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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_VdwLJSh_GeomW4W4_VF_avx_128_fma_double
51 * Electrostatics interaction: Ewald
52 * VdW interaction: LennardJones
53 * Geometry: Water4-Water4
54 * Calculate force/pot: PotentialAndForce
57 nb_kernel_ElecEwSh_VdwLJSh_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);
114 __m128d ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
116 __m128d dummy_mask,cutoff_mask;
117 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
118 __m128d one = _mm_set1_pd(1.0);
119 __m128d two = _mm_set1_pd(2.0);
125 jindex = nlist->jindex;
127 shiftidx = nlist->shift;
129 shiftvec = fr->shift_vec[0];
130 fshift = fr->fshift[0];
131 facel = _mm_set1_pd(fr->ic->epsfac);
132 charge = mdatoms->chargeA;
133 nvdwtype = fr->ntype;
135 vdwtype = mdatoms->typeA;
137 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
138 ewtab = fr->ic->tabq_coul_FDV0;
139 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
140 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
142 /* Setup water-specific parameters */
143 inr = nlist->iinr[0];
144 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
145 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
146 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
147 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
149 jq1 = _mm_set1_pd(charge[inr+1]);
150 jq2 = _mm_set1_pd(charge[inr+2]);
151 jq3 = _mm_set1_pd(charge[inr+3]);
152 vdwjidx0A = 2*vdwtype[inr+0];
153 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
154 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
155 qq11 = _mm_mul_pd(iq1,jq1);
156 qq12 = _mm_mul_pd(iq1,jq2);
157 qq13 = _mm_mul_pd(iq1,jq3);
158 qq21 = _mm_mul_pd(iq2,jq1);
159 qq22 = _mm_mul_pd(iq2,jq2);
160 qq23 = _mm_mul_pd(iq2,jq3);
161 qq31 = _mm_mul_pd(iq3,jq1);
162 qq32 = _mm_mul_pd(iq3,jq2);
163 qq33 = _mm_mul_pd(iq3,jq3);
165 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
166 rcutoff_scalar = fr->ic->rcoulomb;
167 rcutoff = _mm_set1_pd(rcutoff_scalar);
168 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
170 sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
171 rvdw = _mm_set1_pd(fr->ic->rvdw);
173 /* Avoid stupid compiler warnings */
181 /* Start outer loop over neighborlists */
182 for(iidx=0; iidx<nri; iidx++)
184 /* Load shift vector for this list */
185 i_shift_offset = DIM*shiftidx[iidx];
187 /* Load limits for loop over neighbors */
188 j_index_start = jindex[iidx];
189 j_index_end = jindex[iidx+1];
191 /* Get outer coordinate index */
193 i_coord_offset = DIM*inr;
195 /* Load i particle coords and add shift vector */
196 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
197 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
199 fix0 = _mm_setzero_pd();
200 fiy0 = _mm_setzero_pd();
201 fiz0 = _mm_setzero_pd();
202 fix1 = _mm_setzero_pd();
203 fiy1 = _mm_setzero_pd();
204 fiz1 = _mm_setzero_pd();
205 fix2 = _mm_setzero_pd();
206 fiy2 = _mm_setzero_pd();
207 fiz2 = _mm_setzero_pd();
208 fix3 = _mm_setzero_pd();
209 fiy3 = _mm_setzero_pd();
210 fiz3 = _mm_setzero_pd();
212 /* Reset potential sums */
213 velecsum = _mm_setzero_pd();
214 vvdwsum = _mm_setzero_pd();
216 /* Start inner kernel loop */
217 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
220 /* Get j neighbor index, and coordinate index */
223 j_coord_offsetA = DIM*jnrA;
224 j_coord_offsetB = DIM*jnrB;
226 /* load j atom coordinates */
227 gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
228 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
229 &jy2,&jz2,&jx3,&jy3,&jz3);
231 /* Calculate displacement vector */
232 dx00 = _mm_sub_pd(ix0,jx0);
233 dy00 = _mm_sub_pd(iy0,jy0);
234 dz00 = _mm_sub_pd(iz0,jz0);
235 dx11 = _mm_sub_pd(ix1,jx1);
236 dy11 = _mm_sub_pd(iy1,jy1);
237 dz11 = _mm_sub_pd(iz1,jz1);
238 dx12 = _mm_sub_pd(ix1,jx2);
239 dy12 = _mm_sub_pd(iy1,jy2);
240 dz12 = _mm_sub_pd(iz1,jz2);
241 dx13 = _mm_sub_pd(ix1,jx3);
242 dy13 = _mm_sub_pd(iy1,jy3);
243 dz13 = _mm_sub_pd(iz1,jz3);
244 dx21 = _mm_sub_pd(ix2,jx1);
245 dy21 = _mm_sub_pd(iy2,jy1);
246 dz21 = _mm_sub_pd(iz2,jz1);
247 dx22 = _mm_sub_pd(ix2,jx2);
248 dy22 = _mm_sub_pd(iy2,jy2);
249 dz22 = _mm_sub_pd(iz2,jz2);
250 dx23 = _mm_sub_pd(ix2,jx3);
251 dy23 = _mm_sub_pd(iy2,jy3);
252 dz23 = _mm_sub_pd(iz2,jz3);
253 dx31 = _mm_sub_pd(ix3,jx1);
254 dy31 = _mm_sub_pd(iy3,jy1);
255 dz31 = _mm_sub_pd(iz3,jz1);
256 dx32 = _mm_sub_pd(ix3,jx2);
257 dy32 = _mm_sub_pd(iy3,jy2);
258 dz32 = _mm_sub_pd(iz3,jz2);
259 dx33 = _mm_sub_pd(ix3,jx3);
260 dy33 = _mm_sub_pd(iy3,jy3);
261 dz33 = _mm_sub_pd(iz3,jz3);
263 /* Calculate squared distance and things based on it */
264 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
265 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
266 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
267 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
268 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
269 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
270 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
271 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
272 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
273 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
275 rinv11 = avx128fma_invsqrt_d(rsq11);
276 rinv12 = avx128fma_invsqrt_d(rsq12);
277 rinv13 = avx128fma_invsqrt_d(rsq13);
278 rinv21 = avx128fma_invsqrt_d(rsq21);
279 rinv22 = avx128fma_invsqrt_d(rsq22);
280 rinv23 = avx128fma_invsqrt_d(rsq23);
281 rinv31 = avx128fma_invsqrt_d(rsq31);
282 rinv32 = avx128fma_invsqrt_d(rsq32);
283 rinv33 = avx128fma_invsqrt_d(rsq33);
285 rinvsq00 = avx128fma_inv_d(rsq00);
286 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
287 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
288 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
289 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
290 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
291 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
292 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
293 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
294 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
296 fjx0 = _mm_setzero_pd();
297 fjy0 = _mm_setzero_pd();
298 fjz0 = _mm_setzero_pd();
299 fjx1 = _mm_setzero_pd();
300 fjy1 = _mm_setzero_pd();
301 fjz1 = _mm_setzero_pd();
302 fjx2 = _mm_setzero_pd();
303 fjy2 = _mm_setzero_pd();
304 fjz2 = _mm_setzero_pd();
305 fjx3 = _mm_setzero_pd();
306 fjy3 = _mm_setzero_pd();
307 fjz3 = _mm_setzero_pd();
309 /**************************
310 * CALCULATE INTERACTIONS *
311 **************************/
313 if (gmx_mm_any_lt(rsq00,rcutoff2))
316 /* LENNARD-JONES DISPERSION/REPULSION */
318 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
319 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
320 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
321 vvdw = _mm_msub_pd(_mm_nmacc_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
322 _mm_mul_pd(_mm_nmacc_pd( c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
323 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
325 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
327 /* Update potential sum for this i atom from the interaction with this j atom. */
328 vvdw = _mm_and_pd(vvdw,cutoff_mask);
329 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
333 fscal = _mm_and_pd(fscal,cutoff_mask);
335 /* Update vectorial force */
336 fix0 = _mm_macc_pd(dx00,fscal,fix0);
337 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
338 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
340 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
341 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
342 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
346 /**************************
347 * CALCULATE INTERACTIONS *
348 **************************/
350 if (gmx_mm_any_lt(rsq11,rcutoff2))
353 r11 = _mm_mul_pd(rsq11,rinv11);
355 /* EWALD ELECTROSTATICS */
357 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
358 ewrt = _mm_mul_pd(r11,ewtabscale);
359 ewitab = _mm_cvttpd_epi32(ewrt);
361 eweps = _mm_frcz_pd(ewrt);
363 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
365 twoeweps = _mm_add_pd(eweps,eweps);
366 ewitab = _mm_slli_epi32(ewitab,2);
367 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
368 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
369 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
370 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
371 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
372 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
373 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
374 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
375 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_sub_pd(rinv11,sh_ewald),velec));
376 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
378 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
380 /* Update potential sum for this i atom from the interaction with this j atom. */
381 velec = _mm_and_pd(velec,cutoff_mask);
382 velecsum = _mm_add_pd(velecsum,velec);
386 fscal = _mm_and_pd(fscal,cutoff_mask);
388 /* Update vectorial force */
389 fix1 = _mm_macc_pd(dx11,fscal,fix1);
390 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
391 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
393 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
394 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
395 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
399 /**************************
400 * CALCULATE INTERACTIONS *
401 **************************/
403 if (gmx_mm_any_lt(rsq12,rcutoff2))
406 r12 = _mm_mul_pd(rsq12,rinv12);
408 /* EWALD ELECTROSTATICS */
410 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
411 ewrt = _mm_mul_pd(r12,ewtabscale);
412 ewitab = _mm_cvttpd_epi32(ewrt);
414 eweps = _mm_frcz_pd(ewrt);
416 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
418 twoeweps = _mm_add_pd(eweps,eweps);
419 ewitab = _mm_slli_epi32(ewitab,2);
420 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
421 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
422 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
423 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
424 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
425 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
426 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
427 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
428 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_sub_pd(rinv12,sh_ewald),velec));
429 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
431 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
433 /* Update potential sum for this i atom from the interaction with this j atom. */
434 velec = _mm_and_pd(velec,cutoff_mask);
435 velecsum = _mm_add_pd(velecsum,velec);
439 fscal = _mm_and_pd(fscal,cutoff_mask);
441 /* Update vectorial force */
442 fix1 = _mm_macc_pd(dx12,fscal,fix1);
443 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
444 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
446 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
447 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
448 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
452 /**************************
453 * CALCULATE INTERACTIONS *
454 **************************/
456 if (gmx_mm_any_lt(rsq13,rcutoff2))
459 r13 = _mm_mul_pd(rsq13,rinv13);
461 /* EWALD ELECTROSTATICS */
463 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
464 ewrt = _mm_mul_pd(r13,ewtabscale);
465 ewitab = _mm_cvttpd_epi32(ewrt);
467 eweps = _mm_frcz_pd(ewrt);
469 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
471 twoeweps = _mm_add_pd(eweps,eweps);
472 ewitab = _mm_slli_epi32(ewitab,2);
473 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
474 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
475 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
476 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
477 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
478 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
479 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
480 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
481 velec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_sub_pd(rinv13,sh_ewald),velec));
482 felec = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
484 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
486 /* Update potential sum for this i atom from the interaction with this j atom. */
487 velec = _mm_and_pd(velec,cutoff_mask);
488 velecsum = _mm_add_pd(velecsum,velec);
492 fscal = _mm_and_pd(fscal,cutoff_mask);
494 /* Update vectorial force */
495 fix1 = _mm_macc_pd(dx13,fscal,fix1);
496 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
497 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
499 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
500 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
501 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
505 /**************************
506 * CALCULATE INTERACTIONS *
507 **************************/
509 if (gmx_mm_any_lt(rsq21,rcutoff2))
512 r21 = _mm_mul_pd(rsq21,rinv21);
514 /* EWALD ELECTROSTATICS */
516 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
517 ewrt = _mm_mul_pd(r21,ewtabscale);
518 ewitab = _mm_cvttpd_epi32(ewrt);
520 eweps = _mm_frcz_pd(ewrt);
522 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
524 twoeweps = _mm_add_pd(eweps,eweps);
525 ewitab = _mm_slli_epi32(ewitab,2);
526 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
527 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
528 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
529 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
530 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
531 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
532 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
533 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
534 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_sub_pd(rinv21,sh_ewald),velec));
535 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
537 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
539 /* Update potential sum for this i atom from the interaction with this j atom. */
540 velec = _mm_and_pd(velec,cutoff_mask);
541 velecsum = _mm_add_pd(velecsum,velec);
545 fscal = _mm_and_pd(fscal,cutoff_mask);
547 /* Update vectorial force */
548 fix2 = _mm_macc_pd(dx21,fscal,fix2);
549 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
550 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
552 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
553 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
554 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
558 /**************************
559 * CALCULATE INTERACTIONS *
560 **************************/
562 if (gmx_mm_any_lt(rsq22,rcutoff2))
565 r22 = _mm_mul_pd(rsq22,rinv22);
567 /* EWALD ELECTROSTATICS */
569 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
570 ewrt = _mm_mul_pd(r22,ewtabscale);
571 ewitab = _mm_cvttpd_epi32(ewrt);
573 eweps = _mm_frcz_pd(ewrt);
575 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
577 twoeweps = _mm_add_pd(eweps,eweps);
578 ewitab = _mm_slli_epi32(ewitab,2);
579 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
580 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
581 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
582 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
583 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
584 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
585 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
586 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
587 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_sub_pd(rinv22,sh_ewald),velec));
588 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
590 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
592 /* Update potential sum for this i atom from the interaction with this j atom. */
593 velec = _mm_and_pd(velec,cutoff_mask);
594 velecsum = _mm_add_pd(velecsum,velec);
598 fscal = _mm_and_pd(fscal,cutoff_mask);
600 /* Update vectorial force */
601 fix2 = _mm_macc_pd(dx22,fscal,fix2);
602 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
603 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
605 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
606 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
607 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
611 /**************************
612 * CALCULATE INTERACTIONS *
613 **************************/
615 if (gmx_mm_any_lt(rsq23,rcutoff2))
618 r23 = _mm_mul_pd(rsq23,rinv23);
620 /* EWALD ELECTROSTATICS */
622 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
623 ewrt = _mm_mul_pd(r23,ewtabscale);
624 ewitab = _mm_cvttpd_epi32(ewrt);
626 eweps = _mm_frcz_pd(ewrt);
628 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
630 twoeweps = _mm_add_pd(eweps,eweps);
631 ewitab = _mm_slli_epi32(ewitab,2);
632 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
633 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
634 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
635 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
636 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
637 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
638 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
639 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
640 velec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_sub_pd(rinv23,sh_ewald),velec));
641 felec = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
643 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
645 /* Update potential sum for this i atom from the interaction with this j atom. */
646 velec = _mm_and_pd(velec,cutoff_mask);
647 velecsum = _mm_add_pd(velecsum,velec);
651 fscal = _mm_and_pd(fscal,cutoff_mask);
653 /* Update vectorial force */
654 fix2 = _mm_macc_pd(dx23,fscal,fix2);
655 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
656 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
658 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
659 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
660 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
664 /**************************
665 * CALCULATE INTERACTIONS *
666 **************************/
668 if (gmx_mm_any_lt(rsq31,rcutoff2))
671 r31 = _mm_mul_pd(rsq31,rinv31);
673 /* EWALD ELECTROSTATICS */
675 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
676 ewrt = _mm_mul_pd(r31,ewtabscale);
677 ewitab = _mm_cvttpd_epi32(ewrt);
679 eweps = _mm_frcz_pd(ewrt);
681 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
683 twoeweps = _mm_add_pd(eweps,eweps);
684 ewitab = _mm_slli_epi32(ewitab,2);
685 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
686 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
687 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
688 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
689 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
690 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
691 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
692 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
693 velec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_sub_pd(rinv31,sh_ewald),velec));
694 felec = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
696 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
698 /* Update potential sum for this i atom from the interaction with this j atom. */
699 velec = _mm_and_pd(velec,cutoff_mask);
700 velecsum = _mm_add_pd(velecsum,velec);
704 fscal = _mm_and_pd(fscal,cutoff_mask);
706 /* Update vectorial force */
707 fix3 = _mm_macc_pd(dx31,fscal,fix3);
708 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
709 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
711 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
712 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
713 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
717 /**************************
718 * CALCULATE INTERACTIONS *
719 **************************/
721 if (gmx_mm_any_lt(rsq32,rcutoff2))
724 r32 = _mm_mul_pd(rsq32,rinv32);
726 /* EWALD ELECTROSTATICS */
728 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
729 ewrt = _mm_mul_pd(r32,ewtabscale);
730 ewitab = _mm_cvttpd_epi32(ewrt);
732 eweps = _mm_frcz_pd(ewrt);
734 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
736 twoeweps = _mm_add_pd(eweps,eweps);
737 ewitab = _mm_slli_epi32(ewitab,2);
738 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
739 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
740 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
741 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
742 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
743 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
744 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
745 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
746 velec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_sub_pd(rinv32,sh_ewald),velec));
747 felec = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
749 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
751 /* Update potential sum for this i atom from the interaction with this j atom. */
752 velec = _mm_and_pd(velec,cutoff_mask);
753 velecsum = _mm_add_pd(velecsum,velec);
757 fscal = _mm_and_pd(fscal,cutoff_mask);
759 /* Update vectorial force */
760 fix3 = _mm_macc_pd(dx32,fscal,fix3);
761 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
762 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
764 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
765 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
766 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
770 /**************************
771 * CALCULATE INTERACTIONS *
772 **************************/
774 if (gmx_mm_any_lt(rsq33,rcutoff2))
777 r33 = _mm_mul_pd(rsq33,rinv33);
779 /* EWALD ELECTROSTATICS */
781 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
782 ewrt = _mm_mul_pd(r33,ewtabscale);
783 ewitab = _mm_cvttpd_epi32(ewrt);
785 eweps = _mm_frcz_pd(ewrt);
787 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
789 twoeweps = _mm_add_pd(eweps,eweps);
790 ewitab = _mm_slli_epi32(ewitab,2);
791 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
792 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
793 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
794 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
795 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
796 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
797 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
798 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
799 velec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_sub_pd(rinv33,sh_ewald),velec));
800 felec = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
802 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
804 /* Update potential sum for this i atom from the interaction with this j atom. */
805 velec = _mm_and_pd(velec,cutoff_mask);
806 velecsum = _mm_add_pd(velecsum,velec);
810 fscal = _mm_and_pd(fscal,cutoff_mask);
812 /* Update vectorial force */
813 fix3 = _mm_macc_pd(dx33,fscal,fix3);
814 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
815 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
817 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
818 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
819 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
823 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);
825 /* Inner loop uses 488 flops */
832 j_coord_offsetA = DIM*jnrA;
834 /* load j atom coordinates */
835 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
836 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
837 &jy2,&jz2,&jx3,&jy3,&jz3);
839 /* Calculate displacement vector */
840 dx00 = _mm_sub_pd(ix0,jx0);
841 dy00 = _mm_sub_pd(iy0,jy0);
842 dz00 = _mm_sub_pd(iz0,jz0);
843 dx11 = _mm_sub_pd(ix1,jx1);
844 dy11 = _mm_sub_pd(iy1,jy1);
845 dz11 = _mm_sub_pd(iz1,jz1);
846 dx12 = _mm_sub_pd(ix1,jx2);
847 dy12 = _mm_sub_pd(iy1,jy2);
848 dz12 = _mm_sub_pd(iz1,jz2);
849 dx13 = _mm_sub_pd(ix1,jx3);
850 dy13 = _mm_sub_pd(iy1,jy3);
851 dz13 = _mm_sub_pd(iz1,jz3);
852 dx21 = _mm_sub_pd(ix2,jx1);
853 dy21 = _mm_sub_pd(iy2,jy1);
854 dz21 = _mm_sub_pd(iz2,jz1);
855 dx22 = _mm_sub_pd(ix2,jx2);
856 dy22 = _mm_sub_pd(iy2,jy2);
857 dz22 = _mm_sub_pd(iz2,jz2);
858 dx23 = _mm_sub_pd(ix2,jx3);
859 dy23 = _mm_sub_pd(iy2,jy3);
860 dz23 = _mm_sub_pd(iz2,jz3);
861 dx31 = _mm_sub_pd(ix3,jx1);
862 dy31 = _mm_sub_pd(iy3,jy1);
863 dz31 = _mm_sub_pd(iz3,jz1);
864 dx32 = _mm_sub_pd(ix3,jx2);
865 dy32 = _mm_sub_pd(iy3,jy2);
866 dz32 = _mm_sub_pd(iz3,jz2);
867 dx33 = _mm_sub_pd(ix3,jx3);
868 dy33 = _mm_sub_pd(iy3,jy3);
869 dz33 = _mm_sub_pd(iz3,jz3);
871 /* Calculate squared distance and things based on it */
872 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
873 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
874 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
875 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
876 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
877 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
878 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
879 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
880 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
881 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
883 rinv11 = avx128fma_invsqrt_d(rsq11);
884 rinv12 = avx128fma_invsqrt_d(rsq12);
885 rinv13 = avx128fma_invsqrt_d(rsq13);
886 rinv21 = avx128fma_invsqrt_d(rsq21);
887 rinv22 = avx128fma_invsqrt_d(rsq22);
888 rinv23 = avx128fma_invsqrt_d(rsq23);
889 rinv31 = avx128fma_invsqrt_d(rsq31);
890 rinv32 = avx128fma_invsqrt_d(rsq32);
891 rinv33 = avx128fma_invsqrt_d(rsq33);
893 rinvsq00 = avx128fma_inv_d(rsq00);
894 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
895 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
896 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
897 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
898 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
899 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
900 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
901 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
902 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
904 fjx0 = _mm_setzero_pd();
905 fjy0 = _mm_setzero_pd();
906 fjz0 = _mm_setzero_pd();
907 fjx1 = _mm_setzero_pd();
908 fjy1 = _mm_setzero_pd();
909 fjz1 = _mm_setzero_pd();
910 fjx2 = _mm_setzero_pd();
911 fjy2 = _mm_setzero_pd();
912 fjz2 = _mm_setzero_pd();
913 fjx3 = _mm_setzero_pd();
914 fjy3 = _mm_setzero_pd();
915 fjz3 = _mm_setzero_pd();
917 /**************************
918 * CALCULATE INTERACTIONS *
919 **************************/
921 if (gmx_mm_any_lt(rsq00,rcutoff2))
924 /* LENNARD-JONES DISPERSION/REPULSION */
926 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
927 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
928 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
929 vvdw = _mm_msub_pd(_mm_nmacc_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
930 _mm_mul_pd(_mm_nmacc_pd( c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
931 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
933 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
935 /* Update potential sum for this i atom from the interaction with this j atom. */
936 vvdw = _mm_and_pd(vvdw,cutoff_mask);
937 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
938 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
942 fscal = _mm_and_pd(fscal,cutoff_mask);
944 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
946 /* Update vectorial force */
947 fix0 = _mm_macc_pd(dx00,fscal,fix0);
948 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
949 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
951 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
952 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
953 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
957 /**************************
958 * CALCULATE INTERACTIONS *
959 **************************/
961 if (gmx_mm_any_lt(rsq11,rcutoff2))
964 r11 = _mm_mul_pd(rsq11,rinv11);
966 /* EWALD ELECTROSTATICS */
968 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
969 ewrt = _mm_mul_pd(r11,ewtabscale);
970 ewitab = _mm_cvttpd_epi32(ewrt);
972 eweps = _mm_frcz_pd(ewrt);
974 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
976 twoeweps = _mm_add_pd(eweps,eweps);
977 ewitab = _mm_slli_epi32(ewitab,2);
978 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
979 ewtabD = _mm_setzero_pd();
980 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
981 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
982 ewtabFn = _mm_setzero_pd();
983 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
984 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
985 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
986 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_sub_pd(rinv11,sh_ewald),velec));
987 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
989 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
991 /* Update potential sum for this i atom from the interaction with this j atom. */
992 velec = _mm_and_pd(velec,cutoff_mask);
993 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
994 velecsum = _mm_add_pd(velecsum,velec);
998 fscal = _mm_and_pd(fscal,cutoff_mask);
1000 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1002 /* Update vectorial force */
1003 fix1 = _mm_macc_pd(dx11,fscal,fix1);
1004 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
1005 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
1007 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
1008 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
1009 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
1013 /**************************
1014 * CALCULATE INTERACTIONS *
1015 **************************/
1017 if (gmx_mm_any_lt(rsq12,rcutoff2))
1020 r12 = _mm_mul_pd(rsq12,rinv12);
1022 /* EWALD ELECTROSTATICS */
1024 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1025 ewrt = _mm_mul_pd(r12,ewtabscale);
1026 ewitab = _mm_cvttpd_epi32(ewrt);
1028 eweps = _mm_frcz_pd(ewrt);
1030 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1032 twoeweps = _mm_add_pd(eweps,eweps);
1033 ewitab = _mm_slli_epi32(ewitab,2);
1034 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1035 ewtabD = _mm_setzero_pd();
1036 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1037 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
1038 ewtabFn = _mm_setzero_pd();
1039 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1040 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
1041 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
1042 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_sub_pd(rinv12,sh_ewald),velec));
1043 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
1045 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
1047 /* Update potential sum for this i atom from the interaction with this j atom. */
1048 velec = _mm_and_pd(velec,cutoff_mask);
1049 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1050 velecsum = _mm_add_pd(velecsum,velec);
1054 fscal = _mm_and_pd(fscal,cutoff_mask);
1056 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1058 /* Update vectorial force */
1059 fix1 = _mm_macc_pd(dx12,fscal,fix1);
1060 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
1061 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
1063 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
1064 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
1065 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
1069 /**************************
1070 * CALCULATE INTERACTIONS *
1071 **************************/
1073 if (gmx_mm_any_lt(rsq13,rcutoff2))
1076 r13 = _mm_mul_pd(rsq13,rinv13);
1078 /* EWALD ELECTROSTATICS */
1080 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1081 ewrt = _mm_mul_pd(r13,ewtabscale);
1082 ewitab = _mm_cvttpd_epi32(ewrt);
1084 eweps = _mm_frcz_pd(ewrt);
1086 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1088 twoeweps = _mm_add_pd(eweps,eweps);
1089 ewitab = _mm_slli_epi32(ewitab,2);
1090 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1091 ewtabD = _mm_setzero_pd();
1092 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1093 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
1094 ewtabFn = _mm_setzero_pd();
1095 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1096 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
1097 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
1098 velec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_sub_pd(rinv13,sh_ewald),velec));
1099 felec = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
1101 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
1103 /* Update potential sum for this i atom from the interaction with this j atom. */
1104 velec = _mm_and_pd(velec,cutoff_mask);
1105 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1106 velecsum = _mm_add_pd(velecsum,velec);
1110 fscal = _mm_and_pd(fscal,cutoff_mask);
1112 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1114 /* Update vectorial force */
1115 fix1 = _mm_macc_pd(dx13,fscal,fix1);
1116 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
1117 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
1119 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
1120 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
1121 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
1125 /**************************
1126 * CALCULATE INTERACTIONS *
1127 **************************/
1129 if (gmx_mm_any_lt(rsq21,rcutoff2))
1132 r21 = _mm_mul_pd(rsq21,rinv21);
1134 /* EWALD ELECTROSTATICS */
1136 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1137 ewrt = _mm_mul_pd(r21,ewtabscale);
1138 ewitab = _mm_cvttpd_epi32(ewrt);
1140 eweps = _mm_frcz_pd(ewrt);
1142 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1144 twoeweps = _mm_add_pd(eweps,eweps);
1145 ewitab = _mm_slli_epi32(ewitab,2);
1146 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1147 ewtabD = _mm_setzero_pd();
1148 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1149 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
1150 ewtabFn = _mm_setzero_pd();
1151 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1152 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
1153 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
1154 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_sub_pd(rinv21,sh_ewald),velec));
1155 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
1157 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
1159 /* Update potential sum for this i atom from the interaction with this j atom. */
1160 velec = _mm_and_pd(velec,cutoff_mask);
1161 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1162 velecsum = _mm_add_pd(velecsum,velec);
1166 fscal = _mm_and_pd(fscal,cutoff_mask);
1168 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1170 /* Update vectorial force */
1171 fix2 = _mm_macc_pd(dx21,fscal,fix2);
1172 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
1173 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
1175 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
1176 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
1177 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
1181 /**************************
1182 * CALCULATE INTERACTIONS *
1183 **************************/
1185 if (gmx_mm_any_lt(rsq22,rcutoff2))
1188 r22 = _mm_mul_pd(rsq22,rinv22);
1190 /* EWALD ELECTROSTATICS */
1192 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1193 ewrt = _mm_mul_pd(r22,ewtabscale);
1194 ewitab = _mm_cvttpd_epi32(ewrt);
1196 eweps = _mm_frcz_pd(ewrt);
1198 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1200 twoeweps = _mm_add_pd(eweps,eweps);
1201 ewitab = _mm_slli_epi32(ewitab,2);
1202 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1203 ewtabD = _mm_setzero_pd();
1204 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1205 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
1206 ewtabFn = _mm_setzero_pd();
1207 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1208 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
1209 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
1210 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_sub_pd(rinv22,sh_ewald),velec));
1211 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
1213 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1215 /* Update potential sum for this i atom from the interaction with this j atom. */
1216 velec = _mm_and_pd(velec,cutoff_mask);
1217 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1218 velecsum = _mm_add_pd(velecsum,velec);
1222 fscal = _mm_and_pd(fscal,cutoff_mask);
1224 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1226 /* Update vectorial force */
1227 fix2 = _mm_macc_pd(dx22,fscal,fix2);
1228 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
1229 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
1231 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
1232 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
1233 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
1237 /**************************
1238 * CALCULATE INTERACTIONS *
1239 **************************/
1241 if (gmx_mm_any_lt(rsq23,rcutoff2))
1244 r23 = _mm_mul_pd(rsq23,rinv23);
1246 /* EWALD ELECTROSTATICS */
1248 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1249 ewrt = _mm_mul_pd(r23,ewtabscale);
1250 ewitab = _mm_cvttpd_epi32(ewrt);
1252 eweps = _mm_frcz_pd(ewrt);
1254 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1256 twoeweps = _mm_add_pd(eweps,eweps);
1257 ewitab = _mm_slli_epi32(ewitab,2);
1258 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1259 ewtabD = _mm_setzero_pd();
1260 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1261 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
1262 ewtabFn = _mm_setzero_pd();
1263 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1264 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
1265 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
1266 velec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_sub_pd(rinv23,sh_ewald),velec));
1267 felec = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
1269 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
1271 /* Update potential sum for this i atom from the interaction with this j atom. */
1272 velec = _mm_and_pd(velec,cutoff_mask);
1273 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1274 velecsum = _mm_add_pd(velecsum,velec);
1278 fscal = _mm_and_pd(fscal,cutoff_mask);
1280 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1282 /* Update vectorial force */
1283 fix2 = _mm_macc_pd(dx23,fscal,fix2);
1284 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
1285 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
1287 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
1288 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
1289 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
1293 /**************************
1294 * CALCULATE INTERACTIONS *
1295 **************************/
1297 if (gmx_mm_any_lt(rsq31,rcutoff2))
1300 r31 = _mm_mul_pd(rsq31,rinv31);
1302 /* EWALD ELECTROSTATICS */
1304 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1305 ewrt = _mm_mul_pd(r31,ewtabscale);
1306 ewitab = _mm_cvttpd_epi32(ewrt);
1308 eweps = _mm_frcz_pd(ewrt);
1310 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1312 twoeweps = _mm_add_pd(eweps,eweps);
1313 ewitab = _mm_slli_epi32(ewitab,2);
1314 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1315 ewtabD = _mm_setzero_pd();
1316 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1317 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
1318 ewtabFn = _mm_setzero_pd();
1319 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1320 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
1321 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
1322 velec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_sub_pd(rinv31,sh_ewald),velec));
1323 felec = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
1325 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
1327 /* Update potential sum for this i atom from the interaction with this j atom. */
1328 velec = _mm_and_pd(velec,cutoff_mask);
1329 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1330 velecsum = _mm_add_pd(velecsum,velec);
1334 fscal = _mm_and_pd(fscal,cutoff_mask);
1336 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1338 /* Update vectorial force */
1339 fix3 = _mm_macc_pd(dx31,fscal,fix3);
1340 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
1341 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
1343 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
1344 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
1345 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
1349 /**************************
1350 * CALCULATE INTERACTIONS *
1351 **************************/
1353 if (gmx_mm_any_lt(rsq32,rcutoff2))
1356 r32 = _mm_mul_pd(rsq32,rinv32);
1358 /* EWALD ELECTROSTATICS */
1360 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1361 ewrt = _mm_mul_pd(r32,ewtabscale);
1362 ewitab = _mm_cvttpd_epi32(ewrt);
1364 eweps = _mm_frcz_pd(ewrt);
1366 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1368 twoeweps = _mm_add_pd(eweps,eweps);
1369 ewitab = _mm_slli_epi32(ewitab,2);
1370 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1371 ewtabD = _mm_setzero_pd();
1372 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1373 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
1374 ewtabFn = _mm_setzero_pd();
1375 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1376 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
1377 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
1378 velec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_sub_pd(rinv32,sh_ewald),velec));
1379 felec = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
1381 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
1383 /* Update potential sum for this i atom from the interaction with this j atom. */
1384 velec = _mm_and_pd(velec,cutoff_mask);
1385 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1386 velecsum = _mm_add_pd(velecsum,velec);
1390 fscal = _mm_and_pd(fscal,cutoff_mask);
1392 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1394 /* Update vectorial force */
1395 fix3 = _mm_macc_pd(dx32,fscal,fix3);
1396 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
1397 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
1399 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
1400 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
1401 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
1405 /**************************
1406 * CALCULATE INTERACTIONS *
1407 **************************/
1409 if (gmx_mm_any_lt(rsq33,rcutoff2))
1412 r33 = _mm_mul_pd(rsq33,rinv33);
1414 /* EWALD ELECTROSTATICS */
1416 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1417 ewrt = _mm_mul_pd(r33,ewtabscale);
1418 ewitab = _mm_cvttpd_epi32(ewrt);
1420 eweps = _mm_frcz_pd(ewrt);
1422 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1424 twoeweps = _mm_add_pd(eweps,eweps);
1425 ewitab = _mm_slli_epi32(ewitab,2);
1426 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1427 ewtabD = _mm_setzero_pd();
1428 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1429 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
1430 ewtabFn = _mm_setzero_pd();
1431 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1432 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
1433 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
1434 velec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_sub_pd(rinv33,sh_ewald),velec));
1435 felec = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
1437 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
1439 /* Update potential sum for this i atom from the interaction with this j atom. */
1440 velec = _mm_and_pd(velec,cutoff_mask);
1441 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1442 velecsum = _mm_add_pd(velecsum,velec);
1446 fscal = _mm_and_pd(fscal,cutoff_mask);
1448 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1450 /* Update vectorial force */
1451 fix3 = _mm_macc_pd(dx33,fscal,fix3);
1452 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
1453 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
1455 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
1456 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
1457 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
1461 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1463 /* Inner loop uses 488 flops */
1466 /* End of innermost loop */
1468 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1469 f+i_coord_offset,fshift+i_shift_offset);
1472 /* Update potential energies */
1473 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1474 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1476 /* Increment number of inner iterations */
1477 inneriter += j_index_end - j_index_start;
1479 /* Outer loop uses 26 flops */
1482 /* Increment number of outer iterations */
1485 /* Update outer/inner flops */
1487 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*488);
1490 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJSh_GeomW4W4_F_avx_128_fma_double
1491 * Electrostatics interaction: Ewald
1492 * VdW interaction: LennardJones
1493 * Geometry: Water4-Water4
1494 * Calculate force/pot: Force
1497 nb_kernel_ElecEwSh_VdwLJSh_GeomW4W4_F_avx_128_fma_double
1498 (t_nblist * gmx_restrict nlist,
1499 rvec * gmx_restrict xx,
1500 rvec * gmx_restrict ff,
1501 struct t_forcerec * gmx_restrict fr,
1502 t_mdatoms * gmx_restrict mdatoms,
1503 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1504 t_nrnb * gmx_restrict nrnb)
1506 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1507 * just 0 for non-waters.
1508 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1509 * jnr indices corresponding to data put in the four positions in the SIMD register.
1511 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1512 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1514 int j_coord_offsetA,j_coord_offsetB;
1515 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1516 real rcutoff_scalar;
1517 real *shiftvec,*fshift,*x,*f;
1518 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1520 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1522 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1524 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1526 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1527 int vdwjidx0A,vdwjidx0B;
1528 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1529 int vdwjidx1A,vdwjidx1B;
1530 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1531 int vdwjidx2A,vdwjidx2B;
1532 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1533 int vdwjidx3A,vdwjidx3B;
1534 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1535 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1536 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1537 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1538 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1539 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1540 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1541 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1542 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1543 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1544 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1545 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
1548 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1551 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
1552 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
1554 __m128d ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1556 __m128d dummy_mask,cutoff_mask;
1557 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1558 __m128d one = _mm_set1_pd(1.0);
1559 __m128d two = _mm_set1_pd(2.0);
1565 jindex = nlist->jindex;
1567 shiftidx = nlist->shift;
1569 shiftvec = fr->shift_vec[0];
1570 fshift = fr->fshift[0];
1571 facel = _mm_set1_pd(fr->ic->epsfac);
1572 charge = mdatoms->chargeA;
1573 nvdwtype = fr->ntype;
1574 vdwparam = fr->nbfp;
1575 vdwtype = mdatoms->typeA;
1577 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
1578 ewtab = fr->ic->tabq_coul_F;
1579 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
1580 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
1582 /* Setup water-specific parameters */
1583 inr = nlist->iinr[0];
1584 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1585 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1586 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
1587 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1589 jq1 = _mm_set1_pd(charge[inr+1]);
1590 jq2 = _mm_set1_pd(charge[inr+2]);
1591 jq3 = _mm_set1_pd(charge[inr+3]);
1592 vdwjidx0A = 2*vdwtype[inr+0];
1593 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1594 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1595 qq11 = _mm_mul_pd(iq1,jq1);
1596 qq12 = _mm_mul_pd(iq1,jq2);
1597 qq13 = _mm_mul_pd(iq1,jq3);
1598 qq21 = _mm_mul_pd(iq2,jq1);
1599 qq22 = _mm_mul_pd(iq2,jq2);
1600 qq23 = _mm_mul_pd(iq2,jq3);
1601 qq31 = _mm_mul_pd(iq3,jq1);
1602 qq32 = _mm_mul_pd(iq3,jq2);
1603 qq33 = _mm_mul_pd(iq3,jq3);
1605 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1606 rcutoff_scalar = fr->ic->rcoulomb;
1607 rcutoff = _mm_set1_pd(rcutoff_scalar);
1608 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
1610 sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
1611 rvdw = _mm_set1_pd(fr->ic->rvdw);
1613 /* Avoid stupid compiler warnings */
1615 j_coord_offsetA = 0;
1616 j_coord_offsetB = 0;
1621 /* Start outer loop over neighborlists */
1622 for(iidx=0; iidx<nri; iidx++)
1624 /* Load shift vector for this list */
1625 i_shift_offset = DIM*shiftidx[iidx];
1627 /* Load limits for loop over neighbors */
1628 j_index_start = jindex[iidx];
1629 j_index_end = jindex[iidx+1];
1631 /* Get outer coordinate index */
1633 i_coord_offset = DIM*inr;
1635 /* Load i particle coords and add shift vector */
1636 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1637 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1639 fix0 = _mm_setzero_pd();
1640 fiy0 = _mm_setzero_pd();
1641 fiz0 = _mm_setzero_pd();
1642 fix1 = _mm_setzero_pd();
1643 fiy1 = _mm_setzero_pd();
1644 fiz1 = _mm_setzero_pd();
1645 fix2 = _mm_setzero_pd();
1646 fiy2 = _mm_setzero_pd();
1647 fiz2 = _mm_setzero_pd();
1648 fix3 = _mm_setzero_pd();
1649 fiy3 = _mm_setzero_pd();
1650 fiz3 = _mm_setzero_pd();
1652 /* Start inner kernel loop */
1653 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1656 /* Get j neighbor index, and coordinate index */
1658 jnrB = jjnr[jidx+1];
1659 j_coord_offsetA = DIM*jnrA;
1660 j_coord_offsetB = DIM*jnrB;
1662 /* load j atom coordinates */
1663 gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1664 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1665 &jy2,&jz2,&jx3,&jy3,&jz3);
1667 /* Calculate displacement vector */
1668 dx00 = _mm_sub_pd(ix0,jx0);
1669 dy00 = _mm_sub_pd(iy0,jy0);
1670 dz00 = _mm_sub_pd(iz0,jz0);
1671 dx11 = _mm_sub_pd(ix1,jx1);
1672 dy11 = _mm_sub_pd(iy1,jy1);
1673 dz11 = _mm_sub_pd(iz1,jz1);
1674 dx12 = _mm_sub_pd(ix1,jx2);
1675 dy12 = _mm_sub_pd(iy1,jy2);
1676 dz12 = _mm_sub_pd(iz1,jz2);
1677 dx13 = _mm_sub_pd(ix1,jx3);
1678 dy13 = _mm_sub_pd(iy1,jy3);
1679 dz13 = _mm_sub_pd(iz1,jz3);
1680 dx21 = _mm_sub_pd(ix2,jx1);
1681 dy21 = _mm_sub_pd(iy2,jy1);
1682 dz21 = _mm_sub_pd(iz2,jz1);
1683 dx22 = _mm_sub_pd(ix2,jx2);
1684 dy22 = _mm_sub_pd(iy2,jy2);
1685 dz22 = _mm_sub_pd(iz2,jz2);
1686 dx23 = _mm_sub_pd(ix2,jx3);
1687 dy23 = _mm_sub_pd(iy2,jy3);
1688 dz23 = _mm_sub_pd(iz2,jz3);
1689 dx31 = _mm_sub_pd(ix3,jx1);
1690 dy31 = _mm_sub_pd(iy3,jy1);
1691 dz31 = _mm_sub_pd(iz3,jz1);
1692 dx32 = _mm_sub_pd(ix3,jx2);
1693 dy32 = _mm_sub_pd(iy3,jy2);
1694 dz32 = _mm_sub_pd(iz3,jz2);
1695 dx33 = _mm_sub_pd(ix3,jx3);
1696 dy33 = _mm_sub_pd(iy3,jy3);
1697 dz33 = _mm_sub_pd(iz3,jz3);
1699 /* Calculate squared distance and things based on it */
1700 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1701 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1702 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1703 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1704 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1705 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1706 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1707 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1708 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1709 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1711 rinv11 = avx128fma_invsqrt_d(rsq11);
1712 rinv12 = avx128fma_invsqrt_d(rsq12);
1713 rinv13 = avx128fma_invsqrt_d(rsq13);
1714 rinv21 = avx128fma_invsqrt_d(rsq21);
1715 rinv22 = avx128fma_invsqrt_d(rsq22);
1716 rinv23 = avx128fma_invsqrt_d(rsq23);
1717 rinv31 = avx128fma_invsqrt_d(rsq31);
1718 rinv32 = avx128fma_invsqrt_d(rsq32);
1719 rinv33 = avx128fma_invsqrt_d(rsq33);
1721 rinvsq00 = avx128fma_inv_d(rsq00);
1722 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1723 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1724 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1725 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1726 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1727 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1728 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1729 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1730 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1732 fjx0 = _mm_setzero_pd();
1733 fjy0 = _mm_setzero_pd();
1734 fjz0 = _mm_setzero_pd();
1735 fjx1 = _mm_setzero_pd();
1736 fjy1 = _mm_setzero_pd();
1737 fjz1 = _mm_setzero_pd();
1738 fjx2 = _mm_setzero_pd();
1739 fjy2 = _mm_setzero_pd();
1740 fjz2 = _mm_setzero_pd();
1741 fjx3 = _mm_setzero_pd();
1742 fjy3 = _mm_setzero_pd();
1743 fjz3 = _mm_setzero_pd();
1745 /**************************
1746 * CALCULATE INTERACTIONS *
1747 **************************/
1749 if (gmx_mm_any_lt(rsq00,rcutoff2))
1752 /* LENNARD-JONES DISPERSION/REPULSION */
1754 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1755 fvdw = _mm_mul_pd(_mm_msub_pd(c12_00,rinvsix,c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1757 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1761 fscal = _mm_and_pd(fscal,cutoff_mask);
1763 /* Update vectorial force */
1764 fix0 = _mm_macc_pd(dx00,fscal,fix0);
1765 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
1766 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
1768 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
1769 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
1770 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
1774 /**************************
1775 * CALCULATE INTERACTIONS *
1776 **************************/
1778 if (gmx_mm_any_lt(rsq11,rcutoff2))
1781 r11 = _mm_mul_pd(rsq11,rinv11);
1783 /* EWALD ELECTROSTATICS */
1785 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1786 ewrt = _mm_mul_pd(r11,ewtabscale);
1787 ewitab = _mm_cvttpd_epi32(ewrt);
1789 eweps = _mm_frcz_pd(ewrt);
1791 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1793 twoeweps = _mm_add_pd(eweps,eweps);
1794 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
1796 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1797 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
1799 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
1803 fscal = _mm_and_pd(fscal,cutoff_mask);
1805 /* Update vectorial force */
1806 fix1 = _mm_macc_pd(dx11,fscal,fix1);
1807 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
1808 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
1810 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
1811 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
1812 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
1816 /**************************
1817 * CALCULATE INTERACTIONS *
1818 **************************/
1820 if (gmx_mm_any_lt(rsq12,rcutoff2))
1823 r12 = _mm_mul_pd(rsq12,rinv12);
1825 /* EWALD ELECTROSTATICS */
1827 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1828 ewrt = _mm_mul_pd(r12,ewtabscale);
1829 ewitab = _mm_cvttpd_epi32(ewrt);
1831 eweps = _mm_frcz_pd(ewrt);
1833 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1835 twoeweps = _mm_add_pd(eweps,eweps);
1836 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
1838 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1839 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
1841 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
1845 fscal = _mm_and_pd(fscal,cutoff_mask);
1847 /* Update vectorial force */
1848 fix1 = _mm_macc_pd(dx12,fscal,fix1);
1849 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
1850 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
1852 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
1853 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
1854 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
1858 /**************************
1859 * CALCULATE INTERACTIONS *
1860 **************************/
1862 if (gmx_mm_any_lt(rsq13,rcutoff2))
1865 r13 = _mm_mul_pd(rsq13,rinv13);
1867 /* EWALD ELECTROSTATICS */
1869 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1870 ewrt = _mm_mul_pd(r13,ewtabscale);
1871 ewitab = _mm_cvttpd_epi32(ewrt);
1873 eweps = _mm_frcz_pd(ewrt);
1875 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1877 twoeweps = _mm_add_pd(eweps,eweps);
1878 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
1880 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1881 felec = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
1883 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
1887 fscal = _mm_and_pd(fscal,cutoff_mask);
1889 /* Update vectorial force */
1890 fix1 = _mm_macc_pd(dx13,fscal,fix1);
1891 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
1892 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
1894 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
1895 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
1896 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
1900 /**************************
1901 * CALCULATE INTERACTIONS *
1902 **************************/
1904 if (gmx_mm_any_lt(rsq21,rcutoff2))
1907 r21 = _mm_mul_pd(rsq21,rinv21);
1909 /* EWALD ELECTROSTATICS */
1911 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1912 ewrt = _mm_mul_pd(r21,ewtabscale);
1913 ewitab = _mm_cvttpd_epi32(ewrt);
1915 eweps = _mm_frcz_pd(ewrt);
1917 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1919 twoeweps = _mm_add_pd(eweps,eweps);
1920 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
1922 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1923 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
1925 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
1929 fscal = _mm_and_pd(fscal,cutoff_mask);
1931 /* Update vectorial force */
1932 fix2 = _mm_macc_pd(dx21,fscal,fix2);
1933 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
1934 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
1936 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
1937 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
1938 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
1942 /**************************
1943 * CALCULATE INTERACTIONS *
1944 **************************/
1946 if (gmx_mm_any_lt(rsq22,rcutoff2))
1949 r22 = _mm_mul_pd(rsq22,rinv22);
1951 /* EWALD ELECTROSTATICS */
1953 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1954 ewrt = _mm_mul_pd(r22,ewtabscale);
1955 ewitab = _mm_cvttpd_epi32(ewrt);
1957 eweps = _mm_frcz_pd(ewrt);
1959 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1961 twoeweps = _mm_add_pd(eweps,eweps);
1962 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
1964 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1965 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
1967 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1971 fscal = _mm_and_pd(fscal,cutoff_mask);
1973 /* Update vectorial force */
1974 fix2 = _mm_macc_pd(dx22,fscal,fix2);
1975 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
1976 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
1978 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
1979 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
1980 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
1984 /**************************
1985 * CALCULATE INTERACTIONS *
1986 **************************/
1988 if (gmx_mm_any_lt(rsq23,rcutoff2))
1991 r23 = _mm_mul_pd(rsq23,rinv23);
1993 /* EWALD ELECTROSTATICS */
1995 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1996 ewrt = _mm_mul_pd(r23,ewtabscale);
1997 ewitab = _mm_cvttpd_epi32(ewrt);
1999 eweps = _mm_frcz_pd(ewrt);
2001 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2003 twoeweps = _mm_add_pd(eweps,eweps);
2004 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
2006 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2007 felec = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
2009 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
2013 fscal = _mm_and_pd(fscal,cutoff_mask);
2015 /* Update vectorial force */
2016 fix2 = _mm_macc_pd(dx23,fscal,fix2);
2017 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
2018 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
2020 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
2021 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
2022 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
2026 /**************************
2027 * CALCULATE INTERACTIONS *
2028 **************************/
2030 if (gmx_mm_any_lt(rsq31,rcutoff2))
2033 r31 = _mm_mul_pd(rsq31,rinv31);
2035 /* EWALD ELECTROSTATICS */
2037 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2038 ewrt = _mm_mul_pd(r31,ewtabscale);
2039 ewitab = _mm_cvttpd_epi32(ewrt);
2041 eweps = _mm_frcz_pd(ewrt);
2043 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2045 twoeweps = _mm_add_pd(eweps,eweps);
2046 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
2048 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2049 felec = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
2051 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
2055 fscal = _mm_and_pd(fscal,cutoff_mask);
2057 /* Update vectorial force */
2058 fix3 = _mm_macc_pd(dx31,fscal,fix3);
2059 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
2060 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
2062 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
2063 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
2064 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
2068 /**************************
2069 * CALCULATE INTERACTIONS *
2070 **************************/
2072 if (gmx_mm_any_lt(rsq32,rcutoff2))
2075 r32 = _mm_mul_pd(rsq32,rinv32);
2077 /* EWALD ELECTROSTATICS */
2079 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2080 ewrt = _mm_mul_pd(r32,ewtabscale);
2081 ewitab = _mm_cvttpd_epi32(ewrt);
2083 eweps = _mm_frcz_pd(ewrt);
2085 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2087 twoeweps = _mm_add_pd(eweps,eweps);
2088 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
2090 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2091 felec = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
2093 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
2097 fscal = _mm_and_pd(fscal,cutoff_mask);
2099 /* Update vectorial force */
2100 fix3 = _mm_macc_pd(dx32,fscal,fix3);
2101 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
2102 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
2104 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
2105 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
2106 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
2110 /**************************
2111 * CALCULATE INTERACTIONS *
2112 **************************/
2114 if (gmx_mm_any_lt(rsq33,rcutoff2))
2117 r33 = _mm_mul_pd(rsq33,rinv33);
2119 /* EWALD ELECTROSTATICS */
2121 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2122 ewrt = _mm_mul_pd(r33,ewtabscale);
2123 ewitab = _mm_cvttpd_epi32(ewrt);
2125 eweps = _mm_frcz_pd(ewrt);
2127 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2129 twoeweps = _mm_add_pd(eweps,eweps);
2130 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
2132 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2133 felec = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
2135 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
2139 fscal = _mm_and_pd(fscal,cutoff_mask);
2141 /* Update vectorial force */
2142 fix3 = _mm_macc_pd(dx33,fscal,fix3);
2143 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
2144 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
2146 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
2147 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
2148 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
2152 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);
2154 /* Inner loop uses 414 flops */
2157 if(jidx<j_index_end)
2161 j_coord_offsetA = DIM*jnrA;
2163 /* load j atom coordinates */
2164 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
2165 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
2166 &jy2,&jz2,&jx3,&jy3,&jz3);
2168 /* Calculate displacement vector */
2169 dx00 = _mm_sub_pd(ix0,jx0);
2170 dy00 = _mm_sub_pd(iy0,jy0);
2171 dz00 = _mm_sub_pd(iz0,jz0);
2172 dx11 = _mm_sub_pd(ix1,jx1);
2173 dy11 = _mm_sub_pd(iy1,jy1);
2174 dz11 = _mm_sub_pd(iz1,jz1);
2175 dx12 = _mm_sub_pd(ix1,jx2);
2176 dy12 = _mm_sub_pd(iy1,jy2);
2177 dz12 = _mm_sub_pd(iz1,jz2);
2178 dx13 = _mm_sub_pd(ix1,jx3);
2179 dy13 = _mm_sub_pd(iy1,jy3);
2180 dz13 = _mm_sub_pd(iz1,jz3);
2181 dx21 = _mm_sub_pd(ix2,jx1);
2182 dy21 = _mm_sub_pd(iy2,jy1);
2183 dz21 = _mm_sub_pd(iz2,jz1);
2184 dx22 = _mm_sub_pd(ix2,jx2);
2185 dy22 = _mm_sub_pd(iy2,jy2);
2186 dz22 = _mm_sub_pd(iz2,jz2);
2187 dx23 = _mm_sub_pd(ix2,jx3);
2188 dy23 = _mm_sub_pd(iy2,jy3);
2189 dz23 = _mm_sub_pd(iz2,jz3);
2190 dx31 = _mm_sub_pd(ix3,jx1);
2191 dy31 = _mm_sub_pd(iy3,jy1);
2192 dz31 = _mm_sub_pd(iz3,jz1);
2193 dx32 = _mm_sub_pd(ix3,jx2);
2194 dy32 = _mm_sub_pd(iy3,jy2);
2195 dz32 = _mm_sub_pd(iz3,jz2);
2196 dx33 = _mm_sub_pd(ix3,jx3);
2197 dy33 = _mm_sub_pd(iy3,jy3);
2198 dz33 = _mm_sub_pd(iz3,jz3);
2200 /* Calculate squared distance and things based on it */
2201 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
2202 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
2203 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
2204 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
2205 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
2206 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
2207 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
2208 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
2209 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
2210 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
2212 rinv11 = avx128fma_invsqrt_d(rsq11);
2213 rinv12 = avx128fma_invsqrt_d(rsq12);
2214 rinv13 = avx128fma_invsqrt_d(rsq13);
2215 rinv21 = avx128fma_invsqrt_d(rsq21);
2216 rinv22 = avx128fma_invsqrt_d(rsq22);
2217 rinv23 = avx128fma_invsqrt_d(rsq23);
2218 rinv31 = avx128fma_invsqrt_d(rsq31);
2219 rinv32 = avx128fma_invsqrt_d(rsq32);
2220 rinv33 = avx128fma_invsqrt_d(rsq33);
2222 rinvsq00 = avx128fma_inv_d(rsq00);
2223 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
2224 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
2225 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
2226 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
2227 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
2228 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
2229 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
2230 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
2231 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
2233 fjx0 = _mm_setzero_pd();
2234 fjy0 = _mm_setzero_pd();
2235 fjz0 = _mm_setzero_pd();
2236 fjx1 = _mm_setzero_pd();
2237 fjy1 = _mm_setzero_pd();
2238 fjz1 = _mm_setzero_pd();
2239 fjx2 = _mm_setzero_pd();
2240 fjy2 = _mm_setzero_pd();
2241 fjz2 = _mm_setzero_pd();
2242 fjx3 = _mm_setzero_pd();
2243 fjy3 = _mm_setzero_pd();
2244 fjz3 = _mm_setzero_pd();
2246 /**************************
2247 * CALCULATE INTERACTIONS *
2248 **************************/
2250 if (gmx_mm_any_lt(rsq00,rcutoff2))
2253 /* LENNARD-JONES DISPERSION/REPULSION */
2255 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
2256 fvdw = _mm_mul_pd(_mm_msub_pd(c12_00,rinvsix,c6_00),_mm_mul_pd(rinvsix,rinvsq00));
2258 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
2262 fscal = _mm_and_pd(fscal,cutoff_mask);
2264 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2266 /* Update vectorial force */
2267 fix0 = _mm_macc_pd(dx00,fscal,fix0);
2268 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
2269 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
2271 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
2272 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
2273 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
2277 /**************************
2278 * CALCULATE INTERACTIONS *
2279 **************************/
2281 if (gmx_mm_any_lt(rsq11,rcutoff2))
2284 r11 = _mm_mul_pd(rsq11,rinv11);
2286 /* EWALD ELECTROSTATICS */
2288 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2289 ewrt = _mm_mul_pd(r11,ewtabscale);
2290 ewitab = _mm_cvttpd_epi32(ewrt);
2292 eweps = _mm_frcz_pd(ewrt);
2294 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2296 twoeweps = _mm_add_pd(eweps,eweps);
2297 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2298 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2299 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
2301 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
2305 fscal = _mm_and_pd(fscal,cutoff_mask);
2307 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2309 /* Update vectorial force */
2310 fix1 = _mm_macc_pd(dx11,fscal,fix1);
2311 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
2312 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
2314 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
2315 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
2316 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
2320 /**************************
2321 * CALCULATE INTERACTIONS *
2322 **************************/
2324 if (gmx_mm_any_lt(rsq12,rcutoff2))
2327 r12 = _mm_mul_pd(rsq12,rinv12);
2329 /* EWALD ELECTROSTATICS */
2331 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2332 ewrt = _mm_mul_pd(r12,ewtabscale);
2333 ewitab = _mm_cvttpd_epi32(ewrt);
2335 eweps = _mm_frcz_pd(ewrt);
2337 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2339 twoeweps = _mm_add_pd(eweps,eweps);
2340 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2341 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2342 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
2344 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
2348 fscal = _mm_and_pd(fscal,cutoff_mask);
2350 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2352 /* Update vectorial force */
2353 fix1 = _mm_macc_pd(dx12,fscal,fix1);
2354 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
2355 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
2357 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
2358 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
2359 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
2363 /**************************
2364 * CALCULATE INTERACTIONS *
2365 **************************/
2367 if (gmx_mm_any_lt(rsq13,rcutoff2))
2370 r13 = _mm_mul_pd(rsq13,rinv13);
2372 /* EWALD ELECTROSTATICS */
2374 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2375 ewrt = _mm_mul_pd(r13,ewtabscale);
2376 ewitab = _mm_cvttpd_epi32(ewrt);
2378 eweps = _mm_frcz_pd(ewrt);
2380 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2382 twoeweps = _mm_add_pd(eweps,eweps);
2383 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2384 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2385 felec = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
2387 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
2391 fscal = _mm_and_pd(fscal,cutoff_mask);
2393 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2395 /* Update vectorial force */
2396 fix1 = _mm_macc_pd(dx13,fscal,fix1);
2397 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
2398 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
2400 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
2401 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
2402 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
2406 /**************************
2407 * CALCULATE INTERACTIONS *
2408 **************************/
2410 if (gmx_mm_any_lt(rsq21,rcutoff2))
2413 r21 = _mm_mul_pd(rsq21,rinv21);
2415 /* EWALD ELECTROSTATICS */
2417 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2418 ewrt = _mm_mul_pd(r21,ewtabscale);
2419 ewitab = _mm_cvttpd_epi32(ewrt);
2421 eweps = _mm_frcz_pd(ewrt);
2423 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2425 twoeweps = _mm_add_pd(eweps,eweps);
2426 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2427 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2428 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
2430 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
2434 fscal = _mm_and_pd(fscal,cutoff_mask);
2436 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2438 /* Update vectorial force */
2439 fix2 = _mm_macc_pd(dx21,fscal,fix2);
2440 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
2441 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
2443 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
2444 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
2445 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
2449 /**************************
2450 * CALCULATE INTERACTIONS *
2451 **************************/
2453 if (gmx_mm_any_lt(rsq22,rcutoff2))
2456 r22 = _mm_mul_pd(rsq22,rinv22);
2458 /* EWALD ELECTROSTATICS */
2460 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2461 ewrt = _mm_mul_pd(r22,ewtabscale);
2462 ewitab = _mm_cvttpd_epi32(ewrt);
2464 eweps = _mm_frcz_pd(ewrt);
2466 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2468 twoeweps = _mm_add_pd(eweps,eweps);
2469 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2470 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2471 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
2473 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
2477 fscal = _mm_and_pd(fscal,cutoff_mask);
2479 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2481 /* Update vectorial force */
2482 fix2 = _mm_macc_pd(dx22,fscal,fix2);
2483 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
2484 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
2486 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
2487 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
2488 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
2492 /**************************
2493 * CALCULATE INTERACTIONS *
2494 **************************/
2496 if (gmx_mm_any_lt(rsq23,rcutoff2))
2499 r23 = _mm_mul_pd(rsq23,rinv23);
2501 /* EWALD ELECTROSTATICS */
2503 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2504 ewrt = _mm_mul_pd(r23,ewtabscale);
2505 ewitab = _mm_cvttpd_epi32(ewrt);
2507 eweps = _mm_frcz_pd(ewrt);
2509 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2511 twoeweps = _mm_add_pd(eweps,eweps);
2512 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2513 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2514 felec = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
2516 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
2520 fscal = _mm_and_pd(fscal,cutoff_mask);
2522 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2524 /* Update vectorial force */
2525 fix2 = _mm_macc_pd(dx23,fscal,fix2);
2526 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
2527 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
2529 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
2530 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
2531 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
2535 /**************************
2536 * CALCULATE INTERACTIONS *
2537 **************************/
2539 if (gmx_mm_any_lt(rsq31,rcutoff2))
2542 r31 = _mm_mul_pd(rsq31,rinv31);
2544 /* EWALD ELECTROSTATICS */
2546 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2547 ewrt = _mm_mul_pd(r31,ewtabscale);
2548 ewitab = _mm_cvttpd_epi32(ewrt);
2550 eweps = _mm_frcz_pd(ewrt);
2552 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2554 twoeweps = _mm_add_pd(eweps,eweps);
2555 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2556 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2557 felec = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
2559 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
2563 fscal = _mm_and_pd(fscal,cutoff_mask);
2565 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2567 /* Update vectorial force */
2568 fix3 = _mm_macc_pd(dx31,fscal,fix3);
2569 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
2570 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
2572 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
2573 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
2574 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
2578 /**************************
2579 * CALCULATE INTERACTIONS *
2580 **************************/
2582 if (gmx_mm_any_lt(rsq32,rcutoff2))
2585 r32 = _mm_mul_pd(rsq32,rinv32);
2587 /* EWALD ELECTROSTATICS */
2589 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2590 ewrt = _mm_mul_pd(r32,ewtabscale);
2591 ewitab = _mm_cvttpd_epi32(ewrt);
2593 eweps = _mm_frcz_pd(ewrt);
2595 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2597 twoeweps = _mm_add_pd(eweps,eweps);
2598 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2599 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2600 felec = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
2602 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
2606 fscal = _mm_and_pd(fscal,cutoff_mask);
2608 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2610 /* Update vectorial force */
2611 fix3 = _mm_macc_pd(dx32,fscal,fix3);
2612 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
2613 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
2615 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
2616 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
2617 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
2621 /**************************
2622 * CALCULATE INTERACTIONS *
2623 **************************/
2625 if (gmx_mm_any_lt(rsq33,rcutoff2))
2628 r33 = _mm_mul_pd(rsq33,rinv33);
2630 /* EWALD ELECTROSTATICS */
2632 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2633 ewrt = _mm_mul_pd(r33,ewtabscale);
2634 ewitab = _mm_cvttpd_epi32(ewrt);
2636 eweps = _mm_frcz_pd(ewrt);
2638 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2640 twoeweps = _mm_add_pd(eweps,eweps);
2641 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2642 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2643 felec = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
2645 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
2649 fscal = _mm_and_pd(fscal,cutoff_mask);
2651 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2653 /* Update vectorial force */
2654 fix3 = _mm_macc_pd(dx33,fscal,fix3);
2655 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
2656 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
2658 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
2659 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
2660 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
2664 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2666 /* Inner loop uses 414 flops */
2669 /* End of innermost loop */
2671 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2672 f+i_coord_offset,fshift+i_shift_offset);
2674 /* Increment number of inner iterations */
2675 inneriter += j_index_end - j_index_start;
2677 /* Outer loop uses 24 flops */
2680 /* Increment number of outer iterations */
2683 /* Update outer/inner flops */
2685 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*414);