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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/legacyheaders/types/simple.h"
46 #include "gromacs/math/vec.h"
47 #include "gromacs/legacyheaders/nrnb.h"
49 #include "gromacs/simd/math_x86_avx_128_fma_double.h"
50 #include "kernelutil_x86_avx_128_fma_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwNone_GeomW3W3_VF_avx_128_fma_double
54 * Electrostatics interaction: Ewald
55 * VdW interaction: None
56 * Geometry: Water3-Water3
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecEwSh_VdwNone_GeomW3W3_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_unused * gmx_restrict kernel_data,
67 t_nrnb * gmx_restrict nrnb)
69 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
70 * just 0 for non-waters.
71 * Suffixes A,B 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 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
85 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
87 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
88 int vdwjidx0A,vdwjidx0B;
89 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
90 int vdwjidx1A,vdwjidx1B;
91 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
92 int vdwjidx2A,vdwjidx2B;
93 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
94 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
95 __m128d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
96 __m128d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
97 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
98 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
99 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
100 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
101 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
102 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
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 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
134 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
135 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
137 jq0 = _mm_set1_pd(charge[inr+0]);
138 jq1 = _mm_set1_pd(charge[inr+1]);
139 jq2 = _mm_set1_pd(charge[inr+2]);
140 qq00 = _mm_mul_pd(iq0,jq0);
141 qq01 = _mm_mul_pd(iq0,jq1);
142 qq02 = _mm_mul_pd(iq0,jq2);
143 qq10 = _mm_mul_pd(iq1,jq0);
144 qq11 = _mm_mul_pd(iq1,jq1);
145 qq12 = _mm_mul_pd(iq1,jq2);
146 qq20 = _mm_mul_pd(iq2,jq0);
147 qq21 = _mm_mul_pd(iq2,jq1);
148 qq22 = _mm_mul_pd(iq2,jq2);
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,
179 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
181 fix0 = _mm_setzero_pd();
182 fiy0 = _mm_setzero_pd();
183 fiz0 = _mm_setzero_pd();
184 fix1 = _mm_setzero_pd();
185 fiy1 = _mm_setzero_pd();
186 fiz1 = _mm_setzero_pd();
187 fix2 = _mm_setzero_pd();
188 fiy2 = _mm_setzero_pd();
189 fiz2 = _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,x+j_coord_offsetB,
206 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
208 /* Calculate displacement vector */
209 dx00 = _mm_sub_pd(ix0,jx0);
210 dy00 = _mm_sub_pd(iy0,jy0);
211 dz00 = _mm_sub_pd(iz0,jz0);
212 dx01 = _mm_sub_pd(ix0,jx1);
213 dy01 = _mm_sub_pd(iy0,jy1);
214 dz01 = _mm_sub_pd(iz0,jz1);
215 dx02 = _mm_sub_pd(ix0,jx2);
216 dy02 = _mm_sub_pd(iy0,jy2);
217 dz02 = _mm_sub_pd(iz0,jz2);
218 dx10 = _mm_sub_pd(ix1,jx0);
219 dy10 = _mm_sub_pd(iy1,jy0);
220 dz10 = _mm_sub_pd(iz1,jz0);
221 dx11 = _mm_sub_pd(ix1,jx1);
222 dy11 = _mm_sub_pd(iy1,jy1);
223 dz11 = _mm_sub_pd(iz1,jz1);
224 dx12 = _mm_sub_pd(ix1,jx2);
225 dy12 = _mm_sub_pd(iy1,jy2);
226 dz12 = _mm_sub_pd(iz1,jz2);
227 dx20 = _mm_sub_pd(ix2,jx0);
228 dy20 = _mm_sub_pd(iy2,jy0);
229 dz20 = _mm_sub_pd(iz2,jz0);
230 dx21 = _mm_sub_pd(ix2,jx1);
231 dy21 = _mm_sub_pd(iy2,jy1);
232 dz21 = _mm_sub_pd(iz2,jz1);
233 dx22 = _mm_sub_pd(ix2,jx2);
234 dy22 = _mm_sub_pd(iy2,jy2);
235 dz22 = _mm_sub_pd(iz2,jz2);
237 /* Calculate squared distance and things based on it */
238 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
239 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
240 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
241 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
242 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
243 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
244 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
245 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
246 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
248 rinv00 = gmx_mm_invsqrt_pd(rsq00);
249 rinv01 = gmx_mm_invsqrt_pd(rsq01);
250 rinv02 = gmx_mm_invsqrt_pd(rsq02);
251 rinv10 = gmx_mm_invsqrt_pd(rsq10);
252 rinv11 = gmx_mm_invsqrt_pd(rsq11);
253 rinv12 = gmx_mm_invsqrt_pd(rsq12);
254 rinv20 = gmx_mm_invsqrt_pd(rsq20);
255 rinv21 = gmx_mm_invsqrt_pd(rsq21);
256 rinv22 = gmx_mm_invsqrt_pd(rsq22);
258 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
259 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
260 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
261 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
262 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
263 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
264 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
265 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
266 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
268 fjx0 = _mm_setzero_pd();
269 fjy0 = _mm_setzero_pd();
270 fjz0 = _mm_setzero_pd();
271 fjx1 = _mm_setzero_pd();
272 fjy1 = _mm_setzero_pd();
273 fjz1 = _mm_setzero_pd();
274 fjx2 = _mm_setzero_pd();
275 fjy2 = _mm_setzero_pd();
276 fjz2 = _mm_setzero_pd();
278 /**************************
279 * CALCULATE INTERACTIONS *
280 **************************/
282 if (gmx_mm_any_lt(rsq00,rcutoff2))
285 r00 = _mm_mul_pd(rsq00,rinv00);
287 /* EWALD ELECTROSTATICS */
289 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
290 ewrt = _mm_mul_pd(r00,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(qq00,_mm_sub_pd(_mm_sub_pd(rinv00,sh_ewald),velec));
308 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
310 cutoff_mask = _mm_cmplt_pd(rsq00,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 fix0 = _mm_macc_pd(dx00,fscal,fix0);
322 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
323 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
325 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
326 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
327 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
331 /**************************
332 * CALCULATE INTERACTIONS *
333 **************************/
335 if (gmx_mm_any_lt(rsq01,rcutoff2))
338 r01 = _mm_mul_pd(rsq01,rinv01);
340 /* EWALD ELECTROSTATICS */
342 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
343 ewrt = _mm_mul_pd(r01,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(qq01,_mm_sub_pd(_mm_sub_pd(rinv01,sh_ewald),velec));
361 felec = _mm_mul_pd(_mm_mul_pd(qq01,rinv01),_mm_sub_pd(rinvsq01,felec));
363 cutoff_mask = _mm_cmplt_pd(rsq01,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 fix0 = _mm_macc_pd(dx01,fscal,fix0);
375 fiy0 = _mm_macc_pd(dy01,fscal,fiy0);
376 fiz0 = _mm_macc_pd(dz01,fscal,fiz0);
378 fjx1 = _mm_macc_pd(dx01,fscal,fjx1);
379 fjy1 = _mm_macc_pd(dy01,fscal,fjy1);
380 fjz1 = _mm_macc_pd(dz01,fscal,fjz1);
384 /**************************
385 * CALCULATE INTERACTIONS *
386 **************************/
388 if (gmx_mm_any_lt(rsq02,rcutoff2))
391 r02 = _mm_mul_pd(rsq02,rinv02);
393 /* EWALD ELECTROSTATICS */
395 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
396 ewrt = _mm_mul_pd(r02,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(qq02,_mm_sub_pd(_mm_sub_pd(rinv02,sh_ewald),velec));
414 felec = _mm_mul_pd(_mm_mul_pd(qq02,rinv02),_mm_sub_pd(rinvsq02,felec));
416 cutoff_mask = _mm_cmplt_pd(rsq02,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 fix0 = _mm_macc_pd(dx02,fscal,fix0);
428 fiy0 = _mm_macc_pd(dy02,fscal,fiy0);
429 fiz0 = _mm_macc_pd(dz02,fscal,fiz0);
431 fjx2 = _mm_macc_pd(dx02,fscal,fjx2);
432 fjy2 = _mm_macc_pd(dy02,fscal,fjy2);
433 fjz2 = _mm_macc_pd(dz02,fscal,fjz2);
437 /**************************
438 * CALCULATE INTERACTIONS *
439 **************************/
441 if (gmx_mm_any_lt(rsq10,rcutoff2))
444 r10 = _mm_mul_pd(rsq10,rinv10);
446 /* EWALD ELECTROSTATICS */
448 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
449 ewrt = _mm_mul_pd(r10,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(qq10,_mm_sub_pd(_mm_sub_pd(rinv10,sh_ewald),velec));
467 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
469 cutoff_mask = _mm_cmplt_pd(rsq10,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 fix1 = _mm_macc_pd(dx10,fscal,fix1);
481 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
482 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
484 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
485 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
486 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
490 /**************************
491 * CALCULATE INTERACTIONS *
492 **************************/
494 if (gmx_mm_any_lt(rsq11,rcutoff2))
497 r11 = _mm_mul_pd(rsq11,rinv11);
499 /* EWALD ELECTROSTATICS */
501 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
502 ewrt = _mm_mul_pd(r11,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(qq11,_mm_sub_pd(_mm_sub_pd(rinv11,sh_ewald),velec));
520 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
522 cutoff_mask = _mm_cmplt_pd(rsq11,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 fix1 = _mm_macc_pd(dx11,fscal,fix1);
534 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
535 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
537 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
538 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
539 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
543 /**************************
544 * CALCULATE INTERACTIONS *
545 **************************/
547 if (gmx_mm_any_lt(rsq12,rcutoff2))
550 r12 = _mm_mul_pd(rsq12,rinv12);
552 /* EWALD ELECTROSTATICS */
554 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
555 ewrt = _mm_mul_pd(r12,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(qq12,_mm_sub_pd(_mm_sub_pd(rinv12,sh_ewald),velec));
573 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
575 cutoff_mask = _mm_cmplt_pd(rsq12,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 fix1 = _mm_macc_pd(dx12,fscal,fix1);
587 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
588 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
590 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
591 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
592 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
596 /**************************
597 * CALCULATE INTERACTIONS *
598 **************************/
600 if (gmx_mm_any_lt(rsq20,rcutoff2))
603 r20 = _mm_mul_pd(rsq20,rinv20);
605 /* EWALD ELECTROSTATICS */
607 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
608 ewrt = _mm_mul_pd(r20,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(qq20,_mm_sub_pd(_mm_sub_pd(rinv20,sh_ewald),velec));
626 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
628 cutoff_mask = _mm_cmplt_pd(rsq20,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 fix2 = _mm_macc_pd(dx20,fscal,fix2);
640 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
641 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
643 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
644 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
645 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
649 /**************************
650 * CALCULATE INTERACTIONS *
651 **************************/
653 if (gmx_mm_any_lt(rsq21,rcutoff2))
656 r21 = _mm_mul_pd(rsq21,rinv21);
658 /* EWALD ELECTROSTATICS */
660 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
661 ewrt = _mm_mul_pd(r21,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(qq21,_mm_sub_pd(_mm_sub_pd(rinv21,sh_ewald),velec));
679 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
681 cutoff_mask = _mm_cmplt_pd(rsq21,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 fix2 = _mm_macc_pd(dx21,fscal,fix2);
693 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
694 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
696 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
697 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
698 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
702 /**************************
703 * CALCULATE INTERACTIONS *
704 **************************/
706 if (gmx_mm_any_lt(rsq22,rcutoff2))
709 r22 = _mm_mul_pd(rsq22,rinv22);
711 /* EWALD ELECTROSTATICS */
713 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
714 ewrt = _mm_mul_pd(r22,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(qq22,_mm_sub_pd(_mm_sub_pd(rinv22,sh_ewald),velec));
732 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
734 cutoff_mask = _mm_cmplt_pd(rsq22,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 fix2 = _mm_macc_pd(dx22,fscal,fix2);
746 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
747 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
749 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
750 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
751 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
755 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
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,
768 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
770 /* Calculate displacement vector */
771 dx00 = _mm_sub_pd(ix0,jx0);
772 dy00 = _mm_sub_pd(iy0,jy0);
773 dz00 = _mm_sub_pd(iz0,jz0);
774 dx01 = _mm_sub_pd(ix0,jx1);
775 dy01 = _mm_sub_pd(iy0,jy1);
776 dz01 = _mm_sub_pd(iz0,jz1);
777 dx02 = _mm_sub_pd(ix0,jx2);
778 dy02 = _mm_sub_pd(iy0,jy2);
779 dz02 = _mm_sub_pd(iz0,jz2);
780 dx10 = _mm_sub_pd(ix1,jx0);
781 dy10 = _mm_sub_pd(iy1,jy0);
782 dz10 = _mm_sub_pd(iz1,jz0);
783 dx11 = _mm_sub_pd(ix1,jx1);
784 dy11 = _mm_sub_pd(iy1,jy1);
785 dz11 = _mm_sub_pd(iz1,jz1);
786 dx12 = _mm_sub_pd(ix1,jx2);
787 dy12 = _mm_sub_pd(iy1,jy2);
788 dz12 = _mm_sub_pd(iz1,jz2);
789 dx20 = _mm_sub_pd(ix2,jx0);
790 dy20 = _mm_sub_pd(iy2,jy0);
791 dz20 = _mm_sub_pd(iz2,jz0);
792 dx21 = _mm_sub_pd(ix2,jx1);
793 dy21 = _mm_sub_pd(iy2,jy1);
794 dz21 = _mm_sub_pd(iz2,jz1);
795 dx22 = _mm_sub_pd(ix2,jx2);
796 dy22 = _mm_sub_pd(iy2,jy2);
797 dz22 = _mm_sub_pd(iz2,jz2);
799 /* Calculate squared distance and things based on it */
800 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
801 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
802 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
803 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
804 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
805 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
806 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
807 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
808 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
810 rinv00 = gmx_mm_invsqrt_pd(rsq00);
811 rinv01 = gmx_mm_invsqrt_pd(rsq01);
812 rinv02 = gmx_mm_invsqrt_pd(rsq02);
813 rinv10 = gmx_mm_invsqrt_pd(rsq10);
814 rinv11 = gmx_mm_invsqrt_pd(rsq11);
815 rinv12 = gmx_mm_invsqrt_pd(rsq12);
816 rinv20 = gmx_mm_invsqrt_pd(rsq20);
817 rinv21 = gmx_mm_invsqrt_pd(rsq21);
818 rinv22 = gmx_mm_invsqrt_pd(rsq22);
820 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
821 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
822 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
823 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
824 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
825 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
826 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
827 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
828 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
830 fjx0 = _mm_setzero_pd();
831 fjy0 = _mm_setzero_pd();
832 fjz0 = _mm_setzero_pd();
833 fjx1 = _mm_setzero_pd();
834 fjy1 = _mm_setzero_pd();
835 fjz1 = _mm_setzero_pd();
836 fjx2 = _mm_setzero_pd();
837 fjy2 = _mm_setzero_pd();
838 fjz2 = _mm_setzero_pd();
840 /**************************
841 * CALCULATE INTERACTIONS *
842 **************************/
844 if (gmx_mm_any_lt(rsq00,rcutoff2))
847 r00 = _mm_mul_pd(rsq00,rinv00);
849 /* EWALD ELECTROSTATICS */
851 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
852 ewrt = _mm_mul_pd(r00,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(qq00,_mm_sub_pd(_mm_sub_pd(rinv00,sh_ewald),velec));
870 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
872 cutoff_mask = _mm_cmplt_pd(rsq00,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 fix0 = _mm_macc_pd(dx00,fscal,fix0);
887 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
888 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
890 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
891 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
892 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
896 /**************************
897 * CALCULATE INTERACTIONS *
898 **************************/
900 if (gmx_mm_any_lt(rsq01,rcutoff2))
903 r01 = _mm_mul_pd(rsq01,rinv01);
905 /* EWALD ELECTROSTATICS */
907 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
908 ewrt = _mm_mul_pd(r01,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(qq01,_mm_sub_pd(_mm_sub_pd(rinv01,sh_ewald),velec));
926 felec = _mm_mul_pd(_mm_mul_pd(qq01,rinv01),_mm_sub_pd(rinvsq01,felec));
928 cutoff_mask = _mm_cmplt_pd(rsq01,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 fix0 = _mm_macc_pd(dx01,fscal,fix0);
943 fiy0 = _mm_macc_pd(dy01,fscal,fiy0);
944 fiz0 = _mm_macc_pd(dz01,fscal,fiz0);
946 fjx1 = _mm_macc_pd(dx01,fscal,fjx1);
947 fjy1 = _mm_macc_pd(dy01,fscal,fjy1);
948 fjz1 = _mm_macc_pd(dz01,fscal,fjz1);
952 /**************************
953 * CALCULATE INTERACTIONS *
954 **************************/
956 if (gmx_mm_any_lt(rsq02,rcutoff2))
959 r02 = _mm_mul_pd(rsq02,rinv02);
961 /* EWALD ELECTROSTATICS */
963 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
964 ewrt = _mm_mul_pd(r02,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(qq02,_mm_sub_pd(_mm_sub_pd(rinv02,sh_ewald),velec));
982 felec = _mm_mul_pd(_mm_mul_pd(qq02,rinv02),_mm_sub_pd(rinvsq02,felec));
984 cutoff_mask = _mm_cmplt_pd(rsq02,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 fix0 = _mm_macc_pd(dx02,fscal,fix0);
999 fiy0 = _mm_macc_pd(dy02,fscal,fiy0);
1000 fiz0 = _mm_macc_pd(dz02,fscal,fiz0);
1002 fjx2 = _mm_macc_pd(dx02,fscal,fjx2);
1003 fjy2 = _mm_macc_pd(dy02,fscal,fjy2);
1004 fjz2 = _mm_macc_pd(dz02,fscal,fjz2);
1008 /**************************
1009 * CALCULATE INTERACTIONS *
1010 **************************/
1012 if (gmx_mm_any_lt(rsq10,rcutoff2))
1015 r10 = _mm_mul_pd(rsq10,rinv10);
1017 /* EWALD ELECTROSTATICS */
1019 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1020 ewrt = _mm_mul_pd(r10,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(qq10,_mm_sub_pd(_mm_sub_pd(rinv10,sh_ewald),velec));
1038 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
1040 cutoff_mask = _mm_cmplt_pd(rsq10,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 fix1 = _mm_macc_pd(dx10,fscal,fix1);
1055 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
1056 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
1058 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
1059 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
1060 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
1064 /**************************
1065 * CALCULATE INTERACTIONS *
1066 **************************/
1068 if (gmx_mm_any_lt(rsq11,rcutoff2))
1071 r11 = _mm_mul_pd(rsq11,rinv11);
1073 /* EWALD ELECTROSTATICS */
1075 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1076 ewrt = _mm_mul_pd(r11,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(qq11,_mm_sub_pd(_mm_sub_pd(rinv11,sh_ewald),velec));
1094 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
1096 cutoff_mask = _mm_cmplt_pd(rsq11,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 fix1 = _mm_macc_pd(dx11,fscal,fix1);
1111 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
1112 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
1114 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
1115 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
1116 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
1120 /**************************
1121 * CALCULATE INTERACTIONS *
1122 **************************/
1124 if (gmx_mm_any_lt(rsq12,rcutoff2))
1127 r12 = _mm_mul_pd(rsq12,rinv12);
1129 /* EWALD ELECTROSTATICS */
1131 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1132 ewrt = _mm_mul_pd(r12,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(qq12,_mm_sub_pd(_mm_sub_pd(rinv12,sh_ewald),velec));
1150 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
1152 cutoff_mask = _mm_cmplt_pd(rsq12,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 fix1 = _mm_macc_pd(dx12,fscal,fix1);
1167 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
1168 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
1170 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
1171 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
1172 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
1176 /**************************
1177 * CALCULATE INTERACTIONS *
1178 **************************/
1180 if (gmx_mm_any_lt(rsq20,rcutoff2))
1183 r20 = _mm_mul_pd(rsq20,rinv20);
1185 /* EWALD ELECTROSTATICS */
1187 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1188 ewrt = _mm_mul_pd(r20,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(qq20,_mm_sub_pd(_mm_sub_pd(rinv20,sh_ewald),velec));
1206 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1208 cutoff_mask = _mm_cmplt_pd(rsq20,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 fix2 = _mm_macc_pd(dx20,fscal,fix2);
1223 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
1224 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
1226 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
1227 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
1228 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
1232 /**************************
1233 * CALCULATE INTERACTIONS *
1234 **************************/
1236 if (gmx_mm_any_lt(rsq21,rcutoff2))
1239 r21 = _mm_mul_pd(rsq21,rinv21);
1241 /* EWALD ELECTROSTATICS */
1243 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1244 ewrt = _mm_mul_pd(r21,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(qq21,_mm_sub_pd(_mm_sub_pd(rinv21,sh_ewald),velec));
1262 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
1264 cutoff_mask = _mm_cmplt_pd(rsq21,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 fix2 = _mm_macc_pd(dx21,fscal,fix2);
1279 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
1280 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
1282 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
1283 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
1284 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
1288 /**************************
1289 * CALCULATE INTERACTIONS *
1290 **************************/
1292 if (gmx_mm_any_lt(rsq22,rcutoff2))
1295 r22 = _mm_mul_pd(rsq22,rinv22);
1297 /* EWALD ELECTROSTATICS */
1299 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1300 ewrt = _mm_mul_pd(r22,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(qq22,_mm_sub_pd(_mm_sub_pd(rinv22,sh_ewald),velec));
1318 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
1320 cutoff_mask = _mm_cmplt_pd(rsq22,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 fix2 = _mm_macc_pd(dx22,fscal,fix2);
1335 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
1336 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
1338 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
1339 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
1340 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
1344 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1346 /* Inner loop uses 441 flops */
1349 /* End of innermost loop */
1351 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1352 f+i_coord_offset,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_W3W3_VF,outeriter*19 + inneriter*441);
1372 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwNone_GeomW3W3_F_avx_128_fma_double
1373 * Electrostatics interaction: Ewald
1374 * VdW interaction: None
1375 * Geometry: Water3-Water3
1376 * Calculate force/pot: Force
1379 nb_kernel_ElecEwSh_VdwNone_GeomW3W3_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_unused * 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 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1404 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1406 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1407 int vdwjidx0A,vdwjidx0B;
1408 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1409 int vdwjidx1A,vdwjidx1B;
1410 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1411 int vdwjidx2A,vdwjidx2B;
1412 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1413 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1414 __m128d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1415 __m128d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1416 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1417 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1418 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1419 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1420 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1421 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
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 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
1453 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1454 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1456 jq0 = _mm_set1_pd(charge[inr+0]);
1457 jq1 = _mm_set1_pd(charge[inr+1]);
1458 jq2 = _mm_set1_pd(charge[inr+2]);
1459 qq00 = _mm_mul_pd(iq0,jq0);
1460 qq01 = _mm_mul_pd(iq0,jq1);
1461 qq02 = _mm_mul_pd(iq0,jq2);
1462 qq10 = _mm_mul_pd(iq1,jq0);
1463 qq11 = _mm_mul_pd(iq1,jq1);
1464 qq12 = _mm_mul_pd(iq1,jq2);
1465 qq20 = _mm_mul_pd(iq2,jq0);
1466 qq21 = _mm_mul_pd(iq2,jq1);
1467 qq22 = _mm_mul_pd(iq2,jq2);
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,
1498 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1500 fix0 = _mm_setzero_pd();
1501 fiy0 = _mm_setzero_pd();
1502 fiz0 = _mm_setzero_pd();
1503 fix1 = _mm_setzero_pd();
1504 fiy1 = _mm_setzero_pd();
1505 fiz1 = _mm_setzero_pd();
1506 fix2 = _mm_setzero_pd();
1507 fiy2 = _mm_setzero_pd();
1508 fiz2 = _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,x+j_coord_offsetB,
1522 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1524 /* Calculate displacement vector */
1525 dx00 = _mm_sub_pd(ix0,jx0);
1526 dy00 = _mm_sub_pd(iy0,jy0);
1527 dz00 = _mm_sub_pd(iz0,jz0);
1528 dx01 = _mm_sub_pd(ix0,jx1);
1529 dy01 = _mm_sub_pd(iy0,jy1);
1530 dz01 = _mm_sub_pd(iz0,jz1);
1531 dx02 = _mm_sub_pd(ix0,jx2);
1532 dy02 = _mm_sub_pd(iy0,jy2);
1533 dz02 = _mm_sub_pd(iz0,jz2);
1534 dx10 = _mm_sub_pd(ix1,jx0);
1535 dy10 = _mm_sub_pd(iy1,jy0);
1536 dz10 = _mm_sub_pd(iz1,jz0);
1537 dx11 = _mm_sub_pd(ix1,jx1);
1538 dy11 = _mm_sub_pd(iy1,jy1);
1539 dz11 = _mm_sub_pd(iz1,jz1);
1540 dx12 = _mm_sub_pd(ix1,jx2);
1541 dy12 = _mm_sub_pd(iy1,jy2);
1542 dz12 = _mm_sub_pd(iz1,jz2);
1543 dx20 = _mm_sub_pd(ix2,jx0);
1544 dy20 = _mm_sub_pd(iy2,jy0);
1545 dz20 = _mm_sub_pd(iz2,jz0);
1546 dx21 = _mm_sub_pd(ix2,jx1);
1547 dy21 = _mm_sub_pd(iy2,jy1);
1548 dz21 = _mm_sub_pd(iz2,jz1);
1549 dx22 = _mm_sub_pd(ix2,jx2);
1550 dy22 = _mm_sub_pd(iy2,jy2);
1551 dz22 = _mm_sub_pd(iz2,jz2);
1553 /* Calculate squared distance and things based on it */
1554 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1555 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1556 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1557 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1558 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1559 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1560 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1561 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1562 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1564 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1565 rinv01 = gmx_mm_invsqrt_pd(rsq01);
1566 rinv02 = gmx_mm_invsqrt_pd(rsq02);
1567 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1568 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1569 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1570 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1571 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1572 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1574 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1575 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
1576 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
1577 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1578 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1579 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1580 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1581 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1582 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1584 fjx0 = _mm_setzero_pd();
1585 fjy0 = _mm_setzero_pd();
1586 fjz0 = _mm_setzero_pd();
1587 fjx1 = _mm_setzero_pd();
1588 fjy1 = _mm_setzero_pd();
1589 fjz1 = _mm_setzero_pd();
1590 fjx2 = _mm_setzero_pd();
1591 fjy2 = _mm_setzero_pd();
1592 fjz2 = _mm_setzero_pd();
1594 /**************************
1595 * CALCULATE INTERACTIONS *
1596 **************************/
1598 if (gmx_mm_any_lt(rsq00,rcutoff2))
1601 r00 = _mm_mul_pd(rsq00,rinv00);
1603 /* EWALD ELECTROSTATICS */
1605 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1606 ewrt = _mm_mul_pd(r00,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(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
1619 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1623 fscal = _mm_and_pd(fscal,cutoff_mask);
1625 /* Update vectorial force */
1626 fix0 = _mm_macc_pd(dx00,fscal,fix0);
1627 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
1628 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
1630 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
1631 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
1632 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
1636 /**************************
1637 * CALCULATE INTERACTIONS *
1638 **************************/
1640 if (gmx_mm_any_lt(rsq01,rcutoff2))
1643 r01 = _mm_mul_pd(rsq01,rinv01);
1645 /* EWALD ELECTROSTATICS */
1647 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1648 ewrt = _mm_mul_pd(r01,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(qq01,rinv01),_mm_sub_pd(rinvsq01,felec));
1661 cutoff_mask = _mm_cmplt_pd(rsq01,rcutoff2);
1665 fscal = _mm_and_pd(fscal,cutoff_mask);
1667 /* Update vectorial force */
1668 fix0 = _mm_macc_pd(dx01,fscal,fix0);
1669 fiy0 = _mm_macc_pd(dy01,fscal,fiy0);
1670 fiz0 = _mm_macc_pd(dz01,fscal,fiz0);
1672 fjx1 = _mm_macc_pd(dx01,fscal,fjx1);
1673 fjy1 = _mm_macc_pd(dy01,fscal,fjy1);
1674 fjz1 = _mm_macc_pd(dz01,fscal,fjz1);
1678 /**************************
1679 * CALCULATE INTERACTIONS *
1680 **************************/
1682 if (gmx_mm_any_lt(rsq02,rcutoff2))
1685 r02 = _mm_mul_pd(rsq02,rinv02);
1687 /* EWALD ELECTROSTATICS */
1689 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1690 ewrt = _mm_mul_pd(r02,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(qq02,rinv02),_mm_sub_pd(rinvsq02,felec));
1703 cutoff_mask = _mm_cmplt_pd(rsq02,rcutoff2);
1707 fscal = _mm_and_pd(fscal,cutoff_mask);
1709 /* Update vectorial force */
1710 fix0 = _mm_macc_pd(dx02,fscal,fix0);
1711 fiy0 = _mm_macc_pd(dy02,fscal,fiy0);
1712 fiz0 = _mm_macc_pd(dz02,fscal,fiz0);
1714 fjx2 = _mm_macc_pd(dx02,fscal,fjx2);
1715 fjy2 = _mm_macc_pd(dy02,fscal,fjy2);
1716 fjz2 = _mm_macc_pd(dz02,fscal,fjz2);
1720 /**************************
1721 * CALCULATE INTERACTIONS *
1722 **************************/
1724 if (gmx_mm_any_lt(rsq10,rcutoff2))
1727 r10 = _mm_mul_pd(rsq10,rinv10);
1729 /* EWALD ELECTROSTATICS */
1731 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1732 ewrt = _mm_mul_pd(r10,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(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
1745 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
1749 fscal = _mm_and_pd(fscal,cutoff_mask);
1751 /* Update vectorial force */
1752 fix1 = _mm_macc_pd(dx10,fscal,fix1);
1753 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
1754 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
1756 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
1757 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
1758 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
1762 /**************************
1763 * CALCULATE INTERACTIONS *
1764 **************************/
1766 if (gmx_mm_any_lt(rsq11,rcutoff2))
1769 r11 = _mm_mul_pd(rsq11,rinv11);
1771 /* EWALD ELECTROSTATICS */
1773 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1774 ewrt = _mm_mul_pd(r11,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(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
1787 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
1791 fscal = _mm_and_pd(fscal,cutoff_mask);
1793 /* Update vectorial force */
1794 fix1 = _mm_macc_pd(dx11,fscal,fix1);
1795 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
1796 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
1798 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
1799 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
1800 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
1804 /**************************
1805 * CALCULATE INTERACTIONS *
1806 **************************/
1808 if (gmx_mm_any_lt(rsq12,rcutoff2))
1811 r12 = _mm_mul_pd(rsq12,rinv12);
1813 /* EWALD ELECTROSTATICS */
1815 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1816 ewrt = _mm_mul_pd(r12,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(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
1829 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
1833 fscal = _mm_and_pd(fscal,cutoff_mask);
1835 /* Update vectorial force */
1836 fix1 = _mm_macc_pd(dx12,fscal,fix1);
1837 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
1838 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
1840 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
1841 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
1842 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
1846 /**************************
1847 * CALCULATE INTERACTIONS *
1848 **************************/
1850 if (gmx_mm_any_lt(rsq20,rcutoff2))
1853 r20 = _mm_mul_pd(rsq20,rinv20);
1855 /* EWALD ELECTROSTATICS */
1857 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1858 ewrt = _mm_mul_pd(r20,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(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1871 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
1875 fscal = _mm_and_pd(fscal,cutoff_mask);
1877 /* Update vectorial force */
1878 fix2 = _mm_macc_pd(dx20,fscal,fix2);
1879 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
1880 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
1882 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
1883 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
1884 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
1888 /**************************
1889 * CALCULATE INTERACTIONS *
1890 **************************/
1892 if (gmx_mm_any_lt(rsq21,rcutoff2))
1895 r21 = _mm_mul_pd(rsq21,rinv21);
1897 /* EWALD ELECTROSTATICS */
1899 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1900 ewrt = _mm_mul_pd(r21,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(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
1913 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
1917 fscal = _mm_and_pd(fscal,cutoff_mask);
1919 /* Update vectorial force */
1920 fix2 = _mm_macc_pd(dx21,fscal,fix2);
1921 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
1922 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
1924 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
1925 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
1926 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
1930 /**************************
1931 * CALCULATE INTERACTIONS *
1932 **************************/
1934 if (gmx_mm_any_lt(rsq22,rcutoff2))
1937 r22 = _mm_mul_pd(rsq22,rinv22);
1939 /* EWALD ELECTROSTATICS */
1941 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1942 ewrt = _mm_mul_pd(r22,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(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
1955 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1959 fscal = _mm_and_pd(fscal,cutoff_mask);
1961 /* Update vectorial force */
1962 fix2 = _mm_macc_pd(dx22,fscal,fix2);
1963 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
1964 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
1966 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
1967 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
1968 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
1972 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
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,
1985 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1987 /* Calculate displacement vector */
1988 dx00 = _mm_sub_pd(ix0,jx0);
1989 dy00 = _mm_sub_pd(iy0,jy0);
1990 dz00 = _mm_sub_pd(iz0,jz0);
1991 dx01 = _mm_sub_pd(ix0,jx1);
1992 dy01 = _mm_sub_pd(iy0,jy1);
1993 dz01 = _mm_sub_pd(iz0,jz1);
1994 dx02 = _mm_sub_pd(ix0,jx2);
1995 dy02 = _mm_sub_pd(iy0,jy2);
1996 dz02 = _mm_sub_pd(iz0,jz2);
1997 dx10 = _mm_sub_pd(ix1,jx0);
1998 dy10 = _mm_sub_pd(iy1,jy0);
1999 dz10 = _mm_sub_pd(iz1,jz0);
2000 dx11 = _mm_sub_pd(ix1,jx1);
2001 dy11 = _mm_sub_pd(iy1,jy1);
2002 dz11 = _mm_sub_pd(iz1,jz1);
2003 dx12 = _mm_sub_pd(ix1,jx2);
2004 dy12 = _mm_sub_pd(iy1,jy2);
2005 dz12 = _mm_sub_pd(iz1,jz2);
2006 dx20 = _mm_sub_pd(ix2,jx0);
2007 dy20 = _mm_sub_pd(iy2,jy0);
2008 dz20 = _mm_sub_pd(iz2,jz0);
2009 dx21 = _mm_sub_pd(ix2,jx1);
2010 dy21 = _mm_sub_pd(iy2,jy1);
2011 dz21 = _mm_sub_pd(iz2,jz1);
2012 dx22 = _mm_sub_pd(ix2,jx2);
2013 dy22 = _mm_sub_pd(iy2,jy2);
2014 dz22 = _mm_sub_pd(iz2,jz2);
2016 /* Calculate squared distance and things based on it */
2017 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
2018 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
2019 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
2020 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
2021 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
2022 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
2023 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
2024 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
2025 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
2027 rinv00 = gmx_mm_invsqrt_pd(rsq00);
2028 rinv01 = gmx_mm_invsqrt_pd(rsq01);
2029 rinv02 = gmx_mm_invsqrt_pd(rsq02);
2030 rinv10 = gmx_mm_invsqrt_pd(rsq10);
2031 rinv11 = gmx_mm_invsqrt_pd(rsq11);
2032 rinv12 = gmx_mm_invsqrt_pd(rsq12);
2033 rinv20 = gmx_mm_invsqrt_pd(rsq20);
2034 rinv21 = gmx_mm_invsqrt_pd(rsq21);
2035 rinv22 = gmx_mm_invsqrt_pd(rsq22);
2037 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
2038 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
2039 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
2040 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
2041 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
2042 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
2043 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
2044 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
2045 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
2047 fjx0 = _mm_setzero_pd();
2048 fjy0 = _mm_setzero_pd();
2049 fjz0 = _mm_setzero_pd();
2050 fjx1 = _mm_setzero_pd();
2051 fjy1 = _mm_setzero_pd();
2052 fjz1 = _mm_setzero_pd();
2053 fjx2 = _mm_setzero_pd();
2054 fjy2 = _mm_setzero_pd();
2055 fjz2 = _mm_setzero_pd();
2057 /**************************
2058 * CALCULATE INTERACTIONS *
2059 **************************/
2061 if (gmx_mm_any_lt(rsq00,rcutoff2))
2064 r00 = _mm_mul_pd(rsq00,rinv00);
2066 /* EWALD ELECTROSTATICS */
2068 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2069 ewrt = _mm_mul_pd(r00,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(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
2081 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
2085 fscal = _mm_and_pd(fscal,cutoff_mask);
2087 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2089 /* Update vectorial force */
2090 fix0 = _mm_macc_pd(dx00,fscal,fix0);
2091 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
2092 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
2094 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
2095 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
2096 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
2100 /**************************
2101 * CALCULATE INTERACTIONS *
2102 **************************/
2104 if (gmx_mm_any_lt(rsq01,rcutoff2))
2107 r01 = _mm_mul_pd(rsq01,rinv01);
2109 /* EWALD ELECTROSTATICS */
2111 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2112 ewrt = _mm_mul_pd(r01,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(qq01,rinv01),_mm_sub_pd(rinvsq01,felec));
2124 cutoff_mask = _mm_cmplt_pd(rsq01,rcutoff2);
2128 fscal = _mm_and_pd(fscal,cutoff_mask);
2130 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2132 /* Update vectorial force */
2133 fix0 = _mm_macc_pd(dx01,fscal,fix0);
2134 fiy0 = _mm_macc_pd(dy01,fscal,fiy0);
2135 fiz0 = _mm_macc_pd(dz01,fscal,fiz0);
2137 fjx1 = _mm_macc_pd(dx01,fscal,fjx1);
2138 fjy1 = _mm_macc_pd(dy01,fscal,fjy1);
2139 fjz1 = _mm_macc_pd(dz01,fscal,fjz1);
2143 /**************************
2144 * CALCULATE INTERACTIONS *
2145 **************************/
2147 if (gmx_mm_any_lt(rsq02,rcutoff2))
2150 r02 = _mm_mul_pd(rsq02,rinv02);
2152 /* EWALD ELECTROSTATICS */
2154 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2155 ewrt = _mm_mul_pd(r02,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(qq02,rinv02),_mm_sub_pd(rinvsq02,felec));
2167 cutoff_mask = _mm_cmplt_pd(rsq02,rcutoff2);
2171 fscal = _mm_and_pd(fscal,cutoff_mask);
2173 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2175 /* Update vectorial force */
2176 fix0 = _mm_macc_pd(dx02,fscal,fix0);
2177 fiy0 = _mm_macc_pd(dy02,fscal,fiy0);
2178 fiz0 = _mm_macc_pd(dz02,fscal,fiz0);
2180 fjx2 = _mm_macc_pd(dx02,fscal,fjx2);
2181 fjy2 = _mm_macc_pd(dy02,fscal,fjy2);
2182 fjz2 = _mm_macc_pd(dz02,fscal,fjz2);
2186 /**************************
2187 * CALCULATE INTERACTIONS *
2188 **************************/
2190 if (gmx_mm_any_lt(rsq10,rcutoff2))
2193 r10 = _mm_mul_pd(rsq10,rinv10);
2195 /* EWALD ELECTROSTATICS */
2197 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2198 ewrt = _mm_mul_pd(r10,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(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
2210 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
2214 fscal = _mm_and_pd(fscal,cutoff_mask);
2216 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2218 /* Update vectorial force */
2219 fix1 = _mm_macc_pd(dx10,fscal,fix1);
2220 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
2221 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
2223 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
2224 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
2225 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
2229 /**************************
2230 * CALCULATE INTERACTIONS *
2231 **************************/
2233 if (gmx_mm_any_lt(rsq11,rcutoff2))
2236 r11 = _mm_mul_pd(rsq11,rinv11);
2238 /* EWALD ELECTROSTATICS */
2240 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2241 ewrt = _mm_mul_pd(r11,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(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
2253 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
2257 fscal = _mm_and_pd(fscal,cutoff_mask);
2259 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2261 /* Update vectorial force */
2262 fix1 = _mm_macc_pd(dx11,fscal,fix1);
2263 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
2264 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
2266 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
2267 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
2268 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
2272 /**************************
2273 * CALCULATE INTERACTIONS *
2274 **************************/
2276 if (gmx_mm_any_lt(rsq12,rcutoff2))
2279 r12 = _mm_mul_pd(rsq12,rinv12);
2281 /* EWALD ELECTROSTATICS */
2283 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2284 ewrt = _mm_mul_pd(r12,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(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
2296 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
2300 fscal = _mm_and_pd(fscal,cutoff_mask);
2302 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2304 /* Update vectorial force */
2305 fix1 = _mm_macc_pd(dx12,fscal,fix1);
2306 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
2307 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
2309 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
2310 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
2311 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
2315 /**************************
2316 * CALCULATE INTERACTIONS *
2317 **************************/
2319 if (gmx_mm_any_lt(rsq20,rcutoff2))
2322 r20 = _mm_mul_pd(rsq20,rinv20);
2324 /* EWALD ELECTROSTATICS */
2326 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2327 ewrt = _mm_mul_pd(r20,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(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
2339 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
2343 fscal = _mm_and_pd(fscal,cutoff_mask);
2345 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2347 /* Update vectorial force */
2348 fix2 = _mm_macc_pd(dx20,fscal,fix2);
2349 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
2350 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
2352 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
2353 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
2354 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
2358 /**************************
2359 * CALCULATE INTERACTIONS *
2360 **************************/
2362 if (gmx_mm_any_lt(rsq21,rcutoff2))
2365 r21 = _mm_mul_pd(rsq21,rinv21);
2367 /* EWALD ELECTROSTATICS */
2369 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2370 ewrt = _mm_mul_pd(r21,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(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
2382 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
2386 fscal = _mm_and_pd(fscal,cutoff_mask);
2388 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2390 /* Update vectorial force */
2391 fix2 = _mm_macc_pd(dx21,fscal,fix2);
2392 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
2393 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
2395 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
2396 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
2397 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
2401 /**************************
2402 * CALCULATE INTERACTIONS *
2403 **************************/
2405 if (gmx_mm_any_lt(rsq22,rcutoff2))
2408 r22 = _mm_mul_pd(rsq22,rinv22);
2410 /* EWALD ELECTROSTATICS */
2412 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2413 ewrt = _mm_mul_pd(r22,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(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
2425 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
2429 fscal = _mm_and_pd(fscal,cutoff_mask);
2431 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2433 /* Update vectorial force */
2434 fix2 = _mm_macc_pd(dx22,fscal,fix2);
2435 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
2436 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
2438 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
2439 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
2440 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
2444 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2446 /* Inner loop uses 378 flops */
2449 /* End of innermost loop */
2451 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2452 f+i_coord_offset,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_W3W3_F,outeriter*18 + inneriter*378);