pd(ewrt);
656 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
658 twoeweps = _mm_add_pd(eweps,eweps);
659 ewitab = _mm_slli_epi32(ewitab,2);
660 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
661 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
662 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
663 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
664 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
665 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
666 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
667 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
668 velec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_sub_pd(rinv23,sh_ewald),velec));
669 felec = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
671 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
673 /* Update potential sum for this i atom from the interaction with this j atom. */
674 velec = _mm_and_pd(velec,cutoff_mask);
675 velecsum = _mm_add_pd(velecsum,velec);
679 fscal = _mm_and_pd(fscal,cutoff_mask);
681 /* Update vectorial force */
682 fix2 = _mm_macc_pd(dx23,fscal,fix2);
683 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
684 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
686 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
687 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
688 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
692 /**************************
693 * CALCULATE INTERACTIONS *
694 **************************/
696 if (gmx_mm_any_lt(rsq31,rcutoff2))
699 r31 = _mm_mul_pd(rsq31,rinv31);
701 /* EWALD ELECTROSTATICS */
703 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
704 ewrt = _mm_mul_pd(r31,ewtabscale);
705 ewitab = _mm_cvttpd_epi32(ewrt);
707 eweps = _mm_frcz_pd(ewrt);
709 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
711 twoeweps = _mm_add_pd(eweps,eweps);
712 ewitab = _mm_slli_epi32(ewitab,2);
713 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
714 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
715 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
716 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
717 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
718 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
719 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
720 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
721 velec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_sub_pd(rinv31,sh_ewald),velec));
722 felec = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
724 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
726 /* Update potential sum for this i atom from the interaction with this j atom. */
727 velec = _mm_and_pd(velec,cutoff_mask);
728 velecsum = _mm_add_pd(velecsum,velec);
732 fscal = _mm_and_pd(fscal,cutoff_mask);
734 /* Update vectorial force */
735 fix3 = _mm_macc_pd(dx31,fscal,fix3);
736 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
737 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
739 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
740 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
741 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
745 /**************************
746 * CALCULATE INTERACTIONS *
747 **************************/
749 if (gmx_mm_any_lt(rsq32,rcutoff2))
752 r32 = _mm_mul_pd(rsq32,rinv32);
754 /* EWALD ELECTROSTATICS */
756 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
757 ewrt = _mm_mul_pd(r32,ewtabscale);
758 ewitab = _mm_cvttpd_epi32(ewrt);
760 eweps = _mm_frcz_pd(ewrt);
762 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
764 twoeweps = _mm_add_pd(eweps,eweps);
765 ewitab = _mm_slli_epi32(ewitab,2);
766 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
767 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
768 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
769 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
770 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
771 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
772 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
773 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
774 velec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_sub_pd(rinv32,sh_ewald),velec));
775 felec = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
777 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
779 /* Update potential sum for this i atom from the interaction with this j atom. */
780 velec = _mm_and_pd(velec,cutoff_mask);
781 velecsum = _mm_add_pd(velecsum,velec);
785 fscal = _mm_and_pd(fscal,cutoff_mask);
787 /* Update vectorial force */
788 fix3 = _mm_macc_pd(dx32,fscal,fix3);
789 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
790 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
792 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
793 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
794 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
798 /**************************
799 * CALCULATE INTERACTIONS *
800 **************************/
802 if (gmx_mm_any_lt(rsq33,rcutoff2))
805 r33 = _mm_mul_pd(rsq33,rinv33);
807 /* EWALD ELECTROSTATICS */
809 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
810 ewrt = _mm_mul_pd(r33,ewtabscale);
811 ewitab = _mm_cvttpd_epi32(ewrt);
813 eweps = _mm_frcz_pd(ewrt);
815 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
817 twoeweps = _mm_add_pd(eweps,eweps);
818 ewitab = _mm_slli_epi32(ewitab,2);
819 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
820 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
821 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
822 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
823 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
824 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
825 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
826 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
827 velec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_sub_pd(rinv33,sh_ewald),velec));
828 felec = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
830 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
832 /* Update potential sum for this i atom from the interaction with this j atom. */
833 velec = _mm_and_pd(velec,cutoff_mask);
834 velecsum = _mm_add_pd(velecsum,velec);
838 fscal = _mm_and_pd(fscal,cutoff_mask);
840 /* Update vectorial force */
841 fix3 = _mm_macc_pd(dx33,fscal,fix3);
842 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
843 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
845 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
846 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
847 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
851 gmx_mm_decrement_4rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
853 /* Inner loop uses 502 flops */
860 j_coord_offsetA = DIM*jnrA;
862 /* load j atom coordinates */
863 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
864 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
865 &jy2,&jz2,&jx3,&jy3,&jz3);
867 /* Calculate displacement vector */
868 dx00 = _mm_sub_pd(ix0,jx0);
869 dy00 = _mm_sub_pd(iy0,jy0);
870 dz00 = _mm_sub_pd(iz0,jz0);
871 dx11 = _mm_sub_pd(ix1,jx1);
872 dy11 = _mm_sub_pd(iy1,jy1);
873 dz11 = _mm_sub_pd(iz1,jz1);
874 dx12 = _mm_sub_pd(ix1,jx2);
875 dy12 = _mm_sub_pd(iy1,jy2);
876 dz12 = _mm_sub_pd(iz1,jz2);
877 dx13 = _mm_sub_pd(ix1,jx3);
878 dy13 = _mm_sub_pd(iy1,jy3);
879 dz13 = _mm_sub_pd(iz1,jz3);
880 dx21 = _mm_sub_pd(ix2,jx1);
881 dy21 = _mm_sub_pd(iy2,jy1);
882 dz21 = _mm_sub_pd(iz2,jz1);
883 dx22 = _mm_sub_pd(ix2,jx2);
884 dy22 = _mm_sub_pd(iy2,jy2);
885 dz22 = _mm_sub_pd(iz2,jz2);
886 dx23 = _mm_sub_pd(ix2,jx3);
887 dy23 = _mm_sub_pd(iy2,jy3);
888 dz23 = _mm_sub_pd(iz2,jz3);
889 dx31 = _mm_sub_pd(ix3,jx1);
890 dy31 = _mm_sub_pd(iy3,jy1);
891 dz31 = _mm_sub_pd(iz3,jz1);
892 dx32 = _mm_sub_pd(ix3,jx2);
893 dy32 = _mm_sub_pd(iy3,jy2);
894 dz32 = _mm_sub_pd(iz3,jz2);
895 dx33 = _mm_sub_pd(ix3,jx3);
896 dy33 = _mm_sub_pd(iy3,jy3);
897 dz33 = _mm_sub_pd(iz3,jz3);
899 /* Calculate squared distance and things based on it */
900 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
901 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
902 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
903 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
904 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
905 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
906 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
907 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
908 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
909 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
911 rinv00 = avx128fma_invsqrt_d(rsq00);
912 rinv11 = avx128fma_invsqrt_d(rsq11);
913 rinv12 = avx128fma_invsqrt_d(rsq12);
914 rinv13 = avx128fma_invsqrt_d(rsq13);
915 rinv21 = avx128fma_invsqrt_d(rsq21);
916 rinv22 = avx128fma_invsqrt_d(rsq22);
917 rinv23 = avx128fma_invsqrt_d(rsq23);
918 rinv31 = avx128fma_invsqrt_d(rsq31);
919 rinv32 = avx128fma_invsqrt_d(rsq32);
920 rinv33 = avx128fma_invsqrt_d(rsq33);
922 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
923 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
924 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
925 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
926 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
927 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
928 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
929 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
930 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
931 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
933 fjx0 = _mm_setzero_pd();
934 fjy0 = _mm_setzero_pd();
935 fjz0 = _mm_setzero_pd();
936 fjx1 = _mm_setzero_pd();
937 fjy1 = _mm_setzero_pd();
938 fjz1 = _mm_setzero_pd();
939 fjx2 = _mm_setzero_pd();
940 fjy2 = _mm_setzero_pd();
941 fjz2 = _mm_setzero_pd();
942 fjx3 = _mm_setzero_pd();
943 fjy3 = _mm_setzero_pd();
944 fjz3 = _mm_setzero_pd();
946 /**************************
947 * CALCULATE INTERACTIONS *
948 **************************/
950 if (gmx_mm_any_lt(rsq00,rcutoff2))
953 r00 = _mm_mul_pd(rsq00,rinv00);
955 /* Analytical LJ-PME */
956 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
957 ewcljrsq = _mm_mul_pd(ewclj2,rsq00);
958 ewclj6 = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
959 exponent = avx128fma_exp_d(ewcljrsq);
960 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
961 poly = _mm_mul_pd(exponent,_mm_macc_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half,_mm_sub_pd(one,ewcljrsq)));
962 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
963 vvdw6 = _mm_mul_pd(_mm_macc_pd(-c6grid_00,_mm_sub_pd(one,poly),c6_00),rinvsix);
964 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
965 vvdw = _mm_msub_pd(_mm_nmacc_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
966 _mm_mul_pd(_mm_sub_pd(vvdw6,_mm_macc_pd(c6grid_00,sh_lj_ewald,_mm_mul_pd(c6_00,sh_vdw_invrcut6))),one_sixth));
967 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
968 fvdw = _mm_mul_pd(_mm_add_pd(vvdw12,_mm_msub_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6),vvdw6)),rinvsq00);
970 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
972 /* Update potential sum for this i atom from the interaction with this j atom. */
973 vvdw = _mm_and_pd(vvdw,cutoff_mask);
974 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
975 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
979 fscal = _mm_and_pd(fscal,cutoff_mask);
981 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
983 /* Update vectorial force */
984 fix0 = _mm_macc_pd(dx00,fscal,fix0);
985 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
986 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
988 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
989 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
990 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
994 /**************************
995 * CALCULATE INTERACTIONS *
996 **************************/
998 if (gmx_mm_any_lt(rsq11,rcutoff2))
1001 r11 = _mm_mul_pd(rsq11,rinv11);
1003 /* EWALD ELECTROSTATICS */
1005 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1006 ewrt = _mm_mul_pd(r11,ewtabscale);
1007 ewitab = _mm_cvttpd_epi32(ewrt);
1009 eweps = _mm_frcz_pd(ewrt);
1011 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1013 twoeweps = _mm_add_pd(eweps,eweps);
1014 ewitab = _mm_slli_epi32(ewitab,2);
1015 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1016 ewtabD = _mm_setzero_pd();
1017 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1018 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
1019 ewtabFn = _mm_setzero_pd();
1020 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1021 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
1022 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
1023 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_sub_pd(rinv11,sh_ewald),velec));
1024 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
1026 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
1028 /* Update potential sum for this i atom from the interaction with this j atom. */
1029 velec = _mm_and_pd(velec,cutoff_mask);
1030 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1031 velecsum = _mm_add_pd(velecsum,velec);
1035 fscal = _mm_and_pd(fscal,cutoff_mask);
1037 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1039 /* Update vectorial force */
1040 fix1 = _mm_macc_pd(dx11,fscal,fix1);
1041 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
1042 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
1044 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
1045 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
1046 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
1050 /**************************
1051 * CALCULATE INTERACTIONS *
1052 **************************/
1054 if (gmx_mm_any_lt(rsq12,rcutoff2))
1057 r12 = _mm_mul_pd(rsq12,rinv12);
1059 /* EWALD ELECTROSTATICS */
1061 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1062 ewrt = _mm_mul_pd(r12,ewtabscale);
1063 ewitab = _mm_cvttpd_epi32(ewrt);
1065 eweps = _mm_frcz_pd(ewrt);
1067 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1069 twoeweps = _mm_add_pd(eweps,eweps);
1070 ewitab = _mm_slli_epi32(ewitab,2);
1071 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1072 ewtabD = _mm_setzero_pd();
1073 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1074 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
1075 ewtabFn = _mm_setzero_pd();
1076 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1077 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
1078 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
1079 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_sub_pd(rinv12,sh_ewald),velec));
1080 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
1082 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
1084 /* Update potential sum for this i atom from the interaction with this j atom. */
1085 velec = _mm_and_pd(velec,cutoff_mask);
1086 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1087 velecsum = _mm_add_pd(velecsum,velec);
1091 fscal = _mm_and_pd(fscal,cutoff_mask);
1093 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1095 /* Update vectorial force */
1096 fix1 = _mm_macc_pd(dx12,fscal,fix1);
1097 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
1098 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
1100 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
1101 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
1102 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
1106 /**************************
1107 * CALCULATE INTERACTIONS *
1108 **************************/
1110 if (gmx_mm_any_lt(rsq13,rcutoff2))
1113 r13 = _mm_mul_pd(rsq13,rinv13);
1115 /* EWALD ELECTROSTATICS */
1117 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1118 ewrt = _mm_mul_pd(r13,ewtabscale);
1119 ewitab = _mm_cvttpd_epi32(ewrt);
1121 eweps = _mm_frcz_pd(ewrt);
1123 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1125 twoeweps = _mm_add_pd(eweps,eweps);
1126 ewitab = _mm_slli_epi32(ewitab,2);
1127 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1128 ewtabD = _mm_setzero_pd();
1129 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1130 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
1131 ewtabFn = _mm_setzero_pd();
1132 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1133 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
1134 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
1135 velec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_sub_pd(rinv13,sh_ewald),velec));
1136 felec = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
1138 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
1140 /* Update potential sum for this i atom from the interaction with this j atom. */
1141 velec = _mm_and_pd(velec,cutoff_mask);
1142 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1143 velecsum = _mm_add_pd(velecsum,velec);
1147 fscal = _mm_and_pd(fscal,cutoff_mask);
1149 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1151 /* Update vectorial force */
1152 fix1 = _mm_macc_pd(dx13,fscal,fix1);
1153 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
1154 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
1156 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
1157 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
1158 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
1162 /**************************
1163 * CALCULATE INTERACTIONS *
1164 **************************/
1166 if (gmx_mm_any_lt(rsq21,rcutoff2))
1169 r21 = _mm_mul_pd(rsq21,rinv21);
1171 /* EWALD ELECTROSTATICS */
1173 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1174 ewrt = _mm_mul_pd(r21,ewtabscale);
1175 ewitab = _mm_cvttpd_epi32(ewrt);
1177 eweps = _mm_frcz_pd(ewrt);
1179 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1181 twoeweps = _mm_add_pd(eweps,eweps);
1182 ewitab = _mm_slli_epi32(ewitab,2);
1183 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1184 ewtabD = _mm_setzero_pd();
1185 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1186 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
1187 ewtabFn = _mm_setzero_pd();
1188 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1189 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
1190 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
1191 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_sub_pd(rinv21,sh_ewald),velec));
1192 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
1194 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
1196 /* Update potential sum for this i atom from the interaction with this j atom. */
1197 velec = _mm_and_pd(velec,cutoff_mask);
1198 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1199 velecsum = _mm_add_pd(velecsum,velec);
1203 fscal = _mm_and_pd(fscal,cutoff_mask);
1205 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1207 /* Update vectorial force */
1208 fix2 = _mm_macc_pd(dx21,fscal,fix2);
1209 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
1210 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
1212 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
1213 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
1214 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
1218 /**************************
1219 * CALCULATE INTERACTIONS *
1220 **************************/
1222 if (gmx_mm_any_lt(rsq22,rcutoff2))
1225 r22 = _mm_mul_pd(rsq22,rinv22);
1227 /* EWALD ELECTROSTATICS */
1229 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1230 ewrt = _mm_mul_pd(r22,ewtabscale);
1231 ewitab = _mm_cvttpd_epi32(ewrt);
1233 eweps = _mm_frcz_pd(ewrt);
1235 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1237 twoeweps = _mm_add_pd(eweps,eweps);
1238 ewitab = _mm_slli_epi32(ewitab,2);
1239 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1240 ewtabD = _mm_setzero_pd();
1241 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1242 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
1243 ewtabFn = _mm_setzero_pd();
1244 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1245 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
1246 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
1247 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_sub_pd(rinv22,sh_ewald),velec));
1248 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
1250 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1252 /* Update potential sum for this i atom from the interaction with this j atom. */
1253 velec = _mm_and_pd(velec,cutoff_mask);
1254 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1255 velecsum = _mm_add_pd(velecsum,velec);
1259 fscal = _mm_and_pd(fscal,cutoff_mask);
1261 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1263 /* Update vectorial force */
1264 fix2 = _mm_macc_pd(dx22,fscal,fix2);
1265 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
1266 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
1268 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
1269 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
1270 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
1274 /**************************
1275 * CALCULATE INTERACTIONS *
1276 **************************/
1278 if (gmx_mm_any_lt(rsq23,rcutoff2))
1281 r23 = _mm_mul_pd(rsq23,rinv23);
1283 /* EWALD ELECTROSTATICS */
1285 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1286 ewrt = _mm_mul_pd(r23,ewtabscale);
1287 ewitab = _mm_cvttpd_epi32(ewrt);
1289 eweps = _mm_frcz_pd(ewrt);
1291 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1293 twoeweps = _mm_add_pd(eweps,eweps);
1294 ewitab = _mm_slli_epi32(ewitab,2);
1295 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1296 ewtabD = _mm_setzero_pd();
1297 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1298 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
1299 ewtabFn = _mm_setzero_pd();
1300 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1301 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
1302 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
1303 velec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_sub_pd(rinv23,sh_ewald),velec));
1304 felec = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
1306 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
1308 /* Update potential sum for this i atom from the interaction with this j atom. */
1309 velec = _mm_and_pd(velec,cutoff_mask);
1310 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1311 velecsum = _mm_add_pd(velecsum,velec);
1315 fscal = _mm_and_pd(fscal,cutoff_mask);
1317 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1319 /* Update vectorial force */
1320 fix2 = _mm_macc_pd(dx23,fscal,fix2);
1321 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
1322 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
1324 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
1325 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
1326 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
1330 /**************************
1331 * CALCULATE INTERACTIONS *
1332 **************************/
1334 if (gmx_mm_any_lt(rsq31,rcutoff2))
1337 r31 = _mm_mul_pd(rsq31,rinv31);
1339 /* EWALD ELECTROSTATICS */
1341 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1342 ewrt = _mm_mul_pd(r31,ewtabscale);
1343 ewitab = _mm_cvttpd_epi32(ewrt);
1345 eweps = _mm_frcz_pd(ewrt);
1347 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1349 twoeweps = _mm_add_pd(eweps,eweps);
1350 ewitab = _mm_slli_epi32(ewitab,2);
1351 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1352 ewtabD = _mm_setzero_pd();
1353 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1354 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
1355 ewtabFn = _mm_setzero_pd();
1356 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1357 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
1358 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
1359 velec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_sub_pd(rinv31,sh_ewald),velec));
1360 felec = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
1362 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
1364 /* Update potential sum for this i atom from the interaction with this j atom. */
1365 velec = _mm_and_pd(velec,cutoff_mask);
1366 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1367 velecsum = _mm_add_pd(velecsum,velec);
1371 fscal = _mm_and_pd(fscal,cutoff_mask);
1373 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1375 /* Update vectorial force */
1376 fix3 = _mm_macc_pd(dx31,fscal,fix3);
1377 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
1378 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
1380 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
1381 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
1382 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
1386 /**************************
1387 * CALCULATE INTERACTIONS *
1388 **************************/
1390 if (gmx_mm_any_lt(rsq32,rcutoff2))
1393 r32 = _mm_mul_pd(rsq32,rinv32);
1395 /* EWALD ELECTROSTATICS */
1397 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1398 ewrt = _mm_mul_pd(r32,ewtabscale);
1399 ewitab = _mm_cvttpd_epi32(ewrt);
1401 eweps = _mm_frcz_pd(ewrt);
1403 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1405 twoeweps = _mm_add_pd(eweps,eweps);
1406 ewitab = _mm_slli_epi32(ewitab,2);
1407 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1408 ewtabD = _mm_setzero_pd();
1409 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1410 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
1411 ewtabFn = _mm_setzero_pd();
1412 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1413 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
1414 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
1415 velec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_sub_pd(rinv32,sh_ewald),velec));
1416 felec = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
1418 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
1420 /* Update potential sum for this i atom from the interaction with this j atom. */
1421 velec = _mm_and_pd(velec,cutoff_mask);
1422 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1423 velecsum = _mm_add_pd(velecsum,velec);
1427 fscal = _mm_and_pd(fscal,cutoff_mask);
1429 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1431 /* Update vectorial force */
1432 fix3 = _mm_macc_pd(dx32,fscal,fix3);
1433 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
1434 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
1436 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
1437 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
1438 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
1442 /**************************
1443 * CALCULATE INTERACTIONS *
1444 **************************/
1446 if (gmx_mm_any_lt(rsq33,rcutoff2))
1449 r33 = _mm_mul_pd(rsq33,rinv33);
1451 /* EWALD ELECTROSTATICS */
1453 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1454 ewrt = _mm_mul_pd(r33,ewtabscale);
1455 ewitab = _mm_cvttpd_epi32(ewrt);
1457 eweps = _mm_frcz_pd(ewrt);
1459 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1461 twoeweps = _mm_add_pd(eweps,eweps);
1462 ewitab = _mm_slli_epi32(ewitab,2);
1463 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1464 ewtabD = _mm_setzero_pd();
1465 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1466 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
1467 ewtabFn = _mm_setzero_pd();
1468 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1469 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
1470 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
1471 velec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_sub_pd(rinv33,sh_ewald),velec));
1472 felec = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
1474 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
1476 /* Update potential sum for this i atom from the interaction with this j atom. */
1477 velec = _mm_and_pd(velec,cutoff_mask);
1478 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1479 velecsum = _mm_add_pd(velecsum,velec);
1483 fscal = _mm_and_pd(fscal,cutoff_mask);
1485 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1487 /* Update vectorial force */
1488 fix3 = _mm_macc_pd(dx33,fscal,fix3);
1489 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
1490 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
1492 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
1493 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
1494 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
1498 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1500 /* Inner loop uses 502 flops */
1503 /* End of innermost loop */
1505 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1506 f+i_coord_offset,fshift+i_shift_offset);
1509 /* Update potential energies */
1510 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1511 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1513 /* Increment number of inner iterations */
1514 inneriter += j_index_end - j_index_start;
1516 /* Outer loop uses 26 flops */
1519 /* Increment number of outer iterations */
1522 /* Update outer/inner flops */
1524 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*502);
1527 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJEwSh_GeomW4W4_F_avx_128_fma_double
1528 * Electrostatics interaction: Ewald
1529 * VdW interaction: LJEwald
1530 * Geometry: Water4-Water4
1531 * Calculate force/pot: Force
1534 nb_kernel_ElecEwSh_VdwLJEwSh_GeomW4W4_F_avx_128_fma_double
1535 (t_nblist * gmx_restrict nlist,
1536 rvec * gmx_restrict xx,
1537 rvec * gmx_restrict ff,
1538 struct t_forcerec * gmx_restrict fr,
1539 t_mdatoms * gmx_restrict mdatoms,
1540 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1541 t_nrnb * gmx_restrict nrnb)
1543 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1544 * just 0 for non-waters.
1545 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1546 * jnr indices corresponding to data put in the four positions in the SIMD register.
1548 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1549 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1551 int j_coord_offsetA,j_coord_offsetB;
1552 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1553 real rcutoff_scalar;
1554 real *shiftvec,*fshift,*x,*f;
1555 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1557 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1559 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1561 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1563 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1564 int vdwjidx0A,vdwjidx0B;
1565 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1566 int vdwjidx1A,vdwjidx1B;
1567 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1568 int vdwjidx2A,vdwjidx2B;
1569 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1570 int vdwjidx3A,vdwjidx3B;
1571 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1572 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1573 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1574 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1575 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1576 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1577 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1578 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1579 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1580 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1581 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1582 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
1585 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1588 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
1589 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
1601 __m128d ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
1602 __m128d one_half = _mm_set1_pd(0.5);
1603 __m128d minus_one = _mm_set1_pd(-1.0);
1605 __m128d ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1607 __m128d dummy_mask,cutoff_mask;
1608 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1609 __m128d one = _mm_set1_pd(1.0);
1610 __m128d two = _mm_set1_pd(2.0);
1616 jindex = nlist->jindex;
1618 shiftidx = nlist->shift;
1620 shiftvec = fr->shift_vec[0];
1621 fshift = fr->fshift[0];
1622 facel = _mm_set1_pd(fr->ic->epsfac);
1623 charge = mdatoms->chargeA;
1624 nvdwtype = fr->ntype;
1625 vdwparam = fr->nbfp;
1626 vdwtype = mdatoms->typeA;
1627 vdwgridparam = fr->ljpme_c6grid;
1628 sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
1629 ewclj = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
1630 ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
1632 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
1633 ewtab = fr->ic->tabq_coul_F;
1634 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
1635 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
1637 /* Setup water-specific parameters */
1638 inr = nlist->iinr[0];
1639 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1640 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1641 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
1642 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1644 jq1 = _mm_set1_pd(charge[inr+1]);
1645 jq2 = _mm_set1_pd(charge[inr+2]);
1646 jq3 = _mm_set1_pd(charge[inr+3]);
1647 vdwjidx0A = 2*vdwtype[inr+0];
1648 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1649 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1650 c6grid_00 = _mm_set1_pd(vdwgridparam[vdwioffset0+vdwjidx0A]);
1651 qq11 = _mm_mul_pd(iq1,jq1);
1652 qq12 = _mm_mul_pd(iq1,jq2);
1653 qq13 = _mm_mul_pd(iq1,jq3);
1654 qq21 = _mm_mul_pd(iq2,jq1);
1655 qq22 = _mm_mul_pd(iq2,jq2);
1656 qq23 = _mm_mul_pd(iq2,jq3);
1657 qq31 = _mm_mul_pd(iq3,jq1);
1658 qq32 = _mm_mul_pd(iq3,jq2);
1659 qq33 = _mm_mul_pd(iq3,jq3);
1661 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1662 rcutoff_scalar = fr->ic->rcoulomb;
1663 rcutoff = _mm_set1_pd(rcutoff_scalar);
1664 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
1666 sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
1667 rvdw = _mm_set1_pd(fr->ic->rvdw);
1669 /* Avoid stupid compiler warnings */
1671 j_coord_offsetA = 0;
1672 j_coord_offsetB = 0;
1677 /* Start outer loop over neighborlists */
1678 for(iidx=0; iidx<nri; iidx++)
1680 /* Load shift vector for this list */
1681 i_shift_offset = DIM*shiftidx[iidx];
1683 /* Load limits for loop over neighbors */
1684 j_index_start = jindex[iidx];
1685 j_index_end = jindex[iidx+1];
1687 /* Get outer coordinate index */
1689 i_coord_offset = DIM*inr;
1691 /* Load i particle coords and add shift vector */
1692 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1693 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1695 fix0 = _mm_setzero_pd();
1696 fiy0 = _mm_setzero_pd();
1697 fiz0 = _mm_setzero_pd();
1698 fix1 = _mm_setzero_pd();
1699 fiy1 = _mm_setzero_pd();
1700 fiz1 = _mm_setzero_pd();
1701 fix2 = _mm_setzero_pd();
1702 fiy2 = _mm_setzero_pd();
1703 fiz2 = _mm_setzero_pd();
1704 fix3 = _mm_setzero_pd();
1705 fiy3 = _mm_setzero_pd();
1706 fiz3 = _mm_setzero_pd();
1708 /* Start inner kernel loop */
1709 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1712 /* Get j neighbor index, and coordinate index */
1714 jnrB = jjnr[jidx+1];
1715 j_coord_offsetA = DIM*jnrA;
1716 j_coord_offsetB = DIM*jnrB;
1718 /* load j atom coordinates */
1719 gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1720 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1721 &jy2,&jz2,&jx3,&jy3,&jz3);
1723 /* Calculate displacement vector */
1724 dx00 = _mm_sub_pd(ix0,jx0);
1725 dy00 = _mm_sub_pd(iy0,jy0);
1726 dz00 = _mm_sub_pd(iz0,jz0);
1727 dx11 = _mm_sub_pd(ix1,jx1);
1728 dy11 = _mm_sub_pd(iy1,jy1);
1729 dz11 = _mm_sub_pd(iz1,jz1);
1730 dx12 = _mm_sub_pd(ix1,jx2);
1731 dy12 = _mm_sub_pd(iy1,jy2);
1732 dz12 = _mm_sub_pd(iz1,jz2);
1733 dx13 = _mm_sub_pd(ix1,jx3);
1734 dy13 = _mm_sub_pd(iy1,jy3);
1735 dz13 = _mm_sub_pd(iz1,jz3);
1736 dx21 = _mm_sub_pd(ix2,jx1);
1737 dy21 = _mm_sub_pd(iy2,jy1);
1738 dz21 = _mm_sub_pd(iz2,jz1);
1739 dx22 = _mm_sub_pd(ix2,jx2);
1740 dy22 = _mm_sub_pd(iy2,jy2);
1741 dz22 = _mm_sub_pd(iz2,jz2);
1742 dx23 = _mm_sub_pd(ix2,jx3);
1743 dy23 = _mm_sub_pd(iy2,jy3);
1744 dz23 = _mm_sub_pd(iz2,jz3);
1745 dx31 = _mm_sub_pd(ix3,jx1);
1746 dy31 = _mm_sub_pd(iy3,jy1);
1747 dz31 = _mm_sub_pd(iz3,jz1);
1748 dx32 = _mm_sub_pd(ix3,jx2);
1749 dy32 = _mm_sub_pd(iy3,jy2);
1750 dz32 = _mm_sub_pd(iz3,jz2);
1751 dx33 = _mm_sub_pd(ix3,jx3);
1752 dy33 = _mm_sub_pd(iy3,jy3);
1753 dz33 = _mm_sub_pd(iz3,jz3);
1755 /* Calculate squared distance and things based on it */
1756 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1757 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1758 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1759 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1760 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1761 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1762 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1763 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1764 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1765 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1767 rinv00 = avx128fma_invsqrt_d(rsq00);
1768 rinv11 = avx128fma_invsqrt_d(rsq11);
1769 rinv12 = avx128fma_invsqrt_d(rsq12);
1770 rinv13 = avx128fma_invsqrt_d(rsq13);
1771 rinv21 = avx128fma_invsqrt_d(rsq21);
1772 rinv22 = avx128fma_invsqrt_d(rsq22);
1773 rinv23 = avx128fma_invsqrt_d(rsq23);
1774 rinv31 = avx128fma_invsqrt_d(rsq31);
1775 rinv32 = avx128fma_invsqrt_d(rsq32);
1776 rinv33 = avx128fma_invsqrt_d(rsq33);
1778 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1779 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1780 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1781 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1782 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1783 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1784 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1785 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1786 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1787 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1789 fjx0 = _mm_setzero_pd();
1790 fjy0 = _mm_setzero_pd();
1791 fjz0 = _mm_setzero_pd();
1792 fjx1 = _mm_setzero_pd();
1793 fjy1 = _mm_setzero_pd();
1794 fjz1 = _mm_setzero_pd();
1795 fjx2 = _mm_setzero_pd();
1796 fjy2 = _mm_setzero_pd();
1797 fjz2 = _mm_setzero_pd();
1798 fjx3 = _mm_setzero_pd();
1799 fjy3 = _mm_setzero_pd();
1800 fjz3 = _mm_setzero_pd();
1802 /**************************
1803 * CALCULATE INTERACTIONS *
1804 **************************/
1806 if (gmx_mm_any_lt(rsq00,rcutoff2))
1809 r00 = _mm_mul_pd(rsq00,rinv00);
1811 /* Analytical LJ-PME */
1812 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1813 ewcljrsq = _mm_mul_pd(ewclj2,rsq00);
1814 ewclj6 = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
1815 exponent = avx128fma_exp_d(ewcljrsq);
1816 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
1817 poly = _mm_mul_pd(exponent,_mm_macc_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half,_mm_sub_pd(one,ewcljrsq)));
1818 /* f6A = 6 * C6grid * (1 - poly) */
1819 f6A = _mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly));
1820 /* f6B = C6grid * exponent * beta^6 */
1821 f6B = _mm_mul_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6));
1822 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
1823 fvdw = _mm_mul_pd(_mm_macc_pd(_mm_msub_pd(c12_00,rinvsix,_mm_sub_pd(c6_00,f6A)),rinvsix,f6B),rinvsq00);
1825 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1829 fscal = _mm_and_pd(fscal,cutoff_mask);
1831 /* Update vectorial force */
1832 fix0 = _mm_macc_pd(dx00,fscal,fix0);
1833 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
1834 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
1836 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
1837 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
1838 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
1842 /**************************
1843 * CALCULATE INTERACTIONS *
1844 **************************/
1846 if (gmx_mm_any_lt(rsq11,rcutoff2))
1849 r11 = _mm_mul_pd(rsq11,rinv11);
1851 /* EWALD ELECTROSTATICS */
1853 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1854 ewrt = _mm_mul_pd(r11,ewtabscale);
1855 ewitab = _mm_cvttpd_epi32(ewrt);
1857 eweps = _mm_frcz_pd(ewrt);
1859 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1861 twoeweps = _mm_add_pd(eweps,eweps);
1862 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
1864 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1865 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
1867 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
1871 fscal = _mm_and_pd(fscal,cutoff_mask);
1873 /* Update vectorial force */
1874 fix1 = _mm_macc_pd(dx11,fscal,fix1);
1875 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
1876 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
1878 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
1879 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
1880 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
1884 /**************************
1885 * CALCULATE INTERACTIONS *
1886 **************************/
1888 if (gmx_mm_any_lt(rsq12,rcutoff2))
1891 r12 = _mm_mul_pd(rsq12,rinv12);
1893 /* EWALD ELECTROSTATICS */
1895 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1896 ewrt = _mm_mul_pd(r12,ewtabscale);
1897 ewitab = _mm_cvttpd_epi32(ewrt);
1899 eweps = _mm_frcz_pd(ewrt);
1901 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1903 twoeweps = _mm_add_pd(eweps,eweps);
1904 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
1906 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1907 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
1909 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
1913 fscal = _mm_and_pd(fscal,cutoff_mask);
1915 /* Update vectorial force */
1916 fix1 = _mm_macc_pd(dx12,fscal,fix1);
1917 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
1918 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
1920 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
1921 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
1922 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
1926 /**************************
1927 * CALCULATE INTERACTIONS *
1928 **************************/
1930 if (gmx_mm_any_lt(rsq13,rcutoff2))
1933 r13 = _mm_mul_pd(rsq13,rinv13);
1935 /* EWALD ELECTROSTATICS */
1937 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1938 ewrt = _mm_mul_pd(r13,ewtabscale);
1939 ewitab = _mm_cvttpd_epi32(ewrt);
1941 eweps = _mm_frcz_pd(ewrt);
1943 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1945 twoeweps = _mm_add_pd(eweps,eweps);
1946 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
1948 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1949 felec = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
1951 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
1955 fscal = _mm_and_pd(fscal,cutoff_mask);
1957 /* Update vectorial force */
1958 fix1 = _mm_macc_pd(dx13,fscal,fix1);
1959 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
1960 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
1962 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
1963 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
1964 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
1968 /**************************
1969 * CALCULATE INTERACTIONS *
1970 **************************/
1972 if (gmx_mm_any_lt(rsq21,rcutoff2))
1975 r21 = _mm_mul_pd(rsq21,rinv21);
1977 /* EWALD ELECTROSTATICS */
1979 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1980 ewrt = _mm_mul_pd(r21,ewtabscale);
1981 ewitab = _mm_cvttpd_epi32(ewrt);
1983 eweps = _mm_frcz_pd(ewrt);
1985 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1987 twoeweps = _mm_add_pd(eweps,eweps);
1988 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
1990 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1991 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
1993 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
1997 fscal = _mm_and_pd(fscal,cutoff_mask);
1999 /* Update vectorial force */
2000 fix2 = _mm_macc_pd(dx21,fscal,fix2);
2001 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
2002 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
2004 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
2005 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
2006 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
2010 /**************************
2011 * CALCULATE INTERACTIONS *
2012 **************************/
2014 if (gmx_mm_any_lt(rsq22,rcutoff2))
2017 r22 = _mm_mul_pd(rsq22,rinv22);
2019 /* EWALD ELECTROSTATICS */
2021 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2022 ewrt = _mm_mul_pd(r22,ewtabscale);
2023 ewitab = _mm_cvttpd_epi32(ewrt);
2025 eweps = _mm_frcz_pd(ewrt);
2027 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2029 twoeweps = _mm_add_pd(eweps,eweps);
2030 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
2032 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2033 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
2035 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
2039 fscal = _mm_and_pd(fscal,cutoff_mask);
2041 /* Update vectorial force */
2042 fix2 = _mm_macc_pd(dx22,fscal,fix2);
2043 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
2044 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
2046 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
2047 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
2048 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
2052 /**************************
2053 * CALCULATE INTERACTIONS *
2054 **************************/
2056 if (gmx_mm_any_lt(rsq23,rcutoff2))
2059 r23 = _mm_mul_pd(rsq23,rinv23);
2061 /* EWALD ELECTROSTATICS */
2063 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2064 ewrt = _mm_mul_pd(r23,ewtabscale);
2065 ewitab = _mm_cvttpd_epi32(ewrt);
2067 eweps = _mm_frcz_pd(ewrt);
2069 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2071 twoeweps = _mm_add_pd(eweps,eweps);
2072 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
2074 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2075 felec = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
2077 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
2081 fscal = _mm_and_pd(fscal,cutoff_mask);
2083 /* Update vectorial force */
2084 fix2 = _mm_macc_pd(dx23,fscal,fix2);
2085 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
2086 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
2088 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
2089 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
2090 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
2094 /**************************
2095 * CALCULATE INTERACTIONS *
2096 **************************/
2098 if (gmx_mm_any_lt(rsq31,rcutoff2))
2101 r31 = _mm_mul_pd(rsq31,rinv31);
2103 /* EWALD ELECTROSTATICS */
2105 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2106 ewrt = _mm_mul_pd(r31,ewtabscale);
2107 ewitab = _mm_cvttpd_epi32(ewrt);
2109 eweps = _mm_frcz_pd(ewrt);
2111 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2113 twoeweps = _mm_add_pd(eweps,eweps);
2114 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
2116 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2117 felec = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
2119 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
2123 fscal = _mm_and_pd(fscal,cutoff_mask);
2125 /* Update vectorial force */
2126 fix3 = _mm_macc_pd(dx31,fscal,fix3);
2127 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
2128 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
2130 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
2131 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
2132 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
2136 /**************************
2137 * CALCULATE INTERACTIONS *
2138 **************************/
2140 if (gmx_mm_any_lt(rsq32,rcutoff2))
2143 r32 = _mm_mul_pd(rsq32,rinv32);
2145 /* EWALD ELECTROSTATICS */
2147 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2148 ewrt = _mm_mul_pd(r32,ewtabscale);
2149 ewitab = _mm_cvttpd_epi32(ewrt);
2151 eweps = _mm_frcz_pd(ewrt);
2153 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2155 twoeweps = _mm_add_pd(eweps,eweps);
2156 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
2158 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2159 felec = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
2161 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
2165 fscal = _mm_and_pd(fscal,cutoff_mask);
2167 /* Update vectorial force */
2168 fix3 = _mm_macc_pd(dx32,fscal,fix3);
2169 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
2170 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
2172 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
2173 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
2174 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
2178 /**************************
2179 * CALCULATE INTERACTIONS *
2180 **************************/
2182 if (gmx_mm_any_lt(rsq33,rcutoff2))
2185 r33 = _mm_mul_pd(rsq33,rinv33);
2187 /* EWALD ELECTROSTATICS */
2189 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2190 ewrt = _mm_mul_pd(r33,ewtabscale);
2191 ewitab = _mm_cvttpd_epi32(ewrt);
2193 eweps = _mm_frcz_pd(ewrt);
2195 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2197 twoeweps = _mm_add_pd(eweps,eweps);
2198 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
2200 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2201 felec = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
2203 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
2207 fscal = _mm_and_pd(fscal,cutoff_mask);
2209 /* Update vectorial force */
2210 fix3 = _mm_macc_pd(dx33,fscal,fix3);
2211 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
2212 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
2214 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
2215 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
2216 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
2220 gmx_mm_decrement_4rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2222 /* Inner loop uses 431 flops */
2225 if(jidx<j_index_end)
2229 j_coord_offsetA = DIM*jnrA;
2231 /* load j atom coordinates */
2232 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
2233 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
2234 &jy2,&jz2,&jx3,&jy3,&jz3);
2236 /* Calculate displacement vector */
2237 dx00 = _mm_sub_pd(ix0,jx0);
2238 dy00 = _mm_sub_pd(iy0,jy0);
2239 dz00 = _mm_sub_pd(iz0,jz0);
2240 dx11 = _mm_sub_pd(ix1,jx1);
2241 dy11 = _mm_sub_pd(iy1,jy1);
2242 dz11 = _mm_sub_pd(iz1,jz1);
2243 dx12 = _mm_sub_pd(ix1,jx2);
2244 dy12 = _mm_sub_pd(iy1,jy2);
2245 dz12 = _mm_sub_pd(iz1,jz2);
2246 dx13 = _mm_sub_pd(ix1,jx3);
2247 dy13 = _mm_sub_pd(iy1,jy3);
2248 dz13 = _mm_sub_pd(iz1,jz3);
2249 dx21 = _mm_sub_pd(ix2,jx1);
2250 dy21 = _mm_sub_pd(iy2,jy1);
2251 dz21 = _mm_sub_pd(iz2,jz1);
2252 dx22 = _mm_sub_pd(ix2,jx2);
2253 dy22 = _mm_sub_pd(iy2,jy2);
2254 dz22 = _mm_sub_pd(iz2,jz2);
2255 dx23 = _mm_sub_pd(ix2,jx3);
2256 dy23 = _mm_sub_pd(iy2,jy3);
2257 dz23 = _mm_sub_pd(iz2,jz3);
2258 dx31 = _mm_sub_pd(ix3,jx1);
2259 dy31 = _mm_sub_pd(iy3,jy1);
2260 dz31 = _mm_sub_pd(iz3,jz1);
2261 dx32 = _mm_sub_pd(ix3,jx2);
2262 dy32 = _mm_sub_pd(iy3,jy2);
2263 dz32 = _mm_sub_pd(iz3,jz2);
2264 dx33 = _mm_sub_pd(ix3,jx3);
2265 dy33 = _mm_sub_pd(iy3,jy3);
2266 dz33 = _mm_sub_pd(iz3,jz3);
2268 /* Calculate squared distance and things based on it */
2269 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
2270 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
2271 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
2272 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
2273 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
2274 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
2275 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
2276 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
2277 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
2278 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
2280 rinv00 = avx128fma_invsqrt_d(rsq00);
2281 rinv11 = avx128fma_invsqrt_d(rsq11);
2282 rinv12 = avx128fma_invsqrt_d(rsq12);
2283 rinv13 = avx128fma_invsqrt_d(rsq13);
2284 rinv21 = avx128fma_invsqrt_d(rsq21);
2285 rinv22 = avx128fma_invsqrt_d(rsq22);
2286 rinv23 = avx128fma_invsqrt_d(rsq23);
2287 rinv31 = avx128fma_invsqrt_d(rsq31);
2288 rinv32 = avx128fma_invsqrt_d(rsq32);
2289 rinv33 = avx128fma_invsqrt_d(rsq33);
2291 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
2292 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
2293 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
2294 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
2295 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
2296 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
2297 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
2298 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
2299 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
2300 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
2302 fjx0 = _mm_setzero_pd();
2303 fjy0 = _mm_setzero_pd();
2304 fjz0 = _mm_setzero_pd();
2305 fjx1 = _mm_setzero_pd();
2306 fjy1 = _mm_setzero_pd();
2307 fjz1 = _mm_setzero_pd();
2308 fjx2 = _mm_setzero_pd();
2309 fjy2 = _mm_setzero_pd();
2310 fjz2 = _mm_setzero_pd();
2311 fjx3 = _mm_setzero_pd();
2312 fjy3 = _mm_setzero_pd();
2313 fjz3 = _mm_setzero_pd();
2315 /**************************
2316 * CALCULATE INTERACTIONS *
2317 **************************/
2319 if (gmx_mm_any_lt(rsq00,rcutoff2))
2322 r00 = _mm_mul_pd(rsq00,rinv00);
2324 /* Analytical LJ-PME */
2325 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
2326 ewcljrsq = _mm_mul_pd(ewclj2,rsq00);
2327 ewclj6 = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
2328 exponent = avx128fma_exp_d(ewcljrsq);
2329 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
2330 poly = _mm_mul_pd(exponent,_mm_macc_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half,_mm_sub_pd(one,ewcljrsq)));
2331 /* f6A = 6 * C6grid * (1 - poly) */
2332 f6A = _mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly));
2333 /* f6B = C6grid * exponent * beta^6 */
2334 f6B = _mm_mul_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6));
2335 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
2336 fvdw = _mm_mul_pd(_mm_macc_pd(_mm_msub_pd(c12_00,rinvsix,_mm_sub_pd(c6_00,f6A)),rinvsix,f6B),rinvsq00);
2338 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
2342 fscal = _mm_and_pd(fscal,cutoff_mask);
2344 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2346 /* Update vectorial force */
2347 fix0 = _mm_macc_pd(dx00,fscal,fix0);
2348 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
2349 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
2351 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
2352 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
2353 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
2357 /**************************
2358 * CALCULATE INTERACTIONS *
2359 **************************/
2361 if (gmx_mm_any_lt(rsq11,rcutoff2))
2364 r11 = _mm_mul_pd(rsq11,rinv11);
2366 /* EWALD ELECTROSTATICS */
2368 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2369 ewrt = _mm_mul_pd(r11,ewtabscale);
2370 ewitab = _mm_cvttpd_epi32(ewrt);
2372 eweps = _mm_frcz_pd(ewrt);
2374 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2376 twoeweps = _mm_add_pd(eweps,eweps);
2377 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2378 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2379 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
2381 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
2385 fscal = _mm_and_pd(fscal,cutoff_mask);
2387 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2389 /* Update vectorial force */
2390 fix1 = _mm_macc_pd(dx11,fscal,fix1);
2391 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
2392 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
2394 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
2395 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
2396 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
2400 /**************************
2401 * CALCULATE INTERACTIONS *
2402 **************************/
2404 if (gmx_mm_any_lt(rsq12,rcutoff2))
2407 r12 = _mm_mul_pd(rsq12,rinv12);
2409 /* EWALD ELECTROSTATICS */
2411 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2412 ewrt = _mm_mul_pd(r12,ewtabscale);
2413 ewitab = _mm_cvttpd_epi32(ewrt);
2415 eweps = _mm_frcz_pd(ewrt);
2417 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2419 twoeweps = _mm_add_pd(eweps,eweps);
2420 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2421 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2422 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
2424 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
2428 fscal = _mm_and_pd(fscal,cutoff_mask);
2430 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2432 /* Update vectorial force */
2433 fix1 = _mm_macc_pd(dx12,fscal,fix1);
2434 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
2435 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
2437 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
2438 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
2439 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
2443 /**************************
2444 * CALCULATE INTERACTIONS *
2445 **************************/
2447 if (gmx_mm_any_lt(rsq13,rcutoff2))
2450 r13 = _mm_mul_pd(rsq13,rinv13);
2452 /* EWALD ELECTROSTATICS */
2454 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2455 ewrt = _mm_mul_pd(r13,ewtabscale);
2456 ewitab = _mm_cvttpd_epi32(ewrt);
2458 eweps = _mm_frcz_pd(ewrt);
2460 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2462 twoeweps = _mm_add_pd(eweps,eweps);
2463 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2464 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2465 felec = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
2467 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
2471 fscal = _mm_and_pd(fscal,cutoff_mask);
2473 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2475 /* Update vectorial force */
2476 fix1 = _mm_macc_pd(dx13,fscal,fix1);
2477 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
2478 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
2480 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
2481 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
2482 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
2486 /**************************
2487 * CALCULATE INTERACTIONS *
2488 **************************/
2490 if (gmx_mm_any_lt(rsq21,rcutoff2))
2493 r21 = _mm_mul_pd(rsq21,rinv21);
2495 /* EWALD ELECTROSTATICS */
2497 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2498 ewrt = _mm_mul_pd(r21,ewtabscale);
2499 ewitab = _mm_cvttpd_epi32(ewrt);
2501 eweps = _mm_frcz_pd(ewrt);
2503 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2505 twoeweps = _mm_add_pd(eweps,eweps);
2506 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2507 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2508 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
2510 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
2514 fscal = _mm_and_pd(fscal,cutoff_mask);
2516 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2518 /* Update vectorial force */
2519 fix2 = _mm_macc_pd(dx21,fscal,fix2);
2520 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
2521 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
2523 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
2524 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
2525 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
2529 /**************************
2530 * CALCULATE INTERACTIONS *
2531 **************************/
2533 if (gmx_mm_any_lt(rsq22,rcutoff2))
2536 r22 = _mm_mul_pd(rsq22,rinv22);
2538 /* EWALD ELECTROSTATICS */
2540 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2541 ewrt = _mm_mul_pd(r22,ewtabscale);
2542 ewitab = _mm_cvttpd_epi32(ewrt);
2544 eweps = _mm_frcz_pd(ewrt);
2546 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2548 twoeweps = _mm_add_pd(eweps,eweps);
2549 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2550 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2551 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
2553 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
2557 fscal = _mm_and_pd(fscal,cutoff_mask);
2559 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2561 /* Update vectorial force */
2562 fix2 = _mm_macc_pd(dx22,fscal,fix2);
2563 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
2564 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
2566 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
2567 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
2568 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
2572 /**************************
2573 * CALCULATE INTERACTIONS *
2574 **************************/
2576 if (gmx_mm_any_lt(rsq23,rcutoff2))
2579 r23 = _mm_mul_pd(rsq23,rinv23);
2581 /* EWALD ELECTROSTATICS */
2583 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2584 ewrt = _mm_mul_pd(r23,ewtabscale);
2585 ewitab = _mm_cvttpd_epi32(ewrt);
2587 eweps = _mm_frcz_pd(ewrt);
2589 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2591 twoeweps = _mm_add_pd(eweps,eweps);
2592 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2593 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2594 felec = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
2596 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
2600 fscal = _mm_and_pd(fscal,cutoff_mask);
2602 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2604 /* Update vectorial force */
2605 fix2 = _mm_macc_pd(dx23,fscal,fix2);
2606 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
2607 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
2609 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
2610 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
2611 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
2615 /**************************
2616 * CALCULATE INTERACTIONS *
2617 **************************/
2619 if (gmx_mm_any_lt(rsq31,rcutoff2))
2622 r31 = _mm_mul_pd(rsq31,rinv31);
2624 /* EWALD ELECTROSTATICS */
2626 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2627 ewrt = _mm_mul_pd(r31,ewtabscale);
2628 ewitab = _mm_cvttpd_epi32(ewrt);
2630 eweps = _mm_frcz_pd(ewrt);
2632 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2634 twoeweps = _mm_add_pd(eweps,eweps);
2635 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2636 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2637 felec = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
2639 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
2643 fscal = _mm_and_pd(fscal,cutoff_mask);
2645 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2647 /* Update vectorial force */
2648 fix3 = _mm_macc_pd(dx31,fscal,fix3);
2649 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
2650 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
2652 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
2653 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
2654 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
2658 /**************************
2659 * CALCULATE INTERACTIONS *
2660 **************************/
2662 if (gmx_mm_any_lt(rsq32,rcutoff2))
2665 r32 = _mm_mul_pd(rsq32,rinv32);
2667 /* EWALD ELECTROSTATICS */
2669 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2670 ewrt = _mm_mul_pd(r32,ewtabscale);
2671 ewitab = _mm_cvttpd_epi32(ewrt);
2673 eweps = _mm_frcz_pd(ewrt);
2675 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2677 twoeweps = _mm_add_pd(eweps,eweps);
2678 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2679 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2680 felec = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
2682 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
2686 fscal = _mm_and_pd(fscal,cutoff_mask);
2688 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2690 /* Update vectorial force */
2691 fix3 = _mm_macc_pd(dx32,fscal,fix3);
2692 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
2693 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
2695 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
2696 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
2697 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
2701 /**************************
2702 * CALCULATE INTERACTIONS *
2703 **************************/
2705 if (gmx_mm_any_lt(rsq33,rcutoff2))
2708 r33 = _mm_mul_pd(rsq33,rinv33);
2710 /* EWALD ELECTROSTATICS */
2712 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2713 ewrt = _mm_mul_pd(r33,ewtabscale);
2714 ewitab = _mm_cvttpd_epi32(ewrt);
2716 eweps = _mm_frcz_pd(ewrt);
2718 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2720 twoeweps = _mm_add_pd(eweps,eweps);
2721 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2722 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2723 felec = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
2725 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
2729 fscal = _mm_and_pd(fscal,cutoff_mask);
2731 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2733 /* Update vectorial force */
2734 fix3 = _mm_macc_pd(dx33,fscal,fix3);
2735 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
2736 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
2738 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
2739 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
2740 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
2744 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2746 /* Inner loop uses 431 flops */
2749 /* End of innermost loop */
2751 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2752 f+i_coord_offset,fshift+i_shift_offset);
2754 /* Increment number of inner iterations */
2755 inneriter += j_index_end - j_index_start;
2757 /* Outer loop uses 24 flops */
2760 /* Increment number of outer iterations */
2763 /* Update outer/inner flops */
2765 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*431);