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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_ElecEw_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_ElecEw_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_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 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 /* Avoid stupid compiler warnings */
158 /* Start outer loop over neighborlists */
159 for(iidx=0; iidx<nri; iidx++)
161 /* Load shift vector for this list */
162 i_shift_offset = DIM*shiftidx[iidx];
164 /* Load limits for loop over neighbors */
165 j_index_start = jindex[iidx];
166 j_index_end = jindex[iidx+1];
168 /* Get outer coordinate index */
170 i_coord_offset = DIM*inr;
172 /* Load i particle coords and add shift vector */
173 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
174 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
176 fix1 = _mm_setzero_pd();
177 fiy1 = _mm_setzero_pd();
178 fiz1 = _mm_setzero_pd();
179 fix2 = _mm_setzero_pd();
180 fiy2 = _mm_setzero_pd();
181 fiz2 = _mm_setzero_pd();
182 fix3 = _mm_setzero_pd();
183 fiy3 = _mm_setzero_pd();
184 fiz3 = _mm_setzero_pd();
186 /* Reset potential sums */
187 velecsum = _mm_setzero_pd();
189 /* Start inner kernel loop */
190 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
193 /* Get j neighbor index, and coordinate index */
196 j_coord_offsetA = DIM*jnrA;
197 j_coord_offsetB = DIM*jnrB;
199 /* load j atom coordinates */
200 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
201 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
203 /* Calculate displacement vector */
204 dx11 = _mm_sub_pd(ix1,jx1);
205 dy11 = _mm_sub_pd(iy1,jy1);
206 dz11 = _mm_sub_pd(iz1,jz1);
207 dx12 = _mm_sub_pd(ix1,jx2);
208 dy12 = _mm_sub_pd(iy1,jy2);
209 dz12 = _mm_sub_pd(iz1,jz2);
210 dx13 = _mm_sub_pd(ix1,jx3);
211 dy13 = _mm_sub_pd(iy1,jy3);
212 dz13 = _mm_sub_pd(iz1,jz3);
213 dx21 = _mm_sub_pd(ix2,jx1);
214 dy21 = _mm_sub_pd(iy2,jy1);
215 dz21 = _mm_sub_pd(iz2,jz1);
216 dx22 = _mm_sub_pd(ix2,jx2);
217 dy22 = _mm_sub_pd(iy2,jy2);
218 dz22 = _mm_sub_pd(iz2,jz2);
219 dx23 = _mm_sub_pd(ix2,jx3);
220 dy23 = _mm_sub_pd(iy2,jy3);
221 dz23 = _mm_sub_pd(iz2,jz3);
222 dx31 = _mm_sub_pd(ix3,jx1);
223 dy31 = _mm_sub_pd(iy3,jy1);
224 dz31 = _mm_sub_pd(iz3,jz1);
225 dx32 = _mm_sub_pd(ix3,jx2);
226 dy32 = _mm_sub_pd(iy3,jy2);
227 dz32 = _mm_sub_pd(iz3,jz2);
228 dx33 = _mm_sub_pd(ix3,jx3);
229 dy33 = _mm_sub_pd(iy3,jy3);
230 dz33 = _mm_sub_pd(iz3,jz3);
232 /* Calculate squared distance and things based on it */
233 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
234 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
235 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
236 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
237 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
238 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
239 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
240 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
241 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
243 rinv11 = gmx_mm_invsqrt_pd(rsq11);
244 rinv12 = gmx_mm_invsqrt_pd(rsq12);
245 rinv13 = gmx_mm_invsqrt_pd(rsq13);
246 rinv21 = gmx_mm_invsqrt_pd(rsq21);
247 rinv22 = gmx_mm_invsqrt_pd(rsq22);
248 rinv23 = gmx_mm_invsqrt_pd(rsq23);
249 rinv31 = gmx_mm_invsqrt_pd(rsq31);
250 rinv32 = gmx_mm_invsqrt_pd(rsq32);
251 rinv33 = gmx_mm_invsqrt_pd(rsq33);
253 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
254 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
255 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
256 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
257 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
258 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
259 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
260 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
261 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
263 fjx1 = _mm_setzero_pd();
264 fjy1 = _mm_setzero_pd();
265 fjz1 = _mm_setzero_pd();
266 fjx2 = _mm_setzero_pd();
267 fjy2 = _mm_setzero_pd();
268 fjz2 = _mm_setzero_pd();
269 fjx3 = _mm_setzero_pd();
270 fjy3 = _mm_setzero_pd();
271 fjz3 = _mm_setzero_pd();
273 /**************************
274 * CALCULATE INTERACTIONS *
275 **************************/
277 r11 = _mm_mul_pd(rsq11,rinv11);
279 /* EWALD ELECTROSTATICS */
281 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
282 ewrt = _mm_mul_pd(r11,ewtabscale);
283 ewitab = _mm_cvttpd_epi32(ewrt);
285 eweps = _mm_frcz_pd(ewrt);
287 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
289 twoeweps = _mm_add_pd(eweps,eweps);
290 ewitab = _mm_slli_epi32(ewitab,2);
291 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
292 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
293 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
294 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
295 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
296 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
297 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
298 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
299 velec = _mm_mul_pd(qq11,_mm_sub_pd(rinv11,velec));
300 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
302 /* Update potential sum for this i atom from the interaction with this j atom. */
303 velecsum = _mm_add_pd(velecsum,velec);
307 /* Update vectorial force */
308 fix1 = _mm_macc_pd(dx11,fscal,fix1);
309 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
310 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
312 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
313 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
314 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
316 /**************************
317 * CALCULATE INTERACTIONS *
318 **************************/
320 r12 = _mm_mul_pd(rsq12,rinv12);
322 /* EWALD ELECTROSTATICS */
324 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
325 ewrt = _mm_mul_pd(r12,ewtabscale);
326 ewitab = _mm_cvttpd_epi32(ewrt);
328 eweps = _mm_frcz_pd(ewrt);
330 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
332 twoeweps = _mm_add_pd(eweps,eweps);
333 ewitab = _mm_slli_epi32(ewitab,2);
334 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
335 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
336 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
337 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
338 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
339 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
340 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
341 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
342 velec = _mm_mul_pd(qq12,_mm_sub_pd(rinv12,velec));
343 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
345 /* Update potential sum for this i atom from the interaction with this j atom. */
346 velecsum = _mm_add_pd(velecsum,velec);
350 /* Update vectorial force */
351 fix1 = _mm_macc_pd(dx12,fscal,fix1);
352 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
353 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
355 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
356 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
357 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
359 /**************************
360 * CALCULATE INTERACTIONS *
361 **************************/
363 r13 = _mm_mul_pd(rsq13,rinv13);
365 /* EWALD ELECTROSTATICS */
367 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
368 ewrt = _mm_mul_pd(r13,ewtabscale);
369 ewitab = _mm_cvttpd_epi32(ewrt);
371 eweps = _mm_frcz_pd(ewrt);
373 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
375 twoeweps = _mm_add_pd(eweps,eweps);
376 ewitab = _mm_slli_epi32(ewitab,2);
377 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
378 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
379 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
380 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
381 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
382 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
383 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
384 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
385 velec = _mm_mul_pd(qq13,_mm_sub_pd(rinv13,velec));
386 felec = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
388 /* Update potential sum for this i atom from the interaction with this j atom. */
389 velecsum = _mm_add_pd(velecsum,velec);
393 /* Update vectorial force */
394 fix1 = _mm_macc_pd(dx13,fscal,fix1);
395 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
396 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
398 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
399 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
400 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
402 /**************************
403 * CALCULATE INTERACTIONS *
404 **************************/
406 r21 = _mm_mul_pd(rsq21,rinv21);
408 /* EWALD ELECTROSTATICS */
410 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
411 ewrt = _mm_mul_pd(r21,ewtabscale);
412 ewitab = _mm_cvttpd_epi32(ewrt);
414 eweps = _mm_frcz_pd(ewrt);
416 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
418 twoeweps = _mm_add_pd(eweps,eweps);
419 ewitab = _mm_slli_epi32(ewitab,2);
420 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
421 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
422 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
423 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
424 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
425 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
426 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
427 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
428 velec = _mm_mul_pd(qq21,_mm_sub_pd(rinv21,velec));
429 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
431 /* Update potential sum for this i atom from the interaction with this j atom. */
432 velecsum = _mm_add_pd(velecsum,velec);
436 /* Update vectorial force */
437 fix2 = _mm_macc_pd(dx21,fscal,fix2);
438 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
439 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
441 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
442 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
443 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
445 /**************************
446 * CALCULATE INTERACTIONS *
447 **************************/
449 r22 = _mm_mul_pd(rsq22,rinv22);
451 /* EWALD ELECTROSTATICS */
453 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
454 ewrt = _mm_mul_pd(r22,ewtabscale);
455 ewitab = _mm_cvttpd_epi32(ewrt);
457 eweps = _mm_frcz_pd(ewrt);
459 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
461 twoeweps = _mm_add_pd(eweps,eweps);
462 ewitab = _mm_slli_epi32(ewitab,2);
463 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
464 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
465 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
466 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
467 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
468 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
469 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
470 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
471 velec = _mm_mul_pd(qq22,_mm_sub_pd(rinv22,velec));
472 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
474 /* Update potential sum for this i atom from the interaction with this j atom. */
475 velecsum = _mm_add_pd(velecsum,velec);
479 /* Update vectorial force */
480 fix2 = _mm_macc_pd(dx22,fscal,fix2);
481 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
482 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
484 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
485 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
486 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
488 /**************************
489 * CALCULATE INTERACTIONS *
490 **************************/
492 r23 = _mm_mul_pd(rsq23,rinv23);
494 /* EWALD ELECTROSTATICS */
496 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
497 ewrt = _mm_mul_pd(r23,ewtabscale);
498 ewitab = _mm_cvttpd_epi32(ewrt);
500 eweps = _mm_frcz_pd(ewrt);
502 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
504 twoeweps = _mm_add_pd(eweps,eweps);
505 ewitab = _mm_slli_epi32(ewitab,2);
506 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
507 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
508 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
509 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
510 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
511 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
512 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
513 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
514 velec = _mm_mul_pd(qq23,_mm_sub_pd(rinv23,velec));
515 felec = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
517 /* Update potential sum for this i atom from the interaction with this j atom. */
518 velecsum = _mm_add_pd(velecsum,velec);
522 /* Update vectorial force */
523 fix2 = _mm_macc_pd(dx23,fscal,fix2);
524 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
525 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
527 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
528 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
529 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
531 /**************************
532 * CALCULATE INTERACTIONS *
533 **************************/
535 r31 = _mm_mul_pd(rsq31,rinv31);
537 /* EWALD ELECTROSTATICS */
539 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
540 ewrt = _mm_mul_pd(r31,ewtabscale);
541 ewitab = _mm_cvttpd_epi32(ewrt);
543 eweps = _mm_frcz_pd(ewrt);
545 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
547 twoeweps = _mm_add_pd(eweps,eweps);
548 ewitab = _mm_slli_epi32(ewitab,2);
549 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
550 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
551 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
552 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
553 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
554 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
555 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
556 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
557 velec = _mm_mul_pd(qq31,_mm_sub_pd(rinv31,velec));
558 felec = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
560 /* Update potential sum for this i atom from the interaction with this j atom. */
561 velecsum = _mm_add_pd(velecsum,velec);
565 /* Update vectorial force */
566 fix3 = _mm_macc_pd(dx31,fscal,fix3);
567 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
568 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
570 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
571 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
572 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
574 /**************************
575 * CALCULATE INTERACTIONS *
576 **************************/
578 r32 = _mm_mul_pd(rsq32,rinv32);
580 /* EWALD ELECTROSTATICS */
582 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
583 ewrt = _mm_mul_pd(r32,ewtabscale);
584 ewitab = _mm_cvttpd_epi32(ewrt);
586 eweps = _mm_frcz_pd(ewrt);
588 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
590 twoeweps = _mm_add_pd(eweps,eweps);
591 ewitab = _mm_slli_epi32(ewitab,2);
592 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
593 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
594 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
595 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
596 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
597 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
598 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
599 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
600 velec = _mm_mul_pd(qq32,_mm_sub_pd(rinv32,velec));
601 felec = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
603 /* Update potential sum for this i atom from the interaction with this j atom. */
604 velecsum = _mm_add_pd(velecsum,velec);
608 /* Update vectorial force */
609 fix3 = _mm_macc_pd(dx32,fscal,fix3);
610 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
611 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
613 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
614 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
615 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
617 /**************************
618 * CALCULATE INTERACTIONS *
619 **************************/
621 r33 = _mm_mul_pd(rsq33,rinv33);
623 /* EWALD ELECTROSTATICS */
625 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
626 ewrt = _mm_mul_pd(r33,ewtabscale);
627 ewitab = _mm_cvttpd_epi32(ewrt);
629 eweps = _mm_frcz_pd(ewrt);
631 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
633 twoeweps = _mm_add_pd(eweps,eweps);
634 ewitab = _mm_slli_epi32(ewitab,2);
635 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
636 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
637 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
638 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
639 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
640 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
641 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
642 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
643 velec = _mm_mul_pd(qq33,_mm_sub_pd(rinv33,velec));
644 felec = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
646 /* Update potential sum for this i atom from the interaction with this j atom. */
647 velecsum = _mm_add_pd(velecsum,velec);
651 /* Update vectorial force */
652 fix3 = _mm_macc_pd(dx33,fscal,fix3);
653 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
654 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
656 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
657 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
658 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
660 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);
662 /* Inner loop uses 396 flops */
669 j_coord_offsetA = DIM*jnrA;
671 /* load j atom coordinates */
672 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA+DIM,
673 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
675 /* Calculate displacement vector */
676 dx11 = _mm_sub_pd(ix1,jx1);
677 dy11 = _mm_sub_pd(iy1,jy1);
678 dz11 = _mm_sub_pd(iz1,jz1);
679 dx12 = _mm_sub_pd(ix1,jx2);
680 dy12 = _mm_sub_pd(iy1,jy2);
681 dz12 = _mm_sub_pd(iz1,jz2);
682 dx13 = _mm_sub_pd(ix1,jx3);
683 dy13 = _mm_sub_pd(iy1,jy3);
684 dz13 = _mm_sub_pd(iz1,jz3);
685 dx21 = _mm_sub_pd(ix2,jx1);
686 dy21 = _mm_sub_pd(iy2,jy1);
687 dz21 = _mm_sub_pd(iz2,jz1);
688 dx22 = _mm_sub_pd(ix2,jx2);
689 dy22 = _mm_sub_pd(iy2,jy2);
690 dz22 = _mm_sub_pd(iz2,jz2);
691 dx23 = _mm_sub_pd(ix2,jx3);
692 dy23 = _mm_sub_pd(iy2,jy3);
693 dz23 = _mm_sub_pd(iz2,jz3);
694 dx31 = _mm_sub_pd(ix3,jx1);
695 dy31 = _mm_sub_pd(iy3,jy1);
696 dz31 = _mm_sub_pd(iz3,jz1);
697 dx32 = _mm_sub_pd(ix3,jx2);
698 dy32 = _mm_sub_pd(iy3,jy2);
699 dz32 = _mm_sub_pd(iz3,jz2);
700 dx33 = _mm_sub_pd(ix3,jx3);
701 dy33 = _mm_sub_pd(iy3,jy3);
702 dz33 = _mm_sub_pd(iz3,jz3);
704 /* Calculate squared distance and things based on it */
705 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
706 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
707 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
708 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
709 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
710 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
711 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
712 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
713 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
715 rinv11 = gmx_mm_invsqrt_pd(rsq11);
716 rinv12 = gmx_mm_invsqrt_pd(rsq12);
717 rinv13 = gmx_mm_invsqrt_pd(rsq13);
718 rinv21 = gmx_mm_invsqrt_pd(rsq21);
719 rinv22 = gmx_mm_invsqrt_pd(rsq22);
720 rinv23 = gmx_mm_invsqrt_pd(rsq23);
721 rinv31 = gmx_mm_invsqrt_pd(rsq31);
722 rinv32 = gmx_mm_invsqrt_pd(rsq32);
723 rinv33 = gmx_mm_invsqrt_pd(rsq33);
725 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
726 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
727 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
728 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
729 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
730 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
731 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
732 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
733 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
735 fjx1 = _mm_setzero_pd();
736 fjy1 = _mm_setzero_pd();
737 fjz1 = _mm_setzero_pd();
738 fjx2 = _mm_setzero_pd();
739 fjy2 = _mm_setzero_pd();
740 fjz2 = _mm_setzero_pd();
741 fjx3 = _mm_setzero_pd();
742 fjy3 = _mm_setzero_pd();
743 fjz3 = _mm_setzero_pd();
745 /**************************
746 * CALCULATE INTERACTIONS *
747 **************************/
749 r11 = _mm_mul_pd(rsq11,rinv11);
751 /* EWALD ELECTROSTATICS */
753 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
754 ewrt = _mm_mul_pd(r11,ewtabscale);
755 ewitab = _mm_cvttpd_epi32(ewrt);
757 eweps = _mm_frcz_pd(ewrt);
759 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
761 twoeweps = _mm_add_pd(eweps,eweps);
762 ewitab = _mm_slli_epi32(ewitab,2);
763 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
764 ewtabD = _mm_setzero_pd();
765 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
766 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
767 ewtabFn = _mm_setzero_pd();
768 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
769 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
770 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
771 velec = _mm_mul_pd(qq11,_mm_sub_pd(rinv11,velec));
772 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
774 /* Update potential sum for this i atom from the interaction with this j atom. */
775 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
776 velecsum = _mm_add_pd(velecsum,velec);
780 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
782 /* Update vectorial force */
783 fix1 = _mm_macc_pd(dx11,fscal,fix1);
784 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
785 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
787 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
788 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
789 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
791 /**************************
792 * CALCULATE INTERACTIONS *
793 **************************/
795 r12 = _mm_mul_pd(rsq12,rinv12);
797 /* EWALD ELECTROSTATICS */
799 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
800 ewrt = _mm_mul_pd(r12,ewtabscale);
801 ewitab = _mm_cvttpd_epi32(ewrt);
803 eweps = _mm_frcz_pd(ewrt);
805 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
807 twoeweps = _mm_add_pd(eweps,eweps);
808 ewitab = _mm_slli_epi32(ewitab,2);
809 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
810 ewtabD = _mm_setzero_pd();
811 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
812 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
813 ewtabFn = _mm_setzero_pd();
814 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
815 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
816 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
817 velec = _mm_mul_pd(qq12,_mm_sub_pd(rinv12,velec));
818 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
820 /* Update potential sum for this i atom from the interaction with this j atom. */
821 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
822 velecsum = _mm_add_pd(velecsum,velec);
826 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
828 /* Update vectorial force */
829 fix1 = _mm_macc_pd(dx12,fscal,fix1);
830 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
831 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
833 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
834 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
835 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
837 /**************************
838 * CALCULATE INTERACTIONS *
839 **************************/
841 r13 = _mm_mul_pd(rsq13,rinv13);
843 /* EWALD ELECTROSTATICS */
845 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
846 ewrt = _mm_mul_pd(r13,ewtabscale);
847 ewitab = _mm_cvttpd_epi32(ewrt);
849 eweps = _mm_frcz_pd(ewrt);
851 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
853 twoeweps = _mm_add_pd(eweps,eweps);
854 ewitab = _mm_slli_epi32(ewitab,2);
855 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
856 ewtabD = _mm_setzero_pd();
857 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
858 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
859 ewtabFn = _mm_setzero_pd();
860 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
861 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
862 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
863 velec = _mm_mul_pd(qq13,_mm_sub_pd(rinv13,velec));
864 felec = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
866 /* Update potential sum for this i atom from the interaction with this j atom. */
867 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
868 velecsum = _mm_add_pd(velecsum,velec);
872 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
874 /* Update vectorial force */
875 fix1 = _mm_macc_pd(dx13,fscal,fix1);
876 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
877 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
879 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
880 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
881 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
883 /**************************
884 * CALCULATE INTERACTIONS *
885 **************************/
887 r21 = _mm_mul_pd(rsq21,rinv21);
889 /* EWALD ELECTROSTATICS */
891 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
892 ewrt = _mm_mul_pd(r21,ewtabscale);
893 ewitab = _mm_cvttpd_epi32(ewrt);
895 eweps = _mm_frcz_pd(ewrt);
897 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
899 twoeweps = _mm_add_pd(eweps,eweps);
900 ewitab = _mm_slli_epi32(ewitab,2);
901 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
902 ewtabD = _mm_setzero_pd();
903 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
904 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
905 ewtabFn = _mm_setzero_pd();
906 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
907 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
908 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
909 velec = _mm_mul_pd(qq21,_mm_sub_pd(rinv21,velec));
910 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
912 /* Update potential sum for this i atom from the interaction with this j atom. */
913 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
914 velecsum = _mm_add_pd(velecsum,velec);
918 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
920 /* Update vectorial force */
921 fix2 = _mm_macc_pd(dx21,fscal,fix2);
922 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
923 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
925 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
926 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
927 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
929 /**************************
930 * CALCULATE INTERACTIONS *
931 **************************/
933 r22 = _mm_mul_pd(rsq22,rinv22);
935 /* EWALD ELECTROSTATICS */
937 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
938 ewrt = _mm_mul_pd(r22,ewtabscale);
939 ewitab = _mm_cvttpd_epi32(ewrt);
941 eweps = _mm_frcz_pd(ewrt);
943 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
945 twoeweps = _mm_add_pd(eweps,eweps);
946 ewitab = _mm_slli_epi32(ewitab,2);
947 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
948 ewtabD = _mm_setzero_pd();
949 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
950 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
951 ewtabFn = _mm_setzero_pd();
952 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
953 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
954 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
955 velec = _mm_mul_pd(qq22,_mm_sub_pd(rinv22,velec));
956 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
958 /* Update potential sum for this i atom from the interaction with this j atom. */
959 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
960 velecsum = _mm_add_pd(velecsum,velec);
964 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
966 /* Update vectorial force */
967 fix2 = _mm_macc_pd(dx22,fscal,fix2);
968 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
969 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
971 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
972 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
973 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
975 /**************************
976 * CALCULATE INTERACTIONS *
977 **************************/
979 r23 = _mm_mul_pd(rsq23,rinv23);
981 /* EWALD ELECTROSTATICS */
983 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
984 ewrt = _mm_mul_pd(r23,ewtabscale);
985 ewitab = _mm_cvttpd_epi32(ewrt);
987 eweps = _mm_frcz_pd(ewrt);
989 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
991 twoeweps = _mm_add_pd(eweps,eweps);
992 ewitab = _mm_slli_epi32(ewitab,2);
993 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
994 ewtabD = _mm_setzero_pd();
995 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
996 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
997 ewtabFn = _mm_setzero_pd();
998 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
999 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
1000 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
1001 velec = _mm_mul_pd(qq23,_mm_sub_pd(rinv23,velec));
1002 felec = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
1004 /* Update potential sum for this i atom from the interaction with this j atom. */
1005 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1006 velecsum = _mm_add_pd(velecsum,velec);
1010 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1012 /* Update vectorial force */
1013 fix2 = _mm_macc_pd(dx23,fscal,fix2);
1014 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
1015 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
1017 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
1018 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
1019 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
1021 /**************************
1022 * CALCULATE INTERACTIONS *
1023 **************************/
1025 r31 = _mm_mul_pd(rsq31,rinv31);
1027 /* EWALD ELECTROSTATICS */
1029 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1030 ewrt = _mm_mul_pd(r31,ewtabscale);
1031 ewitab = _mm_cvttpd_epi32(ewrt);
1033 eweps = _mm_frcz_pd(ewrt);
1035 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1037 twoeweps = _mm_add_pd(eweps,eweps);
1038 ewitab = _mm_slli_epi32(ewitab,2);
1039 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1040 ewtabD = _mm_setzero_pd();
1041 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1042 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
1043 ewtabFn = _mm_setzero_pd();
1044 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1045 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
1046 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
1047 velec = _mm_mul_pd(qq31,_mm_sub_pd(rinv31,velec));
1048 felec = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
1050 /* Update potential sum for this i atom from the interaction with this j atom. */
1051 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1052 velecsum = _mm_add_pd(velecsum,velec);
1056 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1058 /* Update vectorial force */
1059 fix3 = _mm_macc_pd(dx31,fscal,fix3);
1060 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
1061 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
1063 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
1064 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
1065 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
1067 /**************************
1068 * CALCULATE INTERACTIONS *
1069 **************************/
1071 r32 = _mm_mul_pd(rsq32,rinv32);
1073 /* EWALD ELECTROSTATICS */
1075 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1076 ewrt = _mm_mul_pd(r32,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(qq32,_mm_sub_pd(rinv32,velec));
1094 felec = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
1096 /* Update potential sum for this i atom from the interaction with this j atom. */
1097 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1098 velecsum = _mm_add_pd(velecsum,velec);
1102 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1104 /* Update vectorial force */
1105 fix3 = _mm_macc_pd(dx32,fscal,fix3);
1106 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
1107 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
1109 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
1110 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
1111 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
1113 /**************************
1114 * CALCULATE INTERACTIONS *
1115 **************************/
1117 r33 = _mm_mul_pd(rsq33,rinv33);
1119 /* EWALD ELECTROSTATICS */
1121 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1122 ewrt = _mm_mul_pd(r33,ewtabscale);
1123 ewitab = _mm_cvttpd_epi32(ewrt);
1125 eweps = _mm_frcz_pd(ewrt);
1127 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1129 twoeweps = _mm_add_pd(eweps,eweps);
1130 ewitab = _mm_slli_epi32(ewitab,2);
1131 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1132 ewtabD = _mm_setzero_pd();
1133 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1134 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
1135 ewtabFn = _mm_setzero_pd();
1136 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1137 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
1138 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
1139 velec = _mm_mul_pd(qq33,_mm_sub_pd(rinv33,velec));
1140 felec = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
1142 /* Update potential sum for this i atom from the interaction with this j atom. */
1143 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1144 velecsum = _mm_add_pd(velecsum,velec);
1148 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1150 /* Update vectorial force */
1151 fix3 = _mm_macc_pd(dx33,fscal,fix3);
1152 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
1153 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
1155 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
1156 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
1157 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
1159 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA+DIM,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1161 /* Inner loop uses 396 flops */
1164 /* End of innermost loop */
1166 gmx_mm_update_iforce_3atom_swizzle_pd(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1167 f+i_coord_offset+DIM,fshift+i_shift_offset);
1170 /* Update potential energies */
1171 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1173 /* Increment number of inner iterations */
1174 inneriter += j_index_end - j_index_start;
1176 /* Outer loop uses 19 flops */
1179 /* Increment number of outer iterations */
1182 /* Update outer/inner flops */
1184 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_VF,outeriter*19 + inneriter*396);
1187 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwNone_GeomW4W4_F_avx_128_fma_double
1188 * Electrostatics interaction: Ewald
1189 * VdW interaction: None
1190 * Geometry: Water4-Water4
1191 * Calculate force/pot: Force
1194 nb_kernel_ElecEw_VdwNone_GeomW4W4_F_avx_128_fma_double
1195 (t_nblist * gmx_restrict nlist,
1196 rvec * gmx_restrict xx,
1197 rvec * gmx_restrict ff,
1198 t_forcerec * gmx_restrict fr,
1199 t_mdatoms * gmx_restrict mdatoms,
1200 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1201 t_nrnb * gmx_restrict nrnb)
1203 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1204 * just 0 for non-waters.
1205 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1206 * jnr indices corresponding to data put in the four positions in the SIMD register.
1208 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1209 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1211 int j_coord_offsetA,j_coord_offsetB;
1212 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1213 real rcutoff_scalar;
1214 real *shiftvec,*fshift,*x,*f;
1215 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1217 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1219 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1221 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1222 int vdwjidx1A,vdwjidx1B;
1223 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1224 int vdwjidx2A,vdwjidx2B;
1225 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1226 int vdwjidx3A,vdwjidx3B;
1227 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1228 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1229 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1230 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1231 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1232 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1233 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1234 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1235 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1236 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1237 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
1240 __m128d ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1242 __m128d dummy_mask,cutoff_mask;
1243 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1244 __m128d one = _mm_set1_pd(1.0);
1245 __m128d two = _mm_set1_pd(2.0);
1251 jindex = nlist->jindex;
1253 shiftidx = nlist->shift;
1255 shiftvec = fr->shift_vec[0];
1256 fshift = fr->fshift[0];
1257 facel = _mm_set1_pd(fr->epsfac);
1258 charge = mdatoms->chargeA;
1260 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
1261 ewtab = fr->ic->tabq_coul_F;
1262 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
1263 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
1265 /* Setup water-specific parameters */
1266 inr = nlist->iinr[0];
1267 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1268 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1269 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
1271 jq1 = _mm_set1_pd(charge[inr+1]);
1272 jq2 = _mm_set1_pd(charge[inr+2]);
1273 jq3 = _mm_set1_pd(charge[inr+3]);
1274 qq11 = _mm_mul_pd(iq1,jq1);
1275 qq12 = _mm_mul_pd(iq1,jq2);
1276 qq13 = _mm_mul_pd(iq1,jq3);
1277 qq21 = _mm_mul_pd(iq2,jq1);
1278 qq22 = _mm_mul_pd(iq2,jq2);
1279 qq23 = _mm_mul_pd(iq2,jq3);
1280 qq31 = _mm_mul_pd(iq3,jq1);
1281 qq32 = _mm_mul_pd(iq3,jq2);
1282 qq33 = _mm_mul_pd(iq3,jq3);
1284 /* Avoid stupid compiler warnings */
1286 j_coord_offsetA = 0;
1287 j_coord_offsetB = 0;
1292 /* Start outer loop over neighborlists */
1293 for(iidx=0; iidx<nri; iidx++)
1295 /* Load shift vector for this list */
1296 i_shift_offset = DIM*shiftidx[iidx];
1298 /* Load limits for loop over neighbors */
1299 j_index_start = jindex[iidx];
1300 j_index_end = jindex[iidx+1];
1302 /* Get outer coordinate index */
1304 i_coord_offset = DIM*inr;
1306 /* Load i particle coords and add shift vector */
1307 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
1308 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1310 fix1 = _mm_setzero_pd();
1311 fiy1 = _mm_setzero_pd();
1312 fiz1 = _mm_setzero_pd();
1313 fix2 = _mm_setzero_pd();
1314 fiy2 = _mm_setzero_pd();
1315 fiz2 = _mm_setzero_pd();
1316 fix3 = _mm_setzero_pd();
1317 fiy3 = _mm_setzero_pd();
1318 fiz3 = _mm_setzero_pd();
1320 /* Start inner kernel loop */
1321 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1324 /* Get j neighbor index, and coordinate index */
1326 jnrB = jjnr[jidx+1];
1327 j_coord_offsetA = DIM*jnrA;
1328 j_coord_offsetB = DIM*jnrB;
1330 /* load j atom coordinates */
1331 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
1332 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1334 /* Calculate displacement vector */
1335 dx11 = _mm_sub_pd(ix1,jx1);
1336 dy11 = _mm_sub_pd(iy1,jy1);
1337 dz11 = _mm_sub_pd(iz1,jz1);
1338 dx12 = _mm_sub_pd(ix1,jx2);
1339 dy12 = _mm_sub_pd(iy1,jy2);
1340 dz12 = _mm_sub_pd(iz1,jz2);
1341 dx13 = _mm_sub_pd(ix1,jx3);
1342 dy13 = _mm_sub_pd(iy1,jy3);
1343 dz13 = _mm_sub_pd(iz1,jz3);
1344 dx21 = _mm_sub_pd(ix2,jx1);
1345 dy21 = _mm_sub_pd(iy2,jy1);
1346 dz21 = _mm_sub_pd(iz2,jz1);
1347 dx22 = _mm_sub_pd(ix2,jx2);
1348 dy22 = _mm_sub_pd(iy2,jy2);
1349 dz22 = _mm_sub_pd(iz2,jz2);
1350 dx23 = _mm_sub_pd(ix2,jx3);
1351 dy23 = _mm_sub_pd(iy2,jy3);
1352 dz23 = _mm_sub_pd(iz2,jz3);
1353 dx31 = _mm_sub_pd(ix3,jx1);
1354 dy31 = _mm_sub_pd(iy3,jy1);
1355 dz31 = _mm_sub_pd(iz3,jz1);
1356 dx32 = _mm_sub_pd(ix3,jx2);
1357 dy32 = _mm_sub_pd(iy3,jy2);
1358 dz32 = _mm_sub_pd(iz3,jz2);
1359 dx33 = _mm_sub_pd(ix3,jx3);
1360 dy33 = _mm_sub_pd(iy3,jy3);
1361 dz33 = _mm_sub_pd(iz3,jz3);
1363 /* Calculate squared distance and things based on it */
1364 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1365 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1366 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1367 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1368 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1369 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1370 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1371 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1372 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1374 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1375 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1376 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1377 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1378 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1379 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1380 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1381 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1382 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1384 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1385 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1386 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1387 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1388 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1389 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1390 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1391 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1392 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1394 fjx1 = _mm_setzero_pd();
1395 fjy1 = _mm_setzero_pd();
1396 fjz1 = _mm_setzero_pd();
1397 fjx2 = _mm_setzero_pd();
1398 fjy2 = _mm_setzero_pd();
1399 fjz2 = _mm_setzero_pd();
1400 fjx3 = _mm_setzero_pd();
1401 fjy3 = _mm_setzero_pd();
1402 fjz3 = _mm_setzero_pd();
1404 /**************************
1405 * CALCULATE INTERACTIONS *
1406 **************************/
1408 r11 = _mm_mul_pd(rsq11,rinv11);
1410 /* EWALD ELECTROSTATICS */
1412 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1413 ewrt = _mm_mul_pd(r11,ewtabscale);
1414 ewitab = _mm_cvttpd_epi32(ewrt);
1416 eweps = _mm_frcz_pd(ewrt);
1418 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1420 twoeweps = _mm_add_pd(eweps,eweps);
1421 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
1423 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1424 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
1428 /* Update vectorial force */
1429 fix1 = _mm_macc_pd(dx11,fscal,fix1);
1430 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
1431 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
1433 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
1434 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
1435 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
1437 /**************************
1438 * CALCULATE INTERACTIONS *
1439 **************************/
1441 r12 = _mm_mul_pd(rsq12,rinv12);
1443 /* EWALD ELECTROSTATICS */
1445 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1446 ewrt = _mm_mul_pd(r12,ewtabscale);
1447 ewitab = _mm_cvttpd_epi32(ewrt);
1449 eweps = _mm_frcz_pd(ewrt);
1451 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1453 twoeweps = _mm_add_pd(eweps,eweps);
1454 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
1456 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1457 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
1461 /* Update vectorial force */
1462 fix1 = _mm_macc_pd(dx12,fscal,fix1);
1463 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
1464 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
1466 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
1467 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
1468 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
1470 /**************************
1471 * CALCULATE INTERACTIONS *
1472 **************************/
1474 r13 = _mm_mul_pd(rsq13,rinv13);
1476 /* EWALD ELECTROSTATICS */
1478 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1479 ewrt = _mm_mul_pd(r13,ewtabscale);
1480 ewitab = _mm_cvttpd_epi32(ewrt);
1482 eweps = _mm_frcz_pd(ewrt);
1484 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1486 twoeweps = _mm_add_pd(eweps,eweps);
1487 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
1489 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1490 felec = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
1494 /* Update vectorial force */
1495 fix1 = _mm_macc_pd(dx13,fscal,fix1);
1496 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
1497 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
1499 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
1500 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
1501 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
1503 /**************************
1504 * CALCULATE INTERACTIONS *
1505 **************************/
1507 r21 = _mm_mul_pd(rsq21,rinv21);
1509 /* EWALD ELECTROSTATICS */
1511 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1512 ewrt = _mm_mul_pd(r21,ewtabscale);
1513 ewitab = _mm_cvttpd_epi32(ewrt);
1515 eweps = _mm_frcz_pd(ewrt);
1517 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1519 twoeweps = _mm_add_pd(eweps,eweps);
1520 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
1522 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1523 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
1527 /* Update vectorial force */
1528 fix2 = _mm_macc_pd(dx21,fscal,fix2);
1529 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
1530 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
1532 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
1533 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
1534 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
1536 /**************************
1537 * CALCULATE INTERACTIONS *
1538 **************************/
1540 r22 = _mm_mul_pd(rsq22,rinv22);
1542 /* EWALD ELECTROSTATICS */
1544 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1545 ewrt = _mm_mul_pd(r22,ewtabscale);
1546 ewitab = _mm_cvttpd_epi32(ewrt);
1548 eweps = _mm_frcz_pd(ewrt);
1550 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1552 twoeweps = _mm_add_pd(eweps,eweps);
1553 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
1555 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1556 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
1560 /* Update vectorial force */
1561 fix2 = _mm_macc_pd(dx22,fscal,fix2);
1562 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
1563 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
1565 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
1566 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
1567 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
1569 /**************************
1570 * CALCULATE INTERACTIONS *
1571 **************************/
1573 r23 = _mm_mul_pd(rsq23,rinv23);
1575 /* EWALD ELECTROSTATICS */
1577 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1578 ewrt = _mm_mul_pd(r23,ewtabscale);
1579 ewitab = _mm_cvttpd_epi32(ewrt);
1581 eweps = _mm_frcz_pd(ewrt);
1583 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1585 twoeweps = _mm_add_pd(eweps,eweps);
1586 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
1588 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1589 felec = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
1593 /* Update vectorial force */
1594 fix2 = _mm_macc_pd(dx23,fscal,fix2);
1595 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
1596 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
1598 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
1599 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
1600 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
1602 /**************************
1603 * CALCULATE INTERACTIONS *
1604 **************************/
1606 r31 = _mm_mul_pd(rsq31,rinv31);
1608 /* EWALD ELECTROSTATICS */
1610 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1611 ewrt = _mm_mul_pd(r31,ewtabscale);
1612 ewitab = _mm_cvttpd_epi32(ewrt);
1614 eweps = _mm_frcz_pd(ewrt);
1616 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1618 twoeweps = _mm_add_pd(eweps,eweps);
1619 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
1621 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1622 felec = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
1626 /* Update vectorial force */
1627 fix3 = _mm_macc_pd(dx31,fscal,fix3);
1628 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
1629 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
1631 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
1632 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
1633 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
1635 /**************************
1636 * CALCULATE INTERACTIONS *
1637 **************************/
1639 r32 = _mm_mul_pd(rsq32,rinv32);
1641 /* EWALD ELECTROSTATICS */
1643 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1644 ewrt = _mm_mul_pd(r32,ewtabscale);
1645 ewitab = _mm_cvttpd_epi32(ewrt);
1647 eweps = _mm_frcz_pd(ewrt);
1649 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1651 twoeweps = _mm_add_pd(eweps,eweps);
1652 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
1654 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1655 felec = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
1659 /* Update vectorial force */
1660 fix3 = _mm_macc_pd(dx32,fscal,fix3);
1661 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
1662 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
1664 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
1665 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
1666 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
1668 /**************************
1669 * CALCULATE INTERACTIONS *
1670 **************************/
1672 r33 = _mm_mul_pd(rsq33,rinv33);
1674 /* EWALD ELECTROSTATICS */
1676 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1677 ewrt = _mm_mul_pd(r33,ewtabscale);
1678 ewitab = _mm_cvttpd_epi32(ewrt);
1680 eweps = _mm_frcz_pd(ewrt);
1682 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1684 twoeweps = _mm_add_pd(eweps,eweps);
1685 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
1687 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1688 felec = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
1692 /* Update vectorial force */
1693 fix3 = _mm_macc_pd(dx33,fscal,fix3);
1694 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
1695 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
1697 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
1698 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
1699 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
1701 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);
1703 /* Inner loop uses 351 flops */
1706 if(jidx<j_index_end)
1710 j_coord_offsetA = DIM*jnrA;
1712 /* load j atom coordinates */
1713 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA+DIM,
1714 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1716 /* Calculate displacement vector */
1717 dx11 = _mm_sub_pd(ix1,jx1);
1718 dy11 = _mm_sub_pd(iy1,jy1);
1719 dz11 = _mm_sub_pd(iz1,jz1);
1720 dx12 = _mm_sub_pd(ix1,jx2);
1721 dy12 = _mm_sub_pd(iy1,jy2);
1722 dz12 = _mm_sub_pd(iz1,jz2);
1723 dx13 = _mm_sub_pd(ix1,jx3);
1724 dy13 = _mm_sub_pd(iy1,jy3);
1725 dz13 = _mm_sub_pd(iz1,jz3);
1726 dx21 = _mm_sub_pd(ix2,jx1);
1727 dy21 = _mm_sub_pd(iy2,jy1);
1728 dz21 = _mm_sub_pd(iz2,jz1);
1729 dx22 = _mm_sub_pd(ix2,jx2);
1730 dy22 = _mm_sub_pd(iy2,jy2);
1731 dz22 = _mm_sub_pd(iz2,jz2);
1732 dx23 = _mm_sub_pd(ix2,jx3);
1733 dy23 = _mm_sub_pd(iy2,jy3);
1734 dz23 = _mm_sub_pd(iz2,jz3);
1735 dx31 = _mm_sub_pd(ix3,jx1);
1736 dy31 = _mm_sub_pd(iy3,jy1);
1737 dz31 = _mm_sub_pd(iz3,jz1);
1738 dx32 = _mm_sub_pd(ix3,jx2);
1739 dy32 = _mm_sub_pd(iy3,jy2);
1740 dz32 = _mm_sub_pd(iz3,jz2);
1741 dx33 = _mm_sub_pd(ix3,jx3);
1742 dy33 = _mm_sub_pd(iy3,jy3);
1743 dz33 = _mm_sub_pd(iz3,jz3);
1745 /* Calculate squared distance and things based on it */
1746 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1747 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1748 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1749 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1750 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1751 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1752 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1753 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1754 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1756 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1757 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1758 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1759 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1760 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1761 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1762 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1763 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1764 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1766 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1767 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1768 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1769 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1770 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1771 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1772 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1773 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1774 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1776 fjx1 = _mm_setzero_pd();
1777 fjy1 = _mm_setzero_pd();
1778 fjz1 = _mm_setzero_pd();
1779 fjx2 = _mm_setzero_pd();
1780 fjy2 = _mm_setzero_pd();
1781 fjz2 = _mm_setzero_pd();
1782 fjx3 = _mm_setzero_pd();
1783 fjy3 = _mm_setzero_pd();
1784 fjz3 = _mm_setzero_pd();
1786 /**************************
1787 * CALCULATE INTERACTIONS *
1788 **************************/
1790 r11 = _mm_mul_pd(rsq11,rinv11);
1792 /* EWALD ELECTROSTATICS */
1794 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1795 ewrt = _mm_mul_pd(r11,ewtabscale);
1796 ewitab = _mm_cvttpd_epi32(ewrt);
1798 eweps = _mm_frcz_pd(ewrt);
1800 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1802 twoeweps = _mm_add_pd(eweps,eweps);
1803 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1804 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1805 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
1809 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1811 /* Update vectorial force */
1812 fix1 = _mm_macc_pd(dx11,fscal,fix1);
1813 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
1814 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
1816 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
1817 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
1818 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
1820 /**************************
1821 * CALCULATE INTERACTIONS *
1822 **************************/
1824 r12 = _mm_mul_pd(rsq12,rinv12);
1826 /* EWALD ELECTROSTATICS */
1828 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1829 ewrt = _mm_mul_pd(r12,ewtabscale);
1830 ewitab = _mm_cvttpd_epi32(ewrt);
1832 eweps = _mm_frcz_pd(ewrt);
1834 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1836 twoeweps = _mm_add_pd(eweps,eweps);
1837 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1838 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1839 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
1843 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1845 /* Update vectorial force */
1846 fix1 = _mm_macc_pd(dx12,fscal,fix1);
1847 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
1848 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
1850 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
1851 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
1852 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
1854 /**************************
1855 * CALCULATE INTERACTIONS *
1856 **************************/
1858 r13 = _mm_mul_pd(rsq13,rinv13);
1860 /* EWALD ELECTROSTATICS */
1862 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1863 ewrt = _mm_mul_pd(r13,ewtabscale);
1864 ewitab = _mm_cvttpd_epi32(ewrt);
1866 eweps = _mm_frcz_pd(ewrt);
1868 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1870 twoeweps = _mm_add_pd(eweps,eweps);
1871 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1872 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1873 felec = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
1877 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1879 /* Update vectorial force */
1880 fix1 = _mm_macc_pd(dx13,fscal,fix1);
1881 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
1882 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
1884 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
1885 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
1886 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
1888 /**************************
1889 * CALCULATE INTERACTIONS *
1890 **************************/
1892 r21 = _mm_mul_pd(rsq21,rinv21);
1894 /* EWALD ELECTROSTATICS */
1896 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1897 ewrt = _mm_mul_pd(r21,ewtabscale);
1898 ewitab = _mm_cvttpd_epi32(ewrt);
1900 eweps = _mm_frcz_pd(ewrt);
1902 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1904 twoeweps = _mm_add_pd(eweps,eweps);
1905 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1906 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1907 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
1911 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1913 /* Update vectorial force */
1914 fix2 = _mm_macc_pd(dx21,fscal,fix2);
1915 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
1916 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
1918 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
1919 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
1920 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
1922 /**************************
1923 * CALCULATE INTERACTIONS *
1924 **************************/
1926 r22 = _mm_mul_pd(rsq22,rinv22);
1928 /* EWALD ELECTROSTATICS */
1930 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1931 ewrt = _mm_mul_pd(r22,ewtabscale);
1932 ewitab = _mm_cvttpd_epi32(ewrt);
1934 eweps = _mm_frcz_pd(ewrt);
1936 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1938 twoeweps = _mm_add_pd(eweps,eweps);
1939 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1940 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1941 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
1945 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1947 /* Update vectorial force */
1948 fix2 = _mm_macc_pd(dx22,fscal,fix2);
1949 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
1950 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
1952 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
1953 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
1954 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
1956 /**************************
1957 * CALCULATE INTERACTIONS *
1958 **************************/
1960 r23 = _mm_mul_pd(rsq23,rinv23);
1962 /* EWALD ELECTROSTATICS */
1964 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1965 ewrt = _mm_mul_pd(r23,ewtabscale);
1966 ewitab = _mm_cvttpd_epi32(ewrt);
1968 eweps = _mm_frcz_pd(ewrt);
1970 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1972 twoeweps = _mm_add_pd(eweps,eweps);
1973 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1974 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1975 felec = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
1979 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1981 /* Update vectorial force */
1982 fix2 = _mm_macc_pd(dx23,fscal,fix2);
1983 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
1984 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
1986 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
1987 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
1988 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
1990 /**************************
1991 * CALCULATE INTERACTIONS *
1992 **************************/
1994 r31 = _mm_mul_pd(rsq31,rinv31);
1996 /* EWALD ELECTROSTATICS */
1998 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1999 ewrt = _mm_mul_pd(r31,ewtabscale);
2000 ewitab = _mm_cvttpd_epi32(ewrt);
2002 eweps = _mm_frcz_pd(ewrt);
2004 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2006 twoeweps = _mm_add_pd(eweps,eweps);
2007 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2008 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2009 felec = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
2013 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2015 /* Update vectorial force */
2016 fix3 = _mm_macc_pd(dx31,fscal,fix3);
2017 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
2018 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
2020 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
2021 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
2022 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
2024 /**************************
2025 * CALCULATE INTERACTIONS *
2026 **************************/
2028 r32 = _mm_mul_pd(rsq32,rinv32);
2030 /* EWALD ELECTROSTATICS */
2032 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2033 ewrt = _mm_mul_pd(r32,ewtabscale);
2034 ewitab = _mm_cvttpd_epi32(ewrt);
2036 eweps = _mm_frcz_pd(ewrt);
2038 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2040 twoeweps = _mm_add_pd(eweps,eweps);
2041 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2042 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2043 felec = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
2047 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2049 /* Update vectorial force */
2050 fix3 = _mm_macc_pd(dx32,fscal,fix3);
2051 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
2052 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
2054 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
2055 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
2056 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
2058 /**************************
2059 * CALCULATE INTERACTIONS *
2060 **************************/
2062 r33 = _mm_mul_pd(rsq33,rinv33);
2064 /* EWALD ELECTROSTATICS */
2066 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2067 ewrt = _mm_mul_pd(r33,ewtabscale);
2068 ewitab = _mm_cvttpd_epi32(ewrt);
2070 eweps = _mm_frcz_pd(ewrt);
2072 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2074 twoeweps = _mm_add_pd(eweps,eweps);
2075 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2076 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2077 felec = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
2081 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2083 /* Update vectorial force */
2084 fix3 = _mm_macc_pd(dx33,fscal,fix3);
2085 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
2086 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
2088 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
2089 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
2090 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
2092 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA+DIM,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2094 /* Inner loop uses 351 flops */
2097 /* End of innermost loop */
2099 gmx_mm_update_iforce_3atom_swizzle_pd(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2100 f+i_coord_offset+DIM,fshift+i_shift_offset);
2102 /* Increment number of inner iterations */
2103 inneriter += j_index_end - j_index_start;
2105 /* Outer loop uses 18 flops */
2108 /* Increment number of outer iterations */
2111 /* Update outer/inner flops */
2113 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_F,outeriter*18 + inneriter*351);