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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 "types/simple.h"
49 #include "gmx_math_x86_avx_128_fma_double.h"
50 #include "kernelutil_x86_avx_128_fma_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwNone_GeomW4W4_VF_avx_128_fma_double
54 * Electrostatics interaction: Ewald
55 * VdW interaction: None
56 * Geometry: Water4-Water4
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecEwSh_VdwNone_GeomW4W4_VF_avx_128_fma_double
61 (t_nblist * gmx_restrict nlist,
62 rvec * gmx_restrict xx,
63 rvec * gmx_restrict ff,
64 t_forcerec * gmx_restrict fr,
65 t_mdatoms * gmx_restrict mdatoms,
66 nb_kernel_data_t * gmx_restrict kernel_data,
67 t_nrnb * gmx_restrict nrnb)
69 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
70 * just 0 for non-waters.
71 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
72 * jnr indices corresponding to data put in the four positions in the SIMD register.
74 int i_shift_offset,i_coord_offset,outeriter,inneriter;
75 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
77 int j_coord_offsetA,j_coord_offsetB;
78 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
80 real *shiftvec,*fshift,*x,*f;
81 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
83 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
85 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
87 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
88 int vdwjidx1A,vdwjidx1B;
89 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
90 int vdwjidx2A,vdwjidx2B;
91 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
92 int vdwjidx3A,vdwjidx3B;
93 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
94 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
95 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
96 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
97 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
98 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
99 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
100 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
101 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
102 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
103 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
106 __m128d ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
108 __m128d dummy_mask,cutoff_mask;
109 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
110 __m128d one = _mm_set1_pd(1.0);
111 __m128d two = _mm_set1_pd(2.0);
117 jindex = nlist->jindex;
119 shiftidx = nlist->shift;
121 shiftvec = fr->shift_vec[0];
122 fshift = fr->fshift[0];
123 facel = _mm_set1_pd(fr->epsfac);
124 charge = mdatoms->chargeA;
126 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
127 ewtab = fr->ic->tabq_coul_FDV0;
128 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
129 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
131 /* Setup water-specific parameters */
132 inr = nlist->iinr[0];
133 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
134 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
135 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
137 jq1 = _mm_set1_pd(charge[inr+1]);
138 jq2 = _mm_set1_pd(charge[inr+2]);
139 jq3 = _mm_set1_pd(charge[inr+3]);
140 qq11 = _mm_mul_pd(iq1,jq1);
141 qq12 = _mm_mul_pd(iq1,jq2);
142 qq13 = _mm_mul_pd(iq1,jq3);
143 qq21 = _mm_mul_pd(iq2,jq1);
144 qq22 = _mm_mul_pd(iq2,jq2);
145 qq23 = _mm_mul_pd(iq2,jq3);
146 qq31 = _mm_mul_pd(iq3,jq1);
147 qq32 = _mm_mul_pd(iq3,jq2);
148 qq33 = _mm_mul_pd(iq3,jq3);
150 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
151 rcutoff_scalar = fr->rcoulomb;
152 rcutoff = _mm_set1_pd(rcutoff_scalar);
153 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
155 /* Avoid stupid compiler warnings */
163 /* Start outer loop over neighborlists */
164 for(iidx=0; iidx<nri; iidx++)
166 /* Load shift vector for this list */
167 i_shift_offset = DIM*shiftidx[iidx];
169 /* Load limits for loop over neighbors */
170 j_index_start = jindex[iidx];
171 j_index_end = jindex[iidx+1];
173 /* Get outer coordinate index */
175 i_coord_offset = DIM*inr;
177 /* Load i particle coords and add shift vector */
178 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
179 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
181 fix1 = _mm_setzero_pd();
182 fiy1 = _mm_setzero_pd();
183 fiz1 = _mm_setzero_pd();
184 fix2 = _mm_setzero_pd();
185 fiy2 = _mm_setzero_pd();
186 fiz2 = _mm_setzero_pd();
187 fix3 = _mm_setzero_pd();
188 fiy3 = _mm_setzero_pd();
189 fiz3 = _mm_setzero_pd();
191 /* Reset potential sums */
192 velecsum = _mm_setzero_pd();
194 /* Start inner kernel loop */
195 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
198 /* Get j neighbor index, and coordinate index */
201 j_coord_offsetA = DIM*jnrA;
202 j_coord_offsetB = DIM*jnrB;
204 /* load j atom coordinates */
205 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
206 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
208 /* Calculate displacement vector */
209 dx11 = _mm_sub_pd(ix1,jx1);
210 dy11 = _mm_sub_pd(iy1,jy1);
211 dz11 = _mm_sub_pd(iz1,jz1);
212 dx12 = _mm_sub_pd(ix1,jx2);
213 dy12 = _mm_sub_pd(iy1,jy2);
214 dz12 = _mm_sub_pd(iz1,jz2);
215 dx13 = _mm_sub_pd(ix1,jx3);
216 dy13 = _mm_sub_pd(iy1,jy3);
217 dz13 = _mm_sub_pd(iz1,jz3);
218 dx21 = _mm_sub_pd(ix2,jx1);
219 dy21 = _mm_sub_pd(iy2,jy1);
220 dz21 = _mm_sub_pd(iz2,jz1);
221 dx22 = _mm_sub_pd(ix2,jx2);
222 dy22 = _mm_sub_pd(iy2,jy2);
223 dz22 = _mm_sub_pd(iz2,jz2);
224 dx23 = _mm_sub_pd(ix2,jx3);
225 dy23 = _mm_sub_pd(iy2,jy3);
226 dz23 = _mm_sub_pd(iz2,jz3);
227 dx31 = _mm_sub_pd(ix3,jx1);
228 dy31 = _mm_sub_pd(iy3,jy1);
229 dz31 = _mm_sub_pd(iz3,jz1);
230 dx32 = _mm_sub_pd(ix3,jx2);
231 dy32 = _mm_sub_pd(iy3,jy2);
232 dz32 = _mm_sub_pd(iz3,jz2);
233 dx33 = _mm_sub_pd(ix3,jx3);
234 dy33 = _mm_sub_pd(iy3,jy3);
235 dz33 = _mm_sub_pd(iz3,jz3);
237 /* Calculate squared distance and things based on it */
238 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
239 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
240 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
241 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
242 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
243 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
244 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
245 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
246 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
248 rinv11 = gmx_mm_invsqrt_pd(rsq11);
249 rinv12 = gmx_mm_invsqrt_pd(rsq12);
250 rinv13 = gmx_mm_invsqrt_pd(rsq13);
251 rinv21 = gmx_mm_invsqrt_pd(rsq21);
252 rinv22 = gmx_mm_invsqrt_pd(rsq22);
253 rinv23 = gmx_mm_invsqrt_pd(rsq23);
254 rinv31 = gmx_mm_invsqrt_pd(rsq31);
255 rinv32 = gmx_mm_invsqrt_pd(rsq32);
256 rinv33 = gmx_mm_invsqrt_pd(rsq33);
258 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
259 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
260 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
261 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
262 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
263 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
264 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
265 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
266 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
268 fjx1 = _mm_setzero_pd();
269 fjy1 = _mm_setzero_pd();
270 fjz1 = _mm_setzero_pd();
271 fjx2 = _mm_setzero_pd();
272 fjy2 = _mm_setzero_pd();
273 fjz2 = _mm_setzero_pd();
274 fjx3 = _mm_setzero_pd();
275 fjy3 = _mm_setzero_pd();
276 fjz3 = _mm_setzero_pd();
278 /**************************
279 * CALCULATE INTERACTIONS *
280 **************************/
282 if (gmx_mm_any_lt(rsq11,rcutoff2))
285 r11 = _mm_mul_pd(rsq11,rinv11);
287 /* EWALD ELECTROSTATICS */
289 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
290 ewrt = _mm_mul_pd(r11,ewtabscale);
291 ewitab = _mm_cvttpd_epi32(ewrt);
293 eweps = _mm_frcz_pd(ewrt);
295 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
297 twoeweps = _mm_add_pd(eweps,eweps);
298 ewitab = _mm_slli_epi32(ewitab,2);
299 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
300 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
301 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
302 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
303 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
304 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
305 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
306 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
307 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_sub_pd(rinv11,sh_ewald),velec));
308 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
310 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
312 /* Update potential sum for this i atom from the interaction with this j atom. */
313 velec = _mm_and_pd(velec,cutoff_mask);
314 velecsum = _mm_add_pd(velecsum,velec);
318 fscal = _mm_and_pd(fscal,cutoff_mask);
320 /* Update vectorial force */
321 fix1 = _mm_macc_pd(dx11,fscal,fix1);
322 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
323 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
325 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
326 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
327 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
331 /**************************
332 * CALCULATE INTERACTIONS *
333 **************************/
335 if (gmx_mm_any_lt(rsq12,rcutoff2))
338 r12 = _mm_mul_pd(rsq12,rinv12);
340 /* EWALD ELECTROSTATICS */
342 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
343 ewrt = _mm_mul_pd(r12,ewtabscale);
344 ewitab = _mm_cvttpd_epi32(ewrt);
346 eweps = _mm_frcz_pd(ewrt);
348 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
350 twoeweps = _mm_add_pd(eweps,eweps);
351 ewitab = _mm_slli_epi32(ewitab,2);
352 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
353 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
354 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
355 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
356 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
357 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
358 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
359 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
360 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_sub_pd(rinv12,sh_ewald),velec));
361 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
363 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
365 /* Update potential sum for this i atom from the interaction with this j atom. */
366 velec = _mm_and_pd(velec,cutoff_mask);
367 velecsum = _mm_add_pd(velecsum,velec);
371 fscal = _mm_and_pd(fscal,cutoff_mask);
373 /* Update vectorial force */
374 fix1 = _mm_macc_pd(dx12,fscal,fix1);
375 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
376 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
378 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
379 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
380 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
384 /**************************
385 * CALCULATE INTERACTIONS *
386 **************************/
388 if (gmx_mm_any_lt(rsq13,rcutoff2))
391 r13 = _mm_mul_pd(rsq13,rinv13);
393 /* EWALD ELECTROSTATICS */
395 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
396 ewrt = _mm_mul_pd(r13,ewtabscale);
397 ewitab = _mm_cvttpd_epi32(ewrt);
399 eweps = _mm_frcz_pd(ewrt);
401 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
403 twoeweps = _mm_add_pd(eweps,eweps);
404 ewitab = _mm_slli_epi32(ewitab,2);
405 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
406 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
407 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
408 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
409 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
410 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
411 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
412 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
413 velec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_sub_pd(rinv13,sh_ewald),velec));
414 felec = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
416 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
418 /* Update potential sum for this i atom from the interaction with this j atom. */
419 velec = _mm_and_pd(velec,cutoff_mask);
420 velecsum = _mm_add_pd(velecsum,velec);
424 fscal = _mm_and_pd(fscal,cutoff_mask);
426 /* Update vectorial force */
427 fix1 = _mm_macc_pd(dx13,fscal,fix1);
428 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
429 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
431 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
432 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
433 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
437 /**************************
438 * CALCULATE INTERACTIONS *
439 **************************/
441 if (gmx_mm_any_lt(rsq21,rcutoff2))
444 r21 = _mm_mul_pd(rsq21,rinv21);
446 /* EWALD ELECTROSTATICS */
448 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
449 ewrt = _mm_mul_pd(r21,ewtabscale);
450 ewitab = _mm_cvttpd_epi32(ewrt);
452 eweps = _mm_frcz_pd(ewrt);
454 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
456 twoeweps = _mm_add_pd(eweps,eweps);
457 ewitab = _mm_slli_epi32(ewitab,2);
458 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
459 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
460 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
461 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
462 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
463 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
464 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
465 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
466 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_sub_pd(rinv21,sh_ewald),velec));
467 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
469 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
471 /* Update potential sum for this i atom from the interaction with this j atom. */
472 velec = _mm_and_pd(velec,cutoff_mask);
473 velecsum = _mm_add_pd(velecsum,velec);
477 fscal = _mm_and_pd(fscal,cutoff_mask);
479 /* Update vectorial force */
480 fix2 = _mm_macc_pd(dx21,fscal,fix2);
481 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
482 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
484 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
485 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
486 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
490 /**************************
491 * CALCULATE INTERACTIONS *
492 **************************/
494 if (gmx_mm_any_lt(rsq22,rcutoff2))
497 r22 = _mm_mul_pd(rsq22,rinv22);
499 /* EWALD ELECTROSTATICS */
501 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
502 ewrt = _mm_mul_pd(r22,ewtabscale);
503 ewitab = _mm_cvttpd_epi32(ewrt);
505 eweps = _mm_frcz_pd(ewrt);
507 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
509 twoeweps = _mm_add_pd(eweps,eweps);
510 ewitab = _mm_slli_epi32(ewitab,2);
511 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
512 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
513 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
514 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
515 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
516 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
517 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
518 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
519 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_sub_pd(rinv22,sh_ewald),velec));
520 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
522 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
524 /* Update potential sum for this i atom from the interaction with this j atom. */
525 velec = _mm_and_pd(velec,cutoff_mask);
526 velecsum = _mm_add_pd(velecsum,velec);
530 fscal = _mm_and_pd(fscal,cutoff_mask);
532 /* Update vectorial force */
533 fix2 = _mm_macc_pd(dx22,fscal,fix2);
534 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
535 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
537 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
538 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
539 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
543 /**************************
544 * CALCULATE INTERACTIONS *
545 **************************/
547 if (gmx_mm_any_lt(rsq23,rcutoff2))
550 r23 = _mm_mul_pd(rsq23,rinv23);
552 /* EWALD ELECTROSTATICS */
554 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
555 ewrt = _mm_mul_pd(r23,ewtabscale);
556 ewitab = _mm_cvttpd_epi32(ewrt);
558 eweps = _mm_frcz_pd(ewrt);
560 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
562 twoeweps = _mm_add_pd(eweps,eweps);
563 ewitab = _mm_slli_epi32(ewitab,2);
564 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
565 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
566 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
567 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
568 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
569 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
570 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
571 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
572 velec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_sub_pd(rinv23,sh_ewald),velec));
573 felec = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
575 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
577 /* Update potential sum for this i atom from the interaction with this j atom. */
578 velec = _mm_and_pd(velec,cutoff_mask);
579 velecsum = _mm_add_pd(velecsum,velec);
583 fscal = _mm_and_pd(fscal,cutoff_mask);
585 /* Update vectorial force */
586 fix2 = _mm_macc_pd(dx23,fscal,fix2);
587 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
588 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
590 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
591 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
592 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
596 /**************************
597 * CALCULATE INTERACTIONS *
598 **************************/
600 if (gmx_mm_any_lt(rsq31,rcutoff2))
603 r31 = _mm_mul_pd(rsq31,rinv31);
605 /* EWALD ELECTROSTATICS */
607 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
608 ewrt = _mm_mul_pd(r31,ewtabscale);
609 ewitab = _mm_cvttpd_epi32(ewrt);
611 eweps = _mm_frcz_pd(ewrt);
613 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
615 twoeweps = _mm_add_pd(eweps,eweps);
616 ewitab = _mm_slli_epi32(ewitab,2);
617 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
618 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
619 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
620 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
621 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
622 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
623 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
624 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
625 velec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_sub_pd(rinv31,sh_ewald),velec));
626 felec = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
628 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
630 /* Update potential sum for this i atom from the interaction with this j atom. */
631 velec = _mm_and_pd(velec,cutoff_mask);
632 velecsum = _mm_add_pd(velecsum,velec);
636 fscal = _mm_and_pd(fscal,cutoff_mask);
638 /* Update vectorial force */
639 fix3 = _mm_macc_pd(dx31,fscal,fix3);
640 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
641 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
643 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
644 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
645 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
649 /**************************
650 * CALCULATE INTERACTIONS *
651 **************************/
653 if (gmx_mm_any_lt(rsq32,rcutoff2))
656 r32 = _mm_mul_pd(rsq32,rinv32);
658 /* EWALD ELECTROSTATICS */
660 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
661 ewrt = _mm_mul_pd(r32,ewtabscale);
662 ewitab = _mm_cvttpd_epi32(ewrt);
664 eweps = _mm_frcz_pd(ewrt);
666 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
668 twoeweps = _mm_add_pd(eweps,eweps);
669 ewitab = _mm_slli_epi32(ewitab,2);
670 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
671 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
672 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
673 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
674 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
675 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
676 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
677 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
678 velec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_sub_pd(rinv32,sh_ewald),velec));
679 felec = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
681 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
683 /* Update potential sum for this i atom from the interaction with this j atom. */
684 velec = _mm_and_pd(velec,cutoff_mask);
685 velecsum = _mm_add_pd(velecsum,velec);
689 fscal = _mm_and_pd(fscal,cutoff_mask);
691 /* Update vectorial force */
692 fix3 = _mm_macc_pd(dx32,fscal,fix3);
693 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
694 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
696 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
697 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
698 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
702 /**************************
703 * CALCULATE INTERACTIONS *
704 **************************/
706 if (gmx_mm_any_lt(rsq33,rcutoff2))
709 r33 = _mm_mul_pd(rsq33,rinv33);
711 /* EWALD ELECTROSTATICS */
713 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
714 ewrt = _mm_mul_pd(r33,ewtabscale);
715 ewitab = _mm_cvttpd_epi32(ewrt);
717 eweps = _mm_frcz_pd(ewrt);
719 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
721 twoeweps = _mm_add_pd(eweps,eweps);
722 ewitab = _mm_slli_epi32(ewitab,2);
723 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
724 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
725 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
726 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
727 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
728 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
729 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
730 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
731 velec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_sub_pd(rinv33,sh_ewald),velec));
732 felec = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
734 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
736 /* Update potential sum for this i atom from the interaction with this j atom. */
737 velec = _mm_and_pd(velec,cutoff_mask);
738 velecsum = _mm_add_pd(velecsum,velec);
742 fscal = _mm_and_pd(fscal,cutoff_mask);
744 /* Update vectorial force */
745 fix3 = _mm_macc_pd(dx33,fscal,fix3);
746 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
747 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
749 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
750 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
751 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
755 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA+DIM,f+j_coord_offsetB+DIM,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
757 /* Inner loop uses 441 flops */
764 j_coord_offsetA = DIM*jnrA;
766 /* load j atom coordinates */
767 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA+DIM,
768 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
770 /* Calculate displacement vector */
771 dx11 = _mm_sub_pd(ix1,jx1);
772 dy11 = _mm_sub_pd(iy1,jy1);
773 dz11 = _mm_sub_pd(iz1,jz1);
774 dx12 = _mm_sub_pd(ix1,jx2);
775 dy12 = _mm_sub_pd(iy1,jy2);
776 dz12 = _mm_sub_pd(iz1,jz2);
777 dx13 = _mm_sub_pd(ix1,jx3);
778 dy13 = _mm_sub_pd(iy1,jy3);
779 dz13 = _mm_sub_pd(iz1,jz3);
780 dx21 = _mm_sub_pd(ix2,jx1);
781 dy21 = _mm_sub_pd(iy2,jy1);
782 dz21 = _mm_sub_pd(iz2,jz1);
783 dx22 = _mm_sub_pd(ix2,jx2);
784 dy22 = _mm_sub_pd(iy2,jy2);
785 dz22 = _mm_sub_pd(iz2,jz2);
786 dx23 = _mm_sub_pd(ix2,jx3);
787 dy23 = _mm_sub_pd(iy2,jy3);
788 dz23 = _mm_sub_pd(iz2,jz3);
789 dx31 = _mm_sub_pd(ix3,jx1);
790 dy31 = _mm_sub_pd(iy3,jy1);
791 dz31 = _mm_sub_pd(iz3,jz1);
792 dx32 = _mm_sub_pd(ix3,jx2);
793 dy32 = _mm_sub_pd(iy3,jy2);
794 dz32 = _mm_sub_pd(iz3,jz2);
795 dx33 = _mm_sub_pd(ix3,jx3);
796 dy33 = _mm_sub_pd(iy3,jy3);
797 dz33 = _mm_sub_pd(iz3,jz3);
799 /* Calculate squared distance and things based on it */
800 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
801 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
802 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
803 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
804 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
805 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
806 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
807 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
808 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
810 rinv11 = gmx_mm_invsqrt_pd(rsq11);
811 rinv12 = gmx_mm_invsqrt_pd(rsq12);
812 rinv13 = gmx_mm_invsqrt_pd(rsq13);
813 rinv21 = gmx_mm_invsqrt_pd(rsq21);
814 rinv22 = gmx_mm_invsqrt_pd(rsq22);
815 rinv23 = gmx_mm_invsqrt_pd(rsq23);
816 rinv31 = gmx_mm_invsqrt_pd(rsq31);
817 rinv32 = gmx_mm_invsqrt_pd(rsq32);
818 rinv33 = gmx_mm_invsqrt_pd(rsq33);
820 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
821 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
822 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
823 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
824 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
825 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
826 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
827 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
828 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
830 fjx1 = _mm_setzero_pd();
831 fjy1 = _mm_setzero_pd();
832 fjz1 = _mm_setzero_pd();
833 fjx2 = _mm_setzero_pd();
834 fjy2 = _mm_setzero_pd();
835 fjz2 = _mm_setzero_pd();
836 fjx3 = _mm_setzero_pd();
837 fjy3 = _mm_setzero_pd();
838 fjz3 = _mm_setzero_pd();
840 /**************************
841 * CALCULATE INTERACTIONS *
842 **************************/
844 if (gmx_mm_any_lt(rsq11,rcutoff2))
847 r11 = _mm_mul_pd(rsq11,rinv11);
849 /* EWALD ELECTROSTATICS */
851 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
852 ewrt = _mm_mul_pd(r11,ewtabscale);
853 ewitab = _mm_cvttpd_epi32(ewrt);
855 eweps = _mm_frcz_pd(ewrt);
857 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
859 twoeweps = _mm_add_pd(eweps,eweps);
860 ewitab = _mm_slli_epi32(ewitab,2);
861 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
862 ewtabD = _mm_setzero_pd();
863 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
864 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
865 ewtabFn = _mm_setzero_pd();
866 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
867 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
868 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
869 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_sub_pd(rinv11,sh_ewald),velec));
870 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
872 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
874 /* Update potential sum for this i atom from the interaction with this j atom. */
875 velec = _mm_and_pd(velec,cutoff_mask);
876 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
877 velecsum = _mm_add_pd(velecsum,velec);
881 fscal = _mm_and_pd(fscal,cutoff_mask);
883 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
885 /* Update vectorial force */
886 fix1 = _mm_macc_pd(dx11,fscal,fix1);
887 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
888 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
890 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
891 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
892 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
896 /**************************
897 * CALCULATE INTERACTIONS *
898 **************************/
900 if (gmx_mm_any_lt(rsq12,rcutoff2))
903 r12 = _mm_mul_pd(rsq12,rinv12);
905 /* EWALD ELECTROSTATICS */
907 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
908 ewrt = _mm_mul_pd(r12,ewtabscale);
909 ewitab = _mm_cvttpd_epi32(ewrt);
911 eweps = _mm_frcz_pd(ewrt);
913 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
915 twoeweps = _mm_add_pd(eweps,eweps);
916 ewitab = _mm_slli_epi32(ewitab,2);
917 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
918 ewtabD = _mm_setzero_pd();
919 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
920 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
921 ewtabFn = _mm_setzero_pd();
922 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
923 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
924 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
925 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_sub_pd(rinv12,sh_ewald),velec));
926 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
928 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
930 /* Update potential sum for this i atom from the interaction with this j atom. */
931 velec = _mm_and_pd(velec,cutoff_mask);
932 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
933 velecsum = _mm_add_pd(velecsum,velec);
937 fscal = _mm_and_pd(fscal,cutoff_mask);
939 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
941 /* Update vectorial force */
942 fix1 = _mm_macc_pd(dx12,fscal,fix1);
943 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
944 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
946 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
947 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
948 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
952 /**************************
953 * CALCULATE INTERACTIONS *
954 **************************/
956 if (gmx_mm_any_lt(rsq13,rcutoff2))
959 r13 = _mm_mul_pd(rsq13,rinv13);
961 /* EWALD ELECTROSTATICS */
963 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
964 ewrt = _mm_mul_pd(r13,ewtabscale);
965 ewitab = _mm_cvttpd_epi32(ewrt);
967 eweps = _mm_frcz_pd(ewrt);
969 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
971 twoeweps = _mm_add_pd(eweps,eweps);
972 ewitab = _mm_slli_epi32(ewitab,2);
973 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
974 ewtabD = _mm_setzero_pd();
975 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
976 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
977 ewtabFn = _mm_setzero_pd();
978 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
979 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
980 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
981 velec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_sub_pd(rinv13,sh_ewald),velec));
982 felec = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
984 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
986 /* Update potential sum for this i atom from the interaction with this j atom. */
987 velec = _mm_and_pd(velec,cutoff_mask);
988 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
989 velecsum = _mm_add_pd(velecsum,velec);
993 fscal = _mm_and_pd(fscal,cutoff_mask);
995 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
997 /* Update vectorial force */
998 fix1 = _mm_macc_pd(dx13,fscal,fix1);
999 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
1000 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
1002 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
1003 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
1004 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
1008 /**************************
1009 * CALCULATE INTERACTIONS *
1010 **************************/
1012 if (gmx_mm_any_lt(rsq21,rcutoff2))
1015 r21 = _mm_mul_pd(rsq21,rinv21);
1017 /* EWALD ELECTROSTATICS */
1019 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1020 ewrt = _mm_mul_pd(r21,ewtabscale);
1021 ewitab = _mm_cvttpd_epi32(ewrt);
1023 eweps = _mm_frcz_pd(ewrt);
1025 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1027 twoeweps = _mm_add_pd(eweps,eweps);
1028 ewitab = _mm_slli_epi32(ewitab,2);
1029 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1030 ewtabD = _mm_setzero_pd();
1031 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1032 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
1033 ewtabFn = _mm_setzero_pd();
1034 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1035 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
1036 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
1037 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_sub_pd(rinv21,sh_ewald),velec));
1038 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
1040 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
1042 /* Update potential sum for this i atom from the interaction with this j atom. */
1043 velec = _mm_and_pd(velec,cutoff_mask);
1044 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1045 velecsum = _mm_add_pd(velecsum,velec);
1049 fscal = _mm_and_pd(fscal,cutoff_mask);
1051 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1053 /* Update vectorial force */
1054 fix2 = _mm_macc_pd(dx21,fscal,fix2);
1055 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
1056 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
1058 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
1059 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
1060 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
1064 /**************************
1065 * CALCULATE INTERACTIONS *
1066 **************************/
1068 if (gmx_mm_any_lt(rsq22,rcutoff2))
1071 r22 = _mm_mul_pd(rsq22,rinv22);
1073 /* EWALD ELECTROSTATICS */
1075 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1076 ewrt = _mm_mul_pd(r22,ewtabscale);
1077 ewitab = _mm_cvttpd_epi32(ewrt);
1079 eweps = _mm_frcz_pd(ewrt);
1081 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1083 twoeweps = _mm_add_pd(eweps,eweps);
1084 ewitab = _mm_slli_epi32(ewitab,2);
1085 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1086 ewtabD = _mm_setzero_pd();
1087 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1088 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
1089 ewtabFn = _mm_setzero_pd();
1090 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1091 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
1092 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
1093 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_sub_pd(rinv22,sh_ewald),velec));
1094 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
1096 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1098 /* Update potential sum for this i atom from the interaction with this j atom. */
1099 velec = _mm_and_pd(velec,cutoff_mask);
1100 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1101 velecsum = _mm_add_pd(velecsum,velec);
1105 fscal = _mm_and_pd(fscal,cutoff_mask);
1107 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1109 /* Update vectorial force */
1110 fix2 = _mm_macc_pd(dx22,fscal,fix2);
1111 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
1112 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
1114 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
1115 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
1116 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
1120 /**************************
1121 * CALCULATE INTERACTIONS *
1122 **************************/
1124 if (gmx_mm_any_lt(rsq23,rcutoff2))
1127 r23 = _mm_mul_pd(rsq23,rinv23);
1129 /* EWALD ELECTROSTATICS */
1131 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1132 ewrt = _mm_mul_pd(r23,ewtabscale);
1133 ewitab = _mm_cvttpd_epi32(ewrt);
1135 eweps = _mm_frcz_pd(ewrt);
1137 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1139 twoeweps = _mm_add_pd(eweps,eweps);
1140 ewitab = _mm_slli_epi32(ewitab,2);
1141 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1142 ewtabD = _mm_setzero_pd();
1143 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1144 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
1145 ewtabFn = _mm_setzero_pd();
1146 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1147 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
1148 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
1149 velec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_sub_pd(rinv23,sh_ewald),velec));
1150 felec = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
1152 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
1154 /* Update potential sum for this i atom from the interaction with this j atom. */
1155 velec = _mm_and_pd(velec,cutoff_mask);
1156 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1157 velecsum = _mm_add_pd(velecsum,velec);
1161 fscal = _mm_and_pd(fscal,cutoff_mask);
1163 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1165 /* Update vectorial force */
1166 fix2 = _mm_macc_pd(dx23,fscal,fix2);
1167 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
1168 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
1170 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
1171 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
1172 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
1176 /**************************
1177 * CALCULATE INTERACTIONS *
1178 **************************/
1180 if (gmx_mm_any_lt(rsq31,rcutoff2))
1183 r31 = _mm_mul_pd(rsq31,rinv31);
1185 /* EWALD ELECTROSTATICS */
1187 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1188 ewrt = _mm_mul_pd(r31,ewtabscale);
1189 ewitab = _mm_cvttpd_epi32(ewrt);
1191 eweps = _mm_frcz_pd(ewrt);
1193 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1195 twoeweps = _mm_add_pd(eweps,eweps);
1196 ewitab = _mm_slli_epi32(ewitab,2);
1197 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1198 ewtabD = _mm_setzero_pd();
1199 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1200 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
1201 ewtabFn = _mm_setzero_pd();
1202 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1203 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
1204 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
1205 velec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_sub_pd(rinv31,sh_ewald),velec));
1206 felec = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
1208 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
1210 /* Update potential sum for this i atom from the interaction with this j atom. */
1211 velec = _mm_and_pd(velec,cutoff_mask);
1212 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1213 velecsum = _mm_add_pd(velecsum,velec);
1217 fscal = _mm_and_pd(fscal,cutoff_mask);
1219 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1221 /* Update vectorial force */
1222 fix3 = _mm_macc_pd(dx31,fscal,fix3);
1223 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
1224 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
1226 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
1227 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
1228 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
1232 /**************************
1233 * CALCULATE INTERACTIONS *
1234 **************************/
1236 if (gmx_mm_any_lt(rsq32,rcutoff2))
1239 r32 = _mm_mul_pd(rsq32,rinv32);
1241 /* EWALD ELECTROSTATICS */
1243 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1244 ewrt = _mm_mul_pd(r32,ewtabscale);
1245 ewitab = _mm_cvttpd_epi32(ewrt);
1247 eweps = _mm_frcz_pd(ewrt);
1249 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1251 twoeweps = _mm_add_pd(eweps,eweps);
1252 ewitab = _mm_slli_epi32(ewitab,2);
1253 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1254 ewtabD = _mm_setzero_pd();
1255 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1256 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
1257 ewtabFn = _mm_setzero_pd();
1258 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1259 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
1260 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
1261 velec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_sub_pd(rinv32,sh_ewald),velec));
1262 felec = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
1264 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
1266 /* Update potential sum for this i atom from the interaction with this j atom. */
1267 velec = _mm_and_pd(velec,cutoff_mask);
1268 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1269 velecsum = _mm_add_pd(velecsum,velec);
1273 fscal = _mm_and_pd(fscal,cutoff_mask);
1275 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1277 /* Update vectorial force */
1278 fix3 = _mm_macc_pd(dx32,fscal,fix3);
1279 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
1280 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
1282 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
1283 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
1284 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
1288 /**************************
1289 * CALCULATE INTERACTIONS *
1290 **************************/
1292 if (gmx_mm_any_lt(rsq33,rcutoff2))
1295 r33 = _mm_mul_pd(rsq33,rinv33);
1297 /* EWALD ELECTROSTATICS */
1299 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1300 ewrt = _mm_mul_pd(r33,ewtabscale);
1301 ewitab = _mm_cvttpd_epi32(ewrt);
1303 eweps = _mm_frcz_pd(ewrt);
1305 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1307 twoeweps = _mm_add_pd(eweps,eweps);
1308 ewitab = _mm_slli_epi32(ewitab,2);
1309 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1310 ewtabD = _mm_setzero_pd();
1311 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1312 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
1313 ewtabFn = _mm_setzero_pd();
1314 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1315 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
1316 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
1317 velec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_sub_pd(rinv33,sh_ewald),velec));
1318 felec = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
1320 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
1322 /* Update potential sum for this i atom from the interaction with this j atom. */
1323 velec = _mm_and_pd(velec,cutoff_mask);
1324 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1325 velecsum = _mm_add_pd(velecsum,velec);
1329 fscal = _mm_and_pd(fscal,cutoff_mask);
1331 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1333 /* Update vectorial force */
1334 fix3 = _mm_macc_pd(dx33,fscal,fix3);
1335 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
1336 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
1338 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
1339 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
1340 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
1344 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA+DIM,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1346 /* Inner loop uses 441 flops */
1349 /* End of innermost loop */
1351 gmx_mm_update_iforce_3atom_swizzle_pd(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1352 f+i_coord_offset+DIM,fshift+i_shift_offset);
1355 /* Update potential energies */
1356 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1358 /* Increment number of inner iterations */
1359 inneriter += j_index_end - j_index_start;
1361 /* Outer loop uses 19 flops */
1364 /* Increment number of outer iterations */
1367 /* Update outer/inner flops */
1369 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_VF,outeriter*19 + inneriter*441);
1372 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwNone_GeomW4W4_F_avx_128_fma_double
1373 * Electrostatics interaction: Ewald
1374 * VdW interaction: None
1375 * Geometry: Water4-Water4
1376 * Calculate force/pot: Force
1379 nb_kernel_ElecEwSh_VdwNone_GeomW4W4_F_avx_128_fma_double
1380 (t_nblist * gmx_restrict nlist,
1381 rvec * gmx_restrict xx,
1382 rvec * gmx_restrict ff,
1383 t_forcerec * gmx_restrict fr,
1384 t_mdatoms * gmx_restrict mdatoms,
1385 nb_kernel_data_t * gmx_restrict kernel_data,
1386 t_nrnb * gmx_restrict nrnb)
1388 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1389 * just 0 for non-waters.
1390 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1391 * jnr indices corresponding to data put in the four positions in the SIMD register.
1393 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1394 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1396 int j_coord_offsetA,j_coord_offsetB;
1397 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1398 real rcutoff_scalar;
1399 real *shiftvec,*fshift,*x,*f;
1400 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1402 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1404 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1406 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1407 int vdwjidx1A,vdwjidx1B;
1408 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1409 int vdwjidx2A,vdwjidx2B;
1410 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1411 int vdwjidx3A,vdwjidx3B;
1412 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1413 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1414 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1415 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1416 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1417 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1418 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1419 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1420 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1421 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1422 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
1425 __m128d ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1427 __m128d dummy_mask,cutoff_mask;
1428 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1429 __m128d one = _mm_set1_pd(1.0);
1430 __m128d two = _mm_set1_pd(2.0);
1436 jindex = nlist->jindex;
1438 shiftidx = nlist->shift;
1440 shiftvec = fr->shift_vec[0];
1441 fshift = fr->fshift[0];
1442 facel = _mm_set1_pd(fr->epsfac);
1443 charge = mdatoms->chargeA;
1445 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
1446 ewtab = fr->ic->tabq_coul_F;
1447 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
1448 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
1450 /* Setup water-specific parameters */
1451 inr = nlist->iinr[0];
1452 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1453 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1454 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
1456 jq1 = _mm_set1_pd(charge[inr+1]);
1457 jq2 = _mm_set1_pd(charge[inr+2]);
1458 jq3 = _mm_set1_pd(charge[inr+3]);
1459 qq11 = _mm_mul_pd(iq1,jq1);
1460 qq12 = _mm_mul_pd(iq1,jq2);
1461 qq13 = _mm_mul_pd(iq1,jq3);
1462 qq21 = _mm_mul_pd(iq2,jq1);
1463 qq22 = _mm_mul_pd(iq2,jq2);
1464 qq23 = _mm_mul_pd(iq2,jq3);
1465 qq31 = _mm_mul_pd(iq3,jq1);
1466 qq32 = _mm_mul_pd(iq3,jq2);
1467 qq33 = _mm_mul_pd(iq3,jq3);
1469 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1470 rcutoff_scalar = fr->rcoulomb;
1471 rcutoff = _mm_set1_pd(rcutoff_scalar);
1472 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
1474 /* Avoid stupid compiler warnings */
1476 j_coord_offsetA = 0;
1477 j_coord_offsetB = 0;
1482 /* Start outer loop over neighborlists */
1483 for(iidx=0; iidx<nri; iidx++)
1485 /* Load shift vector for this list */
1486 i_shift_offset = DIM*shiftidx[iidx];
1488 /* Load limits for loop over neighbors */
1489 j_index_start = jindex[iidx];
1490 j_index_end = jindex[iidx+1];
1492 /* Get outer coordinate index */
1494 i_coord_offset = DIM*inr;
1496 /* Load i particle coords and add shift vector */
1497 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
1498 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1500 fix1 = _mm_setzero_pd();
1501 fiy1 = _mm_setzero_pd();
1502 fiz1 = _mm_setzero_pd();
1503 fix2 = _mm_setzero_pd();
1504 fiy2 = _mm_setzero_pd();
1505 fiz2 = _mm_setzero_pd();
1506 fix3 = _mm_setzero_pd();
1507 fiy3 = _mm_setzero_pd();
1508 fiz3 = _mm_setzero_pd();
1510 /* Start inner kernel loop */
1511 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1514 /* Get j neighbor index, and coordinate index */
1516 jnrB = jjnr[jidx+1];
1517 j_coord_offsetA = DIM*jnrA;
1518 j_coord_offsetB = DIM*jnrB;
1520 /* load j atom coordinates */
1521 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
1522 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1524 /* Calculate displacement vector */
1525 dx11 = _mm_sub_pd(ix1,jx1);
1526 dy11 = _mm_sub_pd(iy1,jy1);
1527 dz11 = _mm_sub_pd(iz1,jz1);
1528 dx12 = _mm_sub_pd(ix1,jx2);
1529 dy12 = _mm_sub_pd(iy1,jy2);
1530 dz12 = _mm_sub_pd(iz1,jz2);
1531 dx13 = _mm_sub_pd(ix1,jx3);
1532 dy13 = _mm_sub_pd(iy1,jy3);
1533 dz13 = _mm_sub_pd(iz1,jz3);
1534 dx21 = _mm_sub_pd(ix2,jx1);
1535 dy21 = _mm_sub_pd(iy2,jy1);
1536 dz21 = _mm_sub_pd(iz2,jz1);
1537 dx22 = _mm_sub_pd(ix2,jx2);
1538 dy22 = _mm_sub_pd(iy2,jy2);
1539 dz22 = _mm_sub_pd(iz2,jz2);
1540 dx23 = _mm_sub_pd(ix2,jx3);
1541 dy23 = _mm_sub_pd(iy2,jy3);
1542 dz23 = _mm_sub_pd(iz2,jz3);
1543 dx31 = _mm_sub_pd(ix3,jx1);
1544 dy31 = _mm_sub_pd(iy3,jy1);
1545 dz31 = _mm_sub_pd(iz3,jz1);
1546 dx32 = _mm_sub_pd(ix3,jx2);
1547 dy32 = _mm_sub_pd(iy3,jy2);
1548 dz32 = _mm_sub_pd(iz3,jz2);
1549 dx33 = _mm_sub_pd(ix3,jx3);
1550 dy33 = _mm_sub_pd(iy3,jy3);
1551 dz33 = _mm_sub_pd(iz3,jz3);
1553 /* Calculate squared distance and things based on it */
1554 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1555 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1556 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1557 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1558 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1559 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1560 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1561 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1562 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1564 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1565 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1566 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1567 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1568 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1569 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1570 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1571 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1572 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1574 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1575 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1576 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1577 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1578 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1579 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1580 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1581 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1582 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1584 fjx1 = _mm_setzero_pd();
1585 fjy1 = _mm_setzero_pd();
1586 fjz1 = _mm_setzero_pd();
1587 fjx2 = _mm_setzero_pd();
1588 fjy2 = _mm_setzero_pd();
1589 fjz2 = _mm_setzero_pd();
1590 fjx3 = _mm_setzero_pd();
1591 fjy3 = _mm_setzero_pd();
1592 fjz3 = _mm_setzero_pd();
1594 /**************************
1595 * CALCULATE INTERACTIONS *
1596 **************************/
1598 if (gmx_mm_any_lt(rsq11,rcutoff2))
1601 r11 = _mm_mul_pd(rsq11,rinv11);
1603 /* EWALD ELECTROSTATICS */
1605 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1606 ewrt = _mm_mul_pd(r11,ewtabscale);
1607 ewitab = _mm_cvttpd_epi32(ewrt);
1609 eweps = _mm_frcz_pd(ewrt);
1611 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1613 twoeweps = _mm_add_pd(eweps,eweps);
1614 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
1616 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1617 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
1619 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
1623 fscal = _mm_and_pd(fscal,cutoff_mask);
1625 /* Update vectorial force */
1626 fix1 = _mm_macc_pd(dx11,fscal,fix1);
1627 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
1628 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
1630 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
1631 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
1632 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
1636 /**************************
1637 * CALCULATE INTERACTIONS *
1638 **************************/
1640 if (gmx_mm_any_lt(rsq12,rcutoff2))
1643 r12 = _mm_mul_pd(rsq12,rinv12);
1645 /* EWALD ELECTROSTATICS */
1647 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1648 ewrt = _mm_mul_pd(r12,ewtabscale);
1649 ewitab = _mm_cvttpd_epi32(ewrt);
1651 eweps = _mm_frcz_pd(ewrt);
1653 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1655 twoeweps = _mm_add_pd(eweps,eweps);
1656 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
1658 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1659 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
1661 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
1665 fscal = _mm_and_pd(fscal,cutoff_mask);
1667 /* Update vectorial force */
1668 fix1 = _mm_macc_pd(dx12,fscal,fix1);
1669 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
1670 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
1672 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
1673 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
1674 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
1678 /**************************
1679 * CALCULATE INTERACTIONS *
1680 **************************/
1682 if (gmx_mm_any_lt(rsq13,rcutoff2))
1685 r13 = _mm_mul_pd(rsq13,rinv13);
1687 /* EWALD ELECTROSTATICS */
1689 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1690 ewrt = _mm_mul_pd(r13,ewtabscale);
1691 ewitab = _mm_cvttpd_epi32(ewrt);
1693 eweps = _mm_frcz_pd(ewrt);
1695 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1697 twoeweps = _mm_add_pd(eweps,eweps);
1698 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
1700 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1701 felec = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
1703 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
1707 fscal = _mm_and_pd(fscal,cutoff_mask);
1709 /* Update vectorial force */
1710 fix1 = _mm_macc_pd(dx13,fscal,fix1);
1711 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
1712 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
1714 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
1715 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
1716 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
1720 /**************************
1721 * CALCULATE INTERACTIONS *
1722 **************************/
1724 if (gmx_mm_any_lt(rsq21,rcutoff2))
1727 r21 = _mm_mul_pd(rsq21,rinv21);
1729 /* EWALD ELECTROSTATICS */
1731 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1732 ewrt = _mm_mul_pd(r21,ewtabscale);
1733 ewitab = _mm_cvttpd_epi32(ewrt);
1735 eweps = _mm_frcz_pd(ewrt);
1737 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1739 twoeweps = _mm_add_pd(eweps,eweps);
1740 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
1742 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1743 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
1745 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
1749 fscal = _mm_and_pd(fscal,cutoff_mask);
1751 /* Update vectorial force */
1752 fix2 = _mm_macc_pd(dx21,fscal,fix2);
1753 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
1754 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
1756 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
1757 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
1758 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
1762 /**************************
1763 * CALCULATE INTERACTIONS *
1764 **************************/
1766 if (gmx_mm_any_lt(rsq22,rcutoff2))
1769 r22 = _mm_mul_pd(rsq22,rinv22);
1771 /* EWALD ELECTROSTATICS */
1773 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1774 ewrt = _mm_mul_pd(r22,ewtabscale);
1775 ewitab = _mm_cvttpd_epi32(ewrt);
1777 eweps = _mm_frcz_pd(ewrt);
1779 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1781 twoeweps = _mm_add_pd(eweps,eweps);
1782 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
1784 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1785 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
1787 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1791 fscal = _mm_and_pd(fscal,cutoff_mask);
1793 /* Update vectorial force */
1794 fix2 = _mm_macc_pd(dx22,fscal,fix2);
1795 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
1796 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
1798 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
1799 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
1800 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
1804 /**************************
1805 * CALCULATE INTERACTIONS *
1806 **************************/
1808 if (gmx_mm_any_lt(rsq23,rcutoff2))
1811 r23 = _mm_mul_pd(rsq23,rinv23);
1813 /* EWALD ELECTROSTATICS */
1815 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1816 ewrt = _mm_mul_pd(r23,ewtabscale);
1817 ewitab = _mm_cvttpd_epi32(ewrt);
1819 eweps = _mm_frcz_pd(ewrt);
1821 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1823 twoeweps = _mm_add_pd(eweps,eweps);
1824 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
1826 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1827 felec = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
1829 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
1833 fscal = _mm_and_pd(fscal,cutoff_mask);
1835 /* Update vectorial force */
1836 fix2 = _mm_macc_pd(dx23,fscal,fix2);
1837 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
1838 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
1840 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
1841 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
1842 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
1846 /**************************
1847 * CALCULATE INTERACTIONS *
1848 **************************/
1850 if (gmx_mm_any_lt(rsq31,rcutoff2))
1853 r31 = _mm_mul_pd(rsq31,rinv31);
1855 /* EWALD ELECTROSTATICS */
1857 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1858 ewrt = _mm_mul_pd(r31,ewtabscale);
1859 ewitab = _mm_cvttpd_epi32(ewrt);
1861 eweps = _mm_frcz_pd(ewrt);
1863 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1865 twoeweps = _mm_add_pd(eweps,eweps);
1866 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
1868 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1869 felec = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
1871 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
1875 fscal = _mm_and_pd(fscal,cutoff_mask);
1877 /* Update vectorial force */
1878 fix3 = _mm_macc_pd(dx31,fscal,fix3);
1879 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
1880 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
1882 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
1883 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
1884 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
1888 /**************************
1889 * CALCULATE INTERACTIONS *
1890 **************************/
1892 if (gmx_mm_any_lt(rsq32,rcutoff2))
1895 r32 = _mm_mul_pd(rsq32,rinv32);
1897 /* EWALD ELECTROSTATICS */
1899 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1900 ewrt = _mm_mul_pd(r32,ewtabscale);
1901 ewitab = _mm_cvttpd_epi32(ewrt);
1903 eweps = _mm_frcz_pd(ewrt);
1905 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1907 twoeweps = _mm_add_pd(eweps,eweps);
1908 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
1910 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1911 felec = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
1913 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
1917 fscal = _mm_and_pd(fscal,cutoff_mask);
1919 /* Update vectorial force */
1920 fix3 = _mm_macc_pd(dx32,fscal,fix3);
1921 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
1922 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
1924 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
1925 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
1926 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
1930 /**************************
1931 * CALCULATE INTERACTIONS *
1932 **************************/
1934 if (gmx_mm_any_lt(rsq33,rcutoff2))
1937 r33 = _mm_mul_pd(rsq33,rinv33);
1939 /* EWALD ELECTROSTATICS */
1941 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1942 ewrt = _mm_mul_pd(r33,ewtabscale);
1943 ewitab = _mm_cvttpd_epi32(ewrt);
1945 eweps = _mm_frcz_pd(ewrt);
1947 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1949 twoeweps = _mm_add_pd(eweps,eweps);
1950 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
1952 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1953 felec = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
1955 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
1959 fscal = _mm_and_pd(fscal,cutoff_mask);
1961 /* Update vectorial force */
1962 fix3 = _mm_macc_pd(dx33,fscal,fix3);
1963 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
1964 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
1966 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
1967 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
1968 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
1972 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA+DIM,f+j_coord_offsetB+DIM,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1974 /* Inner loop uses 378 flops */
1977 if(jidx<j_index_end)
1981 j_coord_offsetA = DIM*jnrA;
1983 /* load j atom coordinates */
1984 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA+DIM,
1985 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1987 /* Calculate displacement vector */
1988 dx11 = _mm_sub_pd(ix1,jx1);
1989 dy11 = _mm_sub_pd(iy1,jy1);
1990 dz11 = _mm_sub_pd(iz1,jz1);
1991 dx12 = _mm_sub_pd(ix1,jx2);
1992 dy12 = _mm_sub_pd(iy1,jy2);
1993 dz12 = _mm_sub_pd(iz1,jz2);
1994 dx13 = _mm_sub_pd(ix1,jx3);
1995 dy13 = _mm_sub_pd(iy1,jy3);
1996 dz13 = _mm_sub_pd(iz1,jz3);
1997 dx21 = _mm_sub_pd(ix2,jx1);
1998 dy21 = _mm_sub_pd(iy2,jy1);
1999 dz21 = _mm_sub_pd(iz2,jz1);
2000 dx22 = _mm_sub_pd(ix2,jx2);
2001 dy22 = _mm_sub_pd(iy2,jy2);
2002 dz22 = _mm_sub_pd(iz2,jz2);
2003 dx23 = _mm_sub_pd(ix2,jx3);
2004 dy23 = _mm_sub_pd(iy2,jy3);
2005 dz23 = _mm_sub_pd(iz2,jz3);
2006 dx31 = _mm_sub_pd(ix3,jx1);
2007 dy31 = _mm_sub_pd(iy3,jy1);
2008 dz31 = _mm_sub_pd(iz3,jz1);
2009 dx32 = _mm_sub_pd(ix3,jx2);
2010 dy32 = _mm_sub_pd(iy3,jy2);
2011 dz32 = _mm_sub_pd(iz3,jz2);
2012 dx33 = _mm_sub_pd(ix3,jx3);
2013 dy33 = _mm_sub_pd(iy3,jy3);
2014 dz33 = _mm_sub_pd(iz3,jz3);
2016 /* Calculate squared distance and things based on it */
2017 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
2018 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
2019 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
2020 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
2021 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
2022 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
2023 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
2024 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
2025 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
2027 rinv11 = gmx_mm_invsqrt_pd(rsq11);
2028 rinv12 = gmx_mm_invsqrt_pd(rsq12);
2029 rinv13 = gmx_mm_invsqrt_pd(rsq13);
2030 rinv21 = gmx_mm_invsqrt_pd(rsq21);
2031 rinv22 = gmx_mm_invsqrt_pd(rsq22);
2032 rinv23 = gmx_mm_invsqrt_pd(rsq23);
2033 rinv31 = gmx_mm_invsqrt_pd(rsq31);
2034 rinv32 = gmx_mm_invsqrt_pd(rsq32);
2035 rinv33 = gmx_mm_invsqrt_pd(rsq33);
2037 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
2038 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
2039 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
2040 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
2041 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
2042 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
2043 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
2044 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
2045 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
2047 fjx1 = _mm_setzero_pd();
2048 fjy1 = _mm_setzero_pd();
2049 fjz1 = _mm_setzero_pd();
2050 fjx2 = _mm_setzero_pd();
2051 fjy2 = _mm_setzero_pd();
2052 fjz2 = _mm_setzero_pd();
2053 fjx3 = _mm_setzero_pd();
2054 fjy3 = _mm_setzero_pd();
2055 fjz3 = _mm_setzero_pd();
2057 /**************************
2058 * CALCULATE INTERACTIONS *
2059 **************************/
2061 if (gmx_mm_any_lt(rsq11,rcutoff2))
2064 r11 = _mm_mul_pd(rsq11,rinv11);
2066 /* EWALD ELECTROSTATICS */
2068 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2069 ewrt = _mm_mul_pd(r11,ewtabscale);
2070 ewitab = _mm_cvttpd_epi32(ewrt);
2072 eweps = _mm_frcz_pd(ewrt);
2074 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2076 twoeweps = _mm_add_pd(eweps,eweps);
2077 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2078 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2079 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
2081 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
2085 fscal = _mm_and_pd(fscal,cutoff_mask);
2087 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2089 /* Update vectorial force */
2090 fix1 = _mm_macc_pd(dx11,fscal,fix1);
2091 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
2092 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
2094 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
2095 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
2096 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
2100 /**************************
2101 * CALCULATE INTERACTIONS *
2102 **************************/
2104 if (gmx_mm_any_lt(rsq12,rcutoff2))
2107 r12 = _mm_mul_pd(rsq12,rinv12);
2109 /* EWALD ELECTROSTATICS */
2111 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2112 ewrt = _mm_mul_pd(r12,ewtabscale);
2113 ewitab = _mm_cvttpd_epi32(ewrt);
2115 eweps = _mm_frcz_pd(ewrt);
2117 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2119 twoeweps = _mm_add_pd(eweps,eweps);
2120 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2121 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2122 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
2124 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
2128 fscal = _mm_and_pd(fscal,cutoff_mask);
2130 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2132 /* Update vectorial force */
2133 fix1 = _mm_macc_pd(dx12,fscal,fix1);
2134 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
2135 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
2137 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
2138 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
2139 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
2143 /**************************
2144 * CALCULATE INTERACTIONS *
2145 **************************/
2147 if (gmx_mm_any_lt(rsq13,rcutoff2))
2150 r13 = _mm_mul_pd(rsq13,rinv13);
2152 /* EWALD ELECTROSTATICS */
2154 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2155 ewrt = _mm_mul_pd(r13,ewtabscale);
2156 ewitab = _mm_cvttpd_epi32(ewrt);
2158 eweps = _mm_frcz_pd(ewrt);
2160 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2162 twoeweps = _mm_add_pd(eweps,eweps);
2163 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2164 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2165 felec = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
2167 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
2171 fscal = _mm_and_pd(fscal,cutoff_mask);
2173 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2175 /* Update vectorial force */
2176 fix1 = _mm_macc_pd(dx13,fscal,fix1);
2177 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
2178 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
2180 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
2181 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
2182 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
2186 /**************************
2187 * CALCULATE INTERACTIONS *
2188 **************************/
2190 if (gmx_mm_any_lt(rsq21,rcutoff2))
2193 r21 = _mm_mul_pd(rsq21,rinv21);
2195 /* EWALD ELECTROSTATICS */
2197 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2198 ewrt = _mm_mul_pd(r21,ewtabscale);
2199 ewitab = _mm_cvttpd_epi32(ewrt);
2201 eweps = _mm_frcz_pd(ewrt);
2203 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2205 twoeweps = _mm_add_pd(eweps,eweps);
2206 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2207 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2208 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
2210 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
2214 fscal = _mm_and_pd(fscal,cutoff_mask);
2216 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2218 /* Update vectorial force */
2219 fix2 = _mm_macc_pd(dx21,fscal,fix2);
2220 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
2221 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
2223 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
2224 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
2225 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
2229 /**************************
2230 * CALCULATE INTERACTIONS *
2231 **************************/
2233 if (gmx_mm_any_lt(rsq22,rcutoff2))
2236 r22 = _mm_mul_pd(rsq22,rinv22);
2238 /* EWALD ELECTROSTATICS */
2240 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2241 ewrt = _mm_mul_pd(r22,ewtabscale);
2242 ewitab = _mm_cvttpd_epi32(ewrt);
2244 eweps = _mm_frcz_pd(ewrt);
2246 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2248 twoeweps = _mm_add_pd(eweps,eweps);
2249 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2250 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2251 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
2253 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
2257 fscal = _mm_and_pd(fscal,cutoff_mask);
2259 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2261 /* Update vectorial force */
2262 fix2 = _mm_macc_pd(dx22,fscal,fix2);
2263 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
2264 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
2266 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
2267 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
2268 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
2272 /**************************
2273 * CALCULATE INTERACTIONS *
2274 **************************/
2276 if (gmx_mm_any_lt(rsq23,rcutoff2))
2279 r23 = _mm_mul_pd(rsq23,rinv23);
2281 /* EWALD ELECTROSTATICS */
2283 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2284 ewrt = _mm_mul_pd(r23,ewtabscale);
2285 ewitab = _mm_cvttpd_epi32(ewrt);
2287 eweps = _mm_frcz_pd(ewrt);
2289 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2291 twoeweps = _mm_add_pd(eweps,eweps);
2292 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2293 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2294 felec = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
2296 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
2300 fscal = _mm_and_pd(fscal,cutoff_mask);
2302 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2304 /* Update vectorial force */
2305 fix2 = _mm_macc_pd(dx23,fscal,fix2);
2306 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
2307 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
2309 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
2310 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
2311 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
2315 /**************************
2316 * CALCULATE INTERACTIONS *
2317 **************************/
2319 if (gmx_mm_any_lt(rsq31,rcutoff2))
2322 r31 = _mm_mul_pd(rsq31,rinv31);
2324 /* EWALD ELECTROSTATICS */
2326 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2327 ewrt = _mm_mul_pd(r31,ewtabscale);
2328 ewitab = _mm_cvttpd_epi32(ewrt);
2330 eweps = _mm_frcz_pd(ewrt);
2332 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2334 twoeweps = _mm_add_pd(eweps,eweps);
2335 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2336 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2337 felec = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
2339 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
2343 fscal = _mm_and_pd(fscal,cutoff_mask);
2345 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2347 /* Update vectorial force */
2348 fix3 = _mm_macc_pd(dx31,fscal,fix3);
2349 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
2350 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
2352 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
2353 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
2354 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
2358 /**************************
2359 * CALCULATE INTERACTIONS *
2360 **************************/
2362 if (gmx_mm_any_lt(rsq32,rcutoff2))
2365 r32 = _mm_mul_pd(rsq32,rinv32);
2367 /* EWALD ELECTROSTATICS */
2369 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2370 ewrt = _mm_mul_pd(r32,ewtabscale);
2371 ewitab = _mm_cvttpd_epi32(ewrt);
2373 eweps = _mm_frcz_pd(ewrt);
2375 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2377 twoeweps = _mm_add_pd(eweps,eweps);
2378 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2379 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2380 felec = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
2382 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
2386 fscal = _mm_and_pd(fscal,cutoff_mask);
2388 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2390 /* Update vectorial force */
2391 fix3 = _mm_macc_pd(dx32,fscal,fix3);
2392 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
2393 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
2395 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
2396 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
2397 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
2401 /**************************
2402 * CALCULATE INTERACTIONS *
2403 **************************/
2405 if (gmx_mm_any_lt(rsq33,rcutoff2))
2408 r33 = _mm_mul_pd(rsq33,rinv33);
2410 /* EWALD ELECTROSTATICS */
2412 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2413 ewrt = _mm_mul_pd(r33,ewtabscale);
2414 ewitab = _mm_cvttpd_epi32(ewrt);
2416 eweps = _mm_frcz_pd(ewrt);
2418 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2420 twoeweps = _mm_add_pd(eweps,eweps);
2421 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2422 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2423 felec = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
2425 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
2429 fscal = _mm_and_pd(fscal,cutoff_mask);
2431 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2433 /* Update vectorial force */
2434 fix3 = _mm_macc_pd(dx33,fscal,fix3);
2435 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
2436 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
2438 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
2439 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
2440 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
2444 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA+DIM,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2446 /* Inner loop uses 378 flops */
2449 /* End of innermost loop */
2451 gmx_mm_update_iforce_3atom_swizzle_pd(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2452 f+i_coord_offset+DIM,fshift+i_shift_offset);
2454 /* Increment number of inner iterations */
2455 inneriter += j_index_end - j_index_start;
2457 /* Outer loop uses 18 flops */
2460 /* Increment number of outer iterations */
2463 /* Update outer/inner flops */
2465 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_F,outeriter*18 + inneriter*378);