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36 * Note: this file was generated by the GROMACS sse2_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_sse2_double.h"
50 #include "kernelutil_x86_sse2_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwNone_GeomW3W3_VF_sse2_double
54 * Electrostatics interaction: Ewald
55 * VdW interaction: None
56 * Geometry: Water3-Water3
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecEw_VdwNone_GeomW3W3_VF_sse2_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,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 /* 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,
174 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
176 fix0 = _mm_setzero_pd();
177 fiy0 = _mm_setzero_pd();
178 fiz0 = _mm_setzero_pd();
179 fix1 = _mm_setzero_pd();
180 fiy1 = _mm_setzero_pd();
181 fiz1 = _mm_setzero_pd();
182 fix2 = _mm_setzero_pd();
183 fiy2 = _mm_setzero_pd();
184 fiz2 = _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,x+j_coord_offsetB,
201 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
203 /* Calculate displacement vector */
204 dx00 = _mm_sub_pd(ix0,jx0);
205 dy00 = _mm_sub_pd(iy0,jy0);
206 dz00 = _mm_sub_pd(iz0,jz0);
207 dx01 = _mm_sub_pd(ix0,jx1);
208 dy01 = _mm_sub_pd(iy0,jy1);
209 dz01 = _mm_sub_pd(iz0,jz1);
210 dx02 = _mm_sub_pd(ix0,jx2);
211 dy02 = _mm_sub_pd(iy0,jy2);
212 dz02 = _mm_sub_pd(iz0,jz2);
213 dx10 = _mm_sub_pd(ix1,jx0);
214 dy10 = _mm_sub_pd(iy1,jy0);
215 dz10 = _mm_sub_pd(iz1,jz0);
216 dx11 = _mm_sub_pd(ix1,jx1);
217 dy11 = _mm_sub_pd(iy1,jy1);
218 dz11 = _mm_sub_pd(iz1,jz1);
219 dx12 = _mm_sub_pd(ix1,jx2);
220 dy12 = _mm_sub_pd(iy1,jy2);
221 dz12 = _mm_sub_pd(iz1,jz2);
222 dx20 = _mm_sub_pd(ix2,jx0);
223 dy20 = _mm_sub_pd(iy2,jy0);
224 dz20 = _mm_sub_pd(iz2,jz0);
225 dx21 = _mm_sub_pd(ix2,jx1);
226 dy21 = _mm_sub_pd(iy2,jy1);
227 dz21 = _mm_sub_pd(iz2,jz1);
228 dx22 = _mm_sub_pd(ix2,jx2);
229 dy22 = _mm_sub_pd(iy2,jy2);
230 dz22 = _mm_sub_pd(iz2,jz2);
232 /* Calculate squared distance and things based on it */
233 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
234 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
235 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
236 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
237 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
238 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
239 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
240 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
241 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
243 rinv00 = gmx_mm_invsqrt_pd(rsq00);
244 rinv01 = gmx_mm_invsqrt_pd(rsq01);
245 rinv02 = gmx_mm_invsqrt_pd(rsq02);
246 rinv10 = gmx_mm_invsqrt_pd(rsq10);
247 rinv11 = gmx_mm_invsqrt_pd(rsq11);
248 rinv12 = gmx_mm_invsqrt_pd(rsq12);
249 rinv20 = gmx_mm_invsqrt_pd(rsq20);
250 rinv21 = gmx_mm_invsqrt_pd(rsq21);
251 rinv22 = gmx_mm_invsqrt_pd(rsq22);
253 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
254 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
255 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
256 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
257 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
258 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
259 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
260 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
261 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
263 fjx0 = _mm_setzero_pd();
264 fjy0 = _mm_setzero_pd();
265 fjz0 = _mm_setzero_pd();
266 fjx1 = _mm_setzero_pd();
267 fjy1 = _mm_setzero_pd();
268 fjz1 = _mm_setzero_pd();
269 fjx2 = _mm_setzero_pd();
270 fjy2 = _mm_setzero_pd();
271 fjz2 = _mm_setzero_pd();
273 /**************************
274 * CALCULATE INTERACTIONS *
275 **************************/
277 r00 = _mm_mul_pd(rsq00,rinv00);
279 /* EWALD ELECTROSTATICS */
281 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
282 ewrt = _mm_mul_pd(r00,ewtabscale);
283 ewitab = _mm_cvttpd_epi32(ewrt);
284 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
285 ewitab = _mm_slli_epi32(ewitab,2);
286 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
287 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
288 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
289 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
290 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
291 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
292 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
293 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
294 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
295 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
297 /* Update potential sum for this i atom from the interaction with this j atom. */
298 velecsum = _mm_add_pd(velecsum,velec);
302 /* Calculate temporary vectorial force */
303 tx = _mm_mul_pd(fscal,dx00);
304 ty = _mm_mul_pd(fscal,dy00);
305 tz = _mm_mul_pd(fscal,dz00);
307 /* Update vectorial force */
308 fix0 = _mm_add_pd(fix0,tx);
309 fiy0 = _mm_add_pd(fiy0,ty);
310 fiz0 = _mm_add_pd(fiz0,tz);
312 fjx0 = _mm_add_pd(fjx0,tx);
313 fjy0 = _mm_add_pd(fjy0,ty);
314 fjz0 = _mm_add_pd(fjz0,tz);
316 /**************************
317 * CALCULATE INTERACTIONS *
318 **************************/
320 r01 = _mm_mul_pd(rsq01,rinv01);
322 /* EWALD ELECTROSTATICS */
324 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
325 ewrt = _mm_mul_pd(r01,ewtabscale);
326 ewitab = _mm_cvttpd_epi32(ewrt);
327 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
328 ewitab = _mm_slli_epi32(ewitab,2);
329 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
330 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
331 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
332 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
333 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
334 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
335 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
336 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
337 velec = _mm_mul_pd(qq01,_mm_sub_pd(rinv01,velec));
338 felec = _mm_mul_pd(_mm_mul_pd(qq01,rinv01),_mm_sub_pd(rinvsq01,felec));
340 /* Update potential sum for this i atom from the interaction with this j atom. */
341 velecsum = _mm_add_pd(velecsum,velec);
345 /* Calculate temporary vectorial force */
346 tx = _mm_mul_pd(fscal,dx01);
347 ty = _mm_mul_pd(fscal,dy01);
348 tz = _mm_mul_pd(fscal,dz01);
350 /* Update vectorial force */
351 fix0 = _mm_add_pd(fix0,tx);
352 fiy0 = _mm_add_pd(fiy0,ty);
353 fiz0 = _mm_add_pd(fiz0,tz);
355 fjx1 = _mm_add_pd(fjx1,tx);
356 fjy1 = _mm_add_pd(fjy1,ty);
357 fjz1 = _mm_add_pd(fjz1,tz);
359 /**************************
360 * CALCULATE INTERACTIONS *
361 **************************/
363 r02 = _mm_mul_pd(rsq02,rinv02);
365 /* EWALD ELECTROSTATICS */
367 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
368 ewrt = _mm_mul_pd(r02,ewtabscale);
369 ewitab = _mm_cvttpd_epi32(ewrt);
370 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
371 ewitab = _mm_slli_epi32(ewitab,2);
372 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
373 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
374 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
375 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
376 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
377 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
378 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
379 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
380 velec = _mm_mul_pd(qq02,_mm_sub_pd(rinv02,velec));
381 felec = _mm_mul_pd(_mm_mul_pd(qq02,rinv02),_mm_sub_pd(rinvsq02,felec));
383 /* Update potential sum for this i atom from the interaction with this j atom. */
384 velecsum = _mm_add_pd(velecsum,velec);
388 /* Calculate temporary vectorial force */
389 tx = _mm_mul_pd(fscal,dx02);
390 ty = _mm_mul_pd(fscal,dy02);
391 tz = _mm_mul_pd(fscal,dz02);
393 /* Update vectorial force */
394 fix0 = _mm_add_pd(fix0,tx);
395 fiy0 = _mm_add_pd(fiy0,ty);
396 fiz0 = _mm_add_pd(fiz0,tz);
398 fjx2 = _mm_add_pd(fjx2,tx);
399 fjy2 = _mm_add_pd(fjy2,ty);
400 fjz2 = _mm_add_pd(fjz2,tz);
402 /**************************
403 * CALCULATE INTERACTIONS *
404 **************************/
406 r10 = _mm_mul_pd(rsq10,rinv10);
408 /* EWALD ELECTROSTATICS */
410 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
411 ewrt = _mm_mul_pd(r10,ewtabscale);
412 ewitab = _mm_cvttpd_epi32(ewrt);
413 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
414 ewitab = _mm_slli_epi32(ewitab,2);
415 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
416 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
417 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
418 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
419 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
420 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
421 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
422 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
423 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
424 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
426 /* Update potential sum for this i atom from the interaction with this j atom. */
427 velecsum = _mm_add_pd(velecsum,velec);
431 /* Calculate temporary vectorial force */
432 tx = _mm_mul_pd(fscal,dx10);
433 ty = _mm_mul_pd(fscal,dy10);
434 tz = _mm_mul_pd(fscal,dz10);
436 /* Update vectorial force */
437 fix1 = _mm_add_pd(fix1,tx);
438 fiy1 = _mm_add_pd(fiy1,ty);
439 fiz1 = _mm_add_pd(fiz1,tz);
441 fjx0 = _mm_add_pd(fjx0,tx);
442 fjy0 = _mm_add_pd(fjy0,ty);
443 fjz0 = _mm_add_pd(fjz0,tz);
445 /**************************
446 * CALCULATE INTERACTIONS *
447 **************************/
449 r11 = _mm_mul_pd(rsq11,rinv11);
451 /* EWALD ELECTROSTATICS */
453 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
454 ewrt = _mm_mul_pd(r11,ewtabscale);
455 ewitab = _mm_cvttpd_epi32(ewrt);
456 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
457 ewitab = _mm_slli_epi32(ewitab,2);
458 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
459 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
460 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
461 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
462 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
463 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
464 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
465 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
466 velec = _mm_mul_pd(qq11,_mm_sub_pd(rinv11,velec));
467 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
469 /* Update potential sum for this i atom from the interaction with this j atom. */
470 velecsum = _mm_add_pd(velecsum,velec);
474 /* Calculate temporary vectorial force */
475 tx = _mm_mul_pd(fscal,dx11);
476 ty = _mm_mul_pd(fscal,dy11);
477 tz = _mm_mul_pd(fscal,dz11);
479 /* Update vectorial force */
480 fix1 = _mm_add_pd(fix1,tx);
481 fiy1 = _mm_add_pd(fiy1,ty);
482 fiz1 = _mm_add_pd(fiz1,tz);
484 fjx1 = _mm_add_pd(fjx1,tx);
485 fjy1 = _mm_add_pd(fjy1,ty);
486 fjz1 = _mm_add_pd(fjz1,tz);
488 /**************************
489 * CALCULATE INTERACTIONS *
490 **************************/
492 r12 = _mm_mul_pd(rsq12,rinv12);
494 /* EWALD ELECTROSTATICS */
496 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
497 ewrt = _mm_mul_pd(r12,ewtabscale);
498 ewitab = _mm_cvttpd_epi32(ewrt);
499 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
500 ewitab = _mm_slli_epi32(ewitab,2);
501 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
502 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
503 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
504 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
505 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
506 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
507 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
508 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
509 velec = _mm_mul_pd(qq12,_mm_sub_pd(rinv12,velec));
510 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
512 /* Update potential sum for this i atom from the interaction with this j atom. */
513 velecsum = _mm_add_pd(velecsum,velec);
517 /* Calculate temporary vectorial force */
518 tx = _mm_mul_pd(fscal,dx12);
519 ty = _mm_mul_pd(fscal,dy12);
520 tz = _mm_mul_pd(fscal,dz12);
522 /* Update vectorial force */
523 fix1 = _mm_add_pd(fix1,tx);
524 fiy1 = _mm_add_pd(fiy1,ty);
525 fiz1 = _mm_add_pd(fiz1,tz);
527 fjx2 = _mm_add_pd(fjx2,tx);
528 fjy2 = _mm_add_pd(fjy2,ty);
529 fjz2 = _mm_add_pd(fjz2,tz);
531 /**************************
532 * CALCULATE INTERACTIONS *
533 **************************/
535 r20 = _mm_mul_pd(rsq20,rinv20);
537 /* EWALD ELECTROSTATICS */
539 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
540 ewrt = _mm_mul_pd(r20,ewtabscale);
541 ewitab = _mm_cvttpd_epi32(ewrt);
542 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
543 ewitab = _mm_slli_epi32(ewitab,2);
544 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
545 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
546 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
547 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
548 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
549 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
550 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
551 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
552 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
553 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
555 /* Update potential sum for this i atom from the interaction with this j atom. */
556 velecsum = _mm_add_pd(velecsum,velec);
560 /* Calculate temporary vectorial force */
561 tx = _mm_mul_pd(fscal,dx20);
562 ty = _mm_mul_pd(fscal,dy20);
563 tz = _mm_mul_pd(fscal,dz20);
565 /* Update vectorial force */
566 fix2 = _mm_add_pd(fix2,tx);
567 fiy2 = _mm_add_pd(fiy2,ty);
568 fiz2 = _mm_add_pd(fiz2,tz);
570 fjx0 = _mm_add_pd(fjx0,tx);
571 fjy0 = _mm_add_pd(fjy0,ty);
572 fjz0 = _mm_add_pd(fjz0,tz);
574 /**************************
575 * CALCULATE INTERACTIONS *
576 **************************/
578 r21 = _mm_mul_pd(rsq21,rinv21);
580 /* EWALD ELECTROSTATICS */
582 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
583 ewrt = _mm_mul_pd(r21,ewtabscale);
584 ewitab = _mm_cvttpd_epi32(ewrt);
585 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
586 ewitab = _mm_slli_epi32(ewitab,2);
587 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
588 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
589 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
590 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
591 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
592 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
593 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
594 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
595 velec = _mm_mul_pd(qq21,_mm_sub_pd(rinv21,velec));
596 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
598 /* Update potential sum for this i atom from the interaction with this j atom. */
599 velecsum = _mm_add_pd(velecsum,velec);
603 /* Calculate temporary vectorial force */
604 tx = _mm_mul_pd(fscal,dx21);
605 ty = _mm_mul_pd(fscal,dy21);
606 tz = _mm_mul_pd(fscal,dz21);
608 /* Update vectorial force */
609 fix2 = _mm_add_pd(fix2,tx);
610 fiy2 = _mm_add_pd(fiy2,ty);
611 fiz2 = _mm_add_pd(fiz2,tz);
613 fjx1 = _mm_add_pd(fjx1,tx);
614 fjy1 = _mm_add_pd(fjy1,ty);
615 fjz1 = _mm_add_pd(fjz1,tz);
617 /**************************
618 * CALCULATE INTERACTIONS *
619 **************************/
621 r22 = _mm_mul_pd(rsq22,rinv22);
623 /* EWALD ELECTROSTATICS */
625 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
626 ewrt = _mm_mul_pd(r22,ewtabscale);
627 ewitab = _mm_cvttpd_epi32(ewrt);
628 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
629 ewitab = _mm_slli_epi32(ewitab,2);
630 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
631 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
632 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
633 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
634 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
635 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
636 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
637 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
638 velec = _mm_mul_pd(qq22,_mm_sub_pd(rinv22,velec));
639 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
641 /* Update potential sum for this i atom from the interaction with this j atom. */
642 velecsum = _mm_add_pd(velecsum,velec);
646 /* Calculate temporary vectorial force */
647 tx = _mm_mul_pd(fscal,dx22);
648 ty = _mm_mul_pd(fscal,dy22);
649 tz = _mm_mul_pd(fscal,dz22);
651 /* Update vectorial force */
652 fix2 = _mm_add_pd(fix2,tx);
653 fiy2 = _mm_add_pd(fiy2,ty);
654 fiz2 = _mm_add_pd(fiz2,tz);
656 fjx2 = _mm_add_pd(fjx2,tx);
657 fjy2 = _mm_add_pd(fjy2,ty);
658 fjz2 = _mm_add_pd(fjz2,tz);
660 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
662 /* Inner loop uses 369 flops */
669 j_coord_offsetA = DIM*jnrA;
671 /* load j atom coordinates */
672 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
673 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
675 /* Calculate displacement vector */
676 dx00 = _mm_sub_pd(ix0,jx0);
677 dy00 = _mm_sub_pd(iy0,jy0);
678 dz00 = _mm_sub_pd(iz0,jz0);
679 dx01 = _mm_sub_pd(ix0,jx1);
680 dy01 = _mm_sub_pd(iy0,jy1);
681 dz01 = _mm_sub_pd(iz0,jz1);
682 dx02 = _mm_sub_pd(ix0,jx2);
683 dy02 = _mm_sub_pd(iy0,jy2);
684 dz02 = _mm_sub_pd(iz0,jz2);
685 dx10 = _mm_sub_pd(ix1,jx0);
686 dy10 = _mm_sub_pd(iy1,jy0);
687 dz10 = _mm_sub_pd(iz1,jz0);
688 dx11 = _mm_sub_pd(ix1,jx1);
689 dy11 = _mm_sub_pd(iy1,jy1);
690 dz11 = _mm_sub_pd(iz1,jz1);
691 dx12 = _mm_sub_pd(ix1,jx2);
692 dy12 = _mm_sub_pd(iy1,jy2);
693 dz12 = _mm_sub_pd(iz1,jz2);
694 dx20 = _mm_sub_pd(ix2,jx0);
695 dy20 = _mm_sub_pd(iy2,jy0);
696 dz20 = _mm_sub_pd(iz2,jz0);
697 dx21 = _mm_sub_pd(ix2,jx1);
698 dy21 = _mm_sub_pd(iy2,jy1);
699 dz21 = _mm_sub_pd(iz2,jz1);
700 dx22 = _mm_sub_pd(ix2,jx2);
701 dy22 = _mm_sub_pd(iy2,jy2);
702 dz22 = _mm_sub_pd(iz2,jz2);
704 /* Calculate squared distance and things based on it */
705 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
706 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
707 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
708 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
709 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
710 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
711 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
712 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
713 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
715 rinv00 = gmx_mm_invsqrt_pd(rsq00);
716 rinv01 = gmx_mm_invsqrt_pd(rsq01);
717 rinv02 = gmx_mm_invsqrt_pd(rsq02);
718 rinv10 = gmx_mm_invsqrt_pd(rsq10);
719 rinv11 = gmx_mm_invsqrt_pd(rsq11);
720 rinv12 = gmx_mm_invsqrt_pd(rsq12);
721 rinv20 = gmx_mm_invsqrt_pd(rsq20);
722 rinv21 = gmx_mm_invsqrt_pd(rsq21);
723 rinv22 = gmx_mm_invsqrt_pd(rsq22);
725 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
726 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
727 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
728 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
729 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
730 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
731 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
732 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
733 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
735 fjx0 = _mm_setzero_pd();
736 fjy0 = _mm_setzero_pd();
737 fjz0 = _mm_setzero_pd();
738 fjx1 = _mm_setzero_pd();
739 fjy1 = _mm_setzero_pd();
740 fjz1 = _mm_setzero_pd();
741 fjx2 = _mm_setzero_pd();
742 fjy2 = _mm_setzero_pd();
743 fjz2 = _mm_setzero_pd();
745 /**************************
746 * CALCULATE INTERACTIONS *
747 **************************/
749 r00 = _mm_mul_pd(rsq00,rinv00);
751 /* EWALD ELECTROSTATICS */
753 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
754 ewrt = _mm_mul_pd(r00,ewtabscale);
755 ewitab = _mm_cvttpd_epi32(ewrt);
756 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
757 ewitab = _mm_slli_epi32(ewitab,2);
758 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
759 ewtabD = _mm_setzero_pd();
760 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
761 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
762 ewtabFn = _mm_setzero_pd();
763 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
764 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
765 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
766 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
767 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
769 /* Update potential sum for this i atom from the interaction with this j atom. */
770 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
771 velecsum = _mm_add_pd(velecsum,velec);
775 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
777 /* Calculate temporary vectorial force */
778 tx = _mm_mul_pd(fscal,dx00);
779 ty = _mm_mul_pd(fscal,dy00);
780 tz = _mm_mul_pd(fscal,dz00);
782 /* Update vectorial force */
783 fix0 = _mm_add_pd(fix0,tx);
784 fiy0 = _mm_add_pd(fiy0,ty);
785 fiz0 = _mm_add_pd(fiz0,tz);
787 fjx0 = _mm_add_pd(fjx0,tx);
788 fjy0 = _mm_add_pd(fjy0,ty);
789 fjz0 = _mm_add_pd(fjz0,tz);
791 /**************************
792 * CALCULATE INTERACTIONS *
793 **************************/
795 r01 = _mm_mul_pd(rsq01,rinv01);
797 /* EWALD ELECTROSTATICS */
799 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
800 ewrt = _mm_mul_pd(r01,ewtabscale);
801 ewitab = _mm_cvttpd_epi32(ewrt);
802 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
803 ewitab = _mm_slli_epi32(ewitab,2);
804 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
805 ewtabD = _mm_setzero_pd();
806 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
807 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
808 ewtabFn = _mm_setzero_pd();
809 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
810 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
811 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
812 velec = _mm_mul_pd(qq01,_mm_sub_pd(rinv01,velec));
813 felec = _mm_mul_pd(_mm_mul_pd(qq01,rinv01),_mm_sub_pd(rinvsq01,felec));
815 /* Update potential sum for this i atom from the interaction with this j atom. */
816 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
817 velecsum = _mm_add_pd(velecsum,velec);
821 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
823 /* Calculate temporary vectorial force */
824 tx = _mm_mul_pd(fscal,dx01);
825 ty = _mm_mul_pd(fscal,dy01);
826 tz = _mm_mul_pd(fscal,dz01);
828 /* Update vectorial force */
829 fix0 = _mm_add_pd(fix0,tx);
830 fiy0 = _mm_add_pd(fiy0,ty);
831 fiz0 = _mm_add_pd(fiz0,tz);
833 fjx1 = _mm_add_pd(fjx1,tx);
834 fjy1 = _mm_add_pd(fjy1,ty);
835 fjz1 = _mm_add_pd(fjz1,tz);
837 /**************************
838 * CALCULATE INTERACTIONS *
839 **************************/
841 r02 = _mm_mul_pd(rsq02,rinv02);
843 /* EWALD ELECTROSTATICS */
845 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
846 ewrt = _mm_mul_pd(r02,ewtabscale);
847 ewitab = _mm_cvttpd_epi32(ewrt);
848 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
849 ewitab = _mm_slli_epi32(ewitab,2);
850 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
851 ewtabD = _mm_setzero_pd();
852 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
853 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
854 ewtabFn = _mm_setzero_pd();
855 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
856 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
857 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
858 velec = _mm_mul_pd(qq02,_mm_sub_pd(rinv02,velec));
859 felec = _mm_mul_pd(_mm_mul_pd(qq02,rinv02),_mm_sub_pd(rinvsq02,felec));
861 /* Update potential sum for this i atom from the interaction with this j atom. */
862 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
863 velecsum = _mm_add_pd(velecsum,velec);
867 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
869 /* Calculate temporary vectorial force */
870 tx = _mm_mul_pd(fscal,dx02);
871 ty = _mm_mul_pd(fscal,dy02);
872 tz = _mm_mul_pd(fscal,dz02);
874 /* Update vectorial force */
875 fix0 = _mm_add_pd(fix0,tx);
876 fiy0 = _mm_add_pd(fiy0,ty);
877 fiz0 = _mm_add_pd(fiz0,tz);
879 fjx2 = _mm_add_pd(fjx2,tx);
880 fjy2 = _mm_add_pd(fjy2,ty);
881 fjz2 = _mm_add_pd(fjz2,tz);
883 /**************************
884 * CALCULATE INTERACTIONS *
885 **************************/
887 r10 = _mm_mul_pd(rsq10,rinv10);
889 /* EWALD ELECTROSTATICS */
891 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
892 ewrt = _mm_mul_pd(r10,ewtabscale);
893 ewitab = _mm_cvttpd_epi32(ewrt);
894 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
895 ewitab = _mm_slli_epi32(ewitab,2);
896 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
897 ewtabD = _mm_setzero_pd();
898 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
899 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
900 ewtabFn = _mm_setzero_pd();
901 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
902 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
903 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
904 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
905 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
907 /* Update potential sum for this i atom from the interaction with this j atom. */
908 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
909 velecsum = _mm_add_pd(velecsum,velec);
913 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
915 /* Calculate temporary vectorial force */
916 tx = _mm_mul_pd(fscal,dx10);
917 ty = _mm_mul_pd(fscal,dy10);
918 tz = _mm_mul_pd(fscal,dz10);
920 /* Update vectorial force */
921 fix1 = _mm_add_pd(fix1,tx);
922 fiy1 = _mm_add_pd(fiy1,ty);
923 fiz1 = _mm_add_pd(fiz1,tz);
925 fjx0 = _mm_add_pd(fjx0,tx);
926 fjy0 = _mm_add_pd(fjy0,ty);
927 fjz0 = _mm_add_pd(fjz0,tz);
929 /**************************
930 * CALCULATE INTERACTIONS *
931 **************************/
933 r11 = _mm_mul_pd(rsq11,rinv11);
935 /* EWALD ELECTROSTATICS */
937 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
938 ewrt = _mm_mul_pd(r11,ewtabscale);
939 ewitab = _mm_cvttpd_epi32(ewrt);
940 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
941 ewitab = _mm_slli_epi32(ewitab,2);
942 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
943 ewtabD = _mm_setzero_pd();
944 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
945 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
946 ewtabFn = _mm_setzero_pd();
947 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
948 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
949 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
950 velec = _mm_mul_pd(qq11,_mm_sub_pd(rinv11,velec));
951 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
953 /* Update potential sum for this i atom from the interaction with this j atom. */
954 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
955 velecsum = _mm_add_pd(velecsum,velec);
959 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
961 /* Calculate temporary vectorial force */
962 tx = _mm_mul_pd(fscal,dx11);
963 ty = _mm_mul_pd(fscal,dy11);
964 tz = _mm_mul_pd(fscal,dz11);
966 /* Update vectorial force */
967 fix1 = _mm_add_pd(fix1,tx);
968 fiy1 = _mm_add_pd(fiy1,ty);
969 fiz1 = _mm_add_pd(fiz1,tz);
971 fjx1 = _mm_add_pd(fjx1,tx);
972 fjy1 = _mm_add_pd(fjy1,ty);
973 fjz1 = _mm_add_pd(fjz1,tz);
975 /**************************
976 * CALCULATE INTERACTIONS *
977 **************************/
979 r12 = _mm_mul_pd(rsq12,rinv12);
981 /* EWALD ELECTROSTATICS */
983 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
984 ewrt = _mm_mul_pd(r12,ewtabscale);
985 ewitab = _mm_cvttpd_epi32(ewrt);
986 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
987 ewitab = _mm_slli_epi32(ewitab,2);
988 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
989 ewtabD = _mm_setzero_pd();
990 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
991 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
992 ewtabFn = _mm_setzero_pd();
993 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
994 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
995 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
996 velec = _mm_mul_pd(qq12,_mm_sub_pd(rinv12,velec));
997 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
999 /* Update potential sum for this i atom from the interaction with this j atom. */
1000 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1001 velecsum = _mm_add_pd(velecsum,velec);
1005 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1007 /* Calculate temporary vectorial force */
1008 tx = _mm_mul_pd(fscal,dx12);
1009 ty = _mm_mul_pd(fscal,dy12);
1010 tz = _mm_mul_pd(fscal,dz12);
1012 /* Update vectorial force */
1013 fix1 = _mm_add_pd(fix1,tx);
1014 fiy1 = _mm_add_pd(fiy1,ty);
1015 fiz1 = _mm_add_pd(fiz1,tz);
1017 fjx2 = _mm_add_pd(fjx2,tx);
1018 fjy2 = _mm_add_pd(fjy2,ty);
1019 fjz2 = _mm_add_pd(fjz2,tz);
1021 /**************************
1022 * CALCULATE INTERACTIONS *
1023 **************************/
1025 r20 = _mm_mul_pd(rsq20,rinv20);
1027 /* EWALD ELECTROSTATICS */
1029 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1030 ewrt = _mm_mul_pd(r20,ewtabscale);
1031 ewitab = _mm_cvttpd_epi32(ewrt);
1032 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1033 ewitab = _mm_slli_epi32(ewitab,2);
1034 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1035 ewtabD = _mm_setzero_pd();
1036 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1037 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1038 ewtabFn = _mm_setzero_pd();
1039 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1040 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1041 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1042 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
1043 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1045 /* Update potential sum for this i atom from the interaction with this j atom. */
1046 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1047 velecsum = _mm_add_pd(velecsum,velec);
1051 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1053 /* Calculate temporary vectorial force */
1054 tx = _mm_mul_pd(fscal,dx20);
1055 ty = _mm_mul_pd(fscal,dy20);
1056 tz = _mm_mul_pd(fscal,dz20);
1058 /* Update vectorial force */
1059 fix2 = _mm_add_pd(fix2,tx);
1060 fiy2 = _mm_add_pd(fiy2,ty);
1061 fiz2 = _mm_add_pd(fiz2,tz);
1063 fjx0 = _mm_add_pd(fjx0,tx);
1064 fjy0 = _mm_add_pd(fjy0,ty);
1065 fjz0 = _mm_add_pd(fjz0,tz);
1067 /**************************
1068 * CALCULATE INTERACTIONS *
1069 **************************/
1071 r21 = _mm_mul_pd(rsq21,rinv21);
1073 /* EWALD ELECTROSTATICS */
1075 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1076 ewrt = _mm_mul_pd(r21,ewtabscale);
1077 ewitab = _mm_cvttpd_epi32(ewrt);
1078 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1079 ewitab = _mm_slli_epi32(ewitab,2);
1080 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1081 ewtabD = _mm_setzero_pd();
1082 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1083 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1084 ewtabFn = _mm_setzero_pd();
1085 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1086 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1087 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1088 velec = _mm_mul_pd(qq21,_mm_sub_pd(rinv21,velec));
1089 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
1091 /* Update potential sum for this i atom from the interaction with this j atom. */
1092 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1093 velecsum = _mm_add_pd(velecsum,velec);
1097 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1099 /* Calculate temporary vectorial force */
1100 tx = _mm_mul_pd(fscal,dx21);
1101 ty = _mm_mul_pd(fscal,dy21);
1102 tz = _mm_mul_pd(fscal,dz21);
1104 /* Update vectorial force */
1105 fix2 = _mm_add_pd(fix2,tx);
1106 fiy2 = _mm_add_pd(fiy2,ty);
1107 fiz2 = _mm_add_pd(fiz2,tz);
1109 fjx1 = _mm_add_pd(fjx1,tx);
1110 fjy1 = _mm_add_pd(fjy1,ty);
1111 fjz1 = _mm_add_pd(fjz1,tz);
1113 /**************************
1114 * CALCULATE INTERACTIONS *
1115 **************************/
1117 r22 = _mm_mul_pd(rsq22,rinv22);
1119 /* EWALD ELECTROSTATICS */
1121 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1122 ewrt = _mm_mul_pd(r22,ewtabscale);
1123 ewitab = _mm_cvttpd_epi32(ewrt);
1124 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1125 ewitab = _mm_slli_epi32(ewitab,2);
1126 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1127 ewtabD = _mm_setzero_pd();
1128 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1129 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1130 ewtabFn = _mm_setzero_pd();
1131 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1132 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1133 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1134 velec = _mm_mul_pd(qq22,_mm_sub_pd(rinv22,velec));
1135 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
1137 /* Update potential sum for this i atom from the interaction with this j atom. */
1138 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1139 velecsum = _mm_add_pd(velecsum,velec);
1143 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1145 /* Calculate temporary vectorial force */
1146 tx = _mm_mul_pd(fscal,dx22);
1147 ty = _mm_mul_pd(fscal,dy22);
1148 tz = _mm_mul_pd(fscal,dz22);
1150 /* Update vectorial force */
1151 fix2 = _mm_add_pd(fix2,tx);
1152 fiy2 = _mm_add_pd(fiy2,ty);
1153 fiz2 = _mm_add_pd(fiz2,tz);
1155 fjx2 = _mm_add_pd(fjx2,tx);
1156 fjy2 = _mm_add_pd(fjy2,ty);
1157 fjz2 = _mm_add_pd(fjz2,tz);
1159 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1161 /* Inner loop uses 369 flops */
1164 /* End of innermost loop */
1166 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1167 f+i_coord_offset,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_W3W3_VF,outeriter*19 + inneriter*369);
1187 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwNone_GeomW3W3_F_sse2_double
1188 * Electrostatics interaction: Ewald
1189 * VdW interaction: None
1190 * Geometry: Water3-Water3
1191 * Calculate force/pot: Force
1194 nb_kernel_ElecEw_VdwNone_GeomW3W3_F_sse2_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 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1219 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1221 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1222 int vdwjidx0A,vdwjidx0B;
1223 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1224 int vdwjidx1A,vdwjidx1B;
1225 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1226 int vdwjidx2A,vdwjidx2B;
1227 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1228 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1229 __m128d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1230 __m128d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1231 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1232 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1233 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1234 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1235 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1236 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1237 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
1240 __m128d ewtabscale,eweps,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 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
1268 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1269 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1271 jq0 = _mm_set1_pd(charge[inr+0]);
1272 jq1 = _mm_set1_pd(charge[inr+1]);
1273 jq2 = _mm_set1_pd(charge[inr+2]);
1274 qq00 = _mm_mul_pd(iq0,jq0);
1275 qq01 = _mm_mul_pd(iq0,jq1);
1276 qq02 = _mm_mul_pd(iq0,jq2);
1277 qq10 = _mm_mul_pd(iq1,jq0);
1278 qq11 = _mm_mul_pd(iq1,jq1);
1279 qq12 = _mm_mul_pd(iq1,jq2);
1280 qq20 = _mm_mul_pd(iq2,jq0);
1281 qq21 = _mm_mul_pd(iq2,jq1);
1282 qq22 = _mm_mul_pd(iq2,jq2);
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,
1308 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1310 fix0 = _mm_setzero_pd();
1311 fiy0 = _mm_setzero_pd();
1312 fiz0 = _mm_setzero_pd();
1313 fix1 = _mm_setzero_pd();
1314 fiy1 = _mm_setzero_pd();
1315 fiz1 = _mm_setzero_pd();
1316 fix2 = _mm_setzero_pd();
1317 fiy2 = _mm_setzero_pd();
1318 fiz2 = _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,x+j_coord_offsetB,
1332 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1334 /* Calculate displacement vector */
1335 dx00 = _mm_sub_pd(ix0,jx0);
1336 dy00 = _mm_sub_pd(iy0,jy0);
1337 dz00 = _mm_sub_pd(iz0,jz0);
1338 dx01 = _mm_sub_pd(ix0,jx1);
1339 dy01 = _mm_sub_pd(iy0,jy1);
1340 dz01 = _mm_sub_pd(iz0,jz1);
1341 dx02 = _mm_sub_pd(ix0,jx2);
1342 dy02 = _mm_sub_pd(iy0,jy2);
1343 dz02 = _mm_sub_pd(iz0,jz2);
1344 dx10 = _mm_sub_pd(ix1,jx0);
1345 dy10 = _mm_sub_pd(iy1,jy0);
1346 dz10 = _mm_sub_pd(iz1,jz0);
1347 dx11 = _mm_sub_pd(ix1,jx1);
1348 dy11 = _mm_sub_pd(iy1,jy1);
1349 dz11 = _mm_sub_pd(iz1,jz1);
1350 dx12 = _mm_sub_pd(ix1,jx2);
1351 dy12 = _mm_sub_pd(iy1,jy2);
1352 dz12 = _mm_sub_pd(iz1,jz2);
1353 dx20 = _mm_sub_pd(ix2,jx0);
1354 dy20 = _mm_sub_pd(iy2,jy0);
1355 dz20 = _mm_sub_pd(iz2,jz0);
1356 dx21 = _mm_sub_pd(ix2,jx1);
1357 dy21 = _mm_sub_pd(iy2,jy1);
1358 dz21 = _mm_sub_pd(iz2,jz1);
1359 dx22 = _mm_sub_pd(ix2,jx2);
1360 dy22 = _mm_sub_pd(iy2,jy2);
1361 dz22 = _mm_sub_pd(iz2,jz2);
1363 /* Calculate squared distance and things based on it */
1364 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1365 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1366 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1367 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1368 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1369 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1370 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1371 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1372 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1374 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1375 rinv01 = gmx_mm_invsqrt_pd(rsq01);
1376 rinv02 = gmx_mm_invsqrt_pd(rsq02);
1377 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1378 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1379 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1380 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1381 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1382 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1384 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1385 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
1386 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
1387 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1388 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1389 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1390 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1391 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1392 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1394 fjx0 = _mm_setzero_pd();
1395 fjy0 = _mm_setzero_pd();
1396 fjz0 = _mm_setzero_pd();
1397 fjx1 = _mm_setzero_pd();
1398 fjy1 = _mm_setzero_pd();
1399 fjz1 = _mm_setzero_pd();
1400 fjx2 = _mm_setzero_pd();
1401 fjy2 = _mm_setzero_pd();
1402 fjz2 = _mm_setzero_pd();
1404 /**************************
1405 * CALCULATE INTERACTIONS *
1406 **************************/
1408 r00 = _mm_mul_pd(rsq00,rinv00);
1410 /* EWALD ELECTROSTATICS */
1412 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1413 ewrt = _mm_mul_pd(r00,ewtabscale);
1414 ewitab = _mm_cvttpd_epi32(ewrt);
1415 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1416 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1418 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1419 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
1423 /* Calculate temporary vectorial force */
1424 tx = _mm_mul_pd(fscal,dx00);
1425 ty = _mm_mul_pd(fscal,dy00);
1426 tz = _mm_mul_pd(fscal,dz00);
1428 /* Update vectorial force */
1429 fix0 = _mm_add_pd(fix0,tx);
1430 fiy0 = _mm_add_pd(fiy0,ty);
1431 fiz0 = _mm_add_pd(fiz0,tz);
1433 fjx0 = _mm_add_pd(fjx0,tx);
1434 fjy0 = _mm_add_pd(fjy0,ty);
1435 fjz0 = _mm_add_pd(fjz0,tz);
1437 /**************************
1438 * CALCULATE INTERACTIONS *
1439 **************************/
1441 r01 = _mm_mul_pd(rsq01,rinv01);
1443 /* EWALD ELECTROSTATICS */
1445 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1446 ewrt = _mm_mul_pd(r01,ewtabscale);
1447 ewitab = _mm_cvttpd_epi32(ewrt);
1448 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1449 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1451 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1452 felec = _mm_mul_pd(_mm_mul_pd(qq01,rinv01),_mm_sub_pd(rinvsq01,felec));
1456 /* Calculate temporary vectorial force */
1457 tx = _mm_mul_pd(fscal,dx01);
1458 ty = _mm_mul_pd(fscal,dy01);
1459 tz = _mm_mul_pd(fscal,dz01);
1461 /* Update vectorial force */
1462 fix0 = _mm_add_pd(fix0,tx);
1463 fiy0 = _mm_add_pd(fiy0,ty);
1464 fiz0 = _mm_add_pd(fiz0,tz);
1466 fjx1 = _mm_add_pd(fjx1,tx);
1467 fjy1 = _mm_add_pd(fjy1,ty);
1468 fjz1 = _mm_add_pd(fjz1,tz);
1470 /**************************
1471 * CALCULATE INTERACTIONS *
1472 **************************/
1474 r02 = _mm_mul_pd(rsq02,rinv02);
1476 /* EWALD ELECTROSTATICS */
1478 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1479 ewrt = _mm_mul_pd(r02,ewtabscale);
1480 ewitab = _mm_cvttpd_epi32(ewrt);
1481 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1482 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1484 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1485 felec = _mm_mul_pd(_mm_mul_pd(qq02,rinv02),_mm_sub_pd(rinvsq02,felec));
1489 /* Calculate temporary vectorial force */
1490 tx = _mm_mul_pd(fscal,dx02);
1491 ty = _mm_mul_pd(fscal,dy02);
1492 tz = _mm_mul_pd(fscal,dz02);
1494 /* Update vectorial force */
1495 fix0 = _mm_add_pd(fix0,tx);
1496 fiy0 = _mm_add_pd(fiy0,ty);
1497 fiz0 = _mm_add_pd(fiz0,tz);
1499 fjx2 = _mm_add_pd(fjx2,tx);
1500 fjy2 = _mm_add_pd(fjy2,ty);
1501 fjz2 = _mm_add_pd(fjz2,tz);
1503 /**************************
1504 * CALCULATE INTERACTIONS *
1505 **************************/
1507 r10 = _mm_mul_pd(rsq10,rinv10);
1509 /* EWALD ELECTROSTATICS */
1511 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1512 ewrt = _mm_mul_pd(r10,ewtabscale);
1513 ewitab = _mm_cvttpd_epi32(ewrt);
1514 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1515 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1517 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1518 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
1522 /* Calculate temporary vectorial force */
1523 tx = _mm_mul_pd(fscal,dx10);
1524 ty = _mm_mul_pd(fscal,dy10);
1525 tz = _mm_mul_pd(fscal,dz10);
1527 /* Update vectorial force */
1528 fix1 = _mm_add_pd(fix1,tx);
1529 fiy1 = _mm_add_pd(fiy1,ty);
1530 fiz1 = _mm_add_pd(fiz1,tz);
1532 fjx0 = _mm_add_pd(fjx0,tx);
1533 fjy0 = _mm_add_pd(fjy0,ty);
1534 fjz0 = _mm_add_pd(fjz0,tz);
1536 /**************************
1537 * CALCULATE INTERACTIONS *
1538 **************************/
1540 r11 = _mm_mul_pd(rsq11,rinv11);
1542 /* EWALD ELECTROSTATICS */
1544 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1545 ewrt = _mm_mul_pd(r11,ewtabscale);
1546 ewitab = _mm_cvttpd_epi32(ewrt);
1547 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1548 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1550 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1551 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
1555 /* Calculate temporary vectorial force */
1556 tx = _mm_mul_pd(fscal,dx11);
1557 ty = _mm_mul_pd(fscal,dy11);
1558 tz = _mm_mul_pd(fscal,dz11);
1560 /* Update vectorial force */
1561 fix1 = _mm_add_pd(fix1,tx);
1562 fiy1 = _mm_add_pd(fiy1,ty);
1563 fiz1 = _mm_add_pd(fiz1,tz);
1565 fjx1 = _mm_add_pd(fjx1,tx);
1566 fjy1 = _mm_add_pd(fjy1,ty);
1567 fjz1 = _mm_add_pd(fjz1,tz);
1569 /**************************
1570 * CALCULATE INTERACTIONS *
1571 **************************/
1573 r12 = _mm_mul_pd(rsq12,rinv12);
1575 /* EWALD ELECTROSTATICS */
1577 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1578 ewrt = _mm_mul_pd(r12,ewtabscale);
1579 ewitab = _mm_cvttpd_epi32(ewrt);
1580 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1581 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1583 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1584 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
1588 /* Calculate temporary vectorial force */
1589 tx = _mm_mul_pd(fscal,dx12);
1590 ty = _mm_mul_pd(fscal,dy12);
1591 tz = _mm_mul_pd(fscal,dz12);
1593 /* Update vectorial force */
1594 fix1 = _mm_add_pd(fix1,tx);
1595 fiy1 = _mm_add_pd(fiy1,ty);
1596 fiz1 = _mm_add_pd(fiz1,tz);
1598 fjx2 = _mm_add_pd(fjx2,tx);
1599 fjy2 = _mm_add_pd(fjy2,ty);
1600 fjz2 = _mm_add_pd(fjz2,tz);
1602 /**************************
1603 * CALCULATE INTERACTIONS *
1604 **************************/
1606 r20 = _mm_mul_pd(rsq20,rinv20);
1608 /* EWALD ELECTROSTATICS */
1610 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1611 ewrt = _mm_mul_pd(r20,ewtabscale);
1612 ewitab = _mm_cvttpd_epi32(ewrt);
1613 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1614 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1616 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1617 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1621 /* Calculate temporary vectorial force */
1622 tx = _mm_mul_pd(fscal,dx20);
1623 ty = _mm_mul_pd(fscal,dy20);
1624 tz = _mm_mul_pd(fscal,dz20);
1626 /* Update vectorial force */
1627 fix2 = _mm_add_pd(fix2,tx);
1628 fiy2 = _mm_add_pd(fiy2,ty);
1629 fiz2 = _mm_add_pd(fiz2,tz);
1631 fjx0 = _mm_add_pd(fjx0,tx);
1632 fjy0 = _mm_add_pd(fjy0,ty);
1633 fjz0 = _mm_add_pd(fjz0,tz);
1635 /**************************
1636 * CALCULATE INTERACTIONS *
1637 **************************/
1639 r21 = _mm_mul_pd(rsq21,rinv21);
1641 /* EWALD ELECTROSTATICS */
1643 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1644 ewrt = _mm_mul_pd(r21,ewtabscale);
1645 ewitab = _mm_cvttpd_epi32(ewrt);
1646 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1647 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1649 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1650 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
1654 /* Calculate temporary vectorial force */
1655 tx = _mm_mul_pd(fscal,dx21);
1656 ty = _mm_mul_pd(fscal,dy21);
1657 tz = _mm_mul_pd(fscal,dz21);
1659 /* Update vectorial force */
1660 fix2 = _mm_add_pd(fix2,tx);
1661 fiy2 = _mm_add_pd(fiy2,ty);
1662 fiz2 = _mm_add_pd(fiz2,tz);
1664 fjx1 = _mm_add_pd(fjx1,tx);
1665 fjy1 = _mm_add_pd(fjy1,ty);
1666 fjz1 = _mm_add_pd(fjz1,tz);
1668 /**************************
1669 * CALCULATE INTERACTIONS *
1670 **************************/
1672 r22 = _mm_mul_pd(rsq22,rinv22);
1674 /* EWALD ELECTROSTATICS */
1676 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1677 ewrt = _mm_mul_pd(r22,ewtabscale);
1678 ewitab = _mm_cvttpd_epi32(ewrt);
1679 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1680 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1682 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1683 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
1687 /* Calculate temporary vectorial force */
1688 tx = _mm_mul_pd(fscal,dx22);
1689 ty = _mm_mul_pd(fscal,dy22);
1690 tz = _mm_mul_pd(fscal,dz22);
1692 /* Update vectorial force */
1693 fix2 = _mm_add_pd(fix2,tx);
1694 fiy2 = _mm_add_pd(fiy2,ty);
1695 fiz2 = _mm_add_pd(fiz2,tz);
1697 fjx2 = _mm_add_pd(fjx2,tx);
1698 fjy2 = _mm_add_pd(fjy2,ty);
1699 fjz2 = _mm_add_pd(fjz2,tz);
1701 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1703 /* Inner loop uses 324 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,
1714 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1716 /* Calculate displacement vector */
1717 dx00 = _mm_sub_pd(ix0,jx0);
1718 dy00 = _mm_sub_pd(iy0,jy0);
1719 dz00 = _mm_sub_pd(iz0,jz0);
1720 dx01 = _mm_sub_pd(ix0,jx1);
1721 dy01 = _mm_sub_pd(iy0,jy1);
1722 dz01 = _mm_sub_pd(iz0,jz1);
1723 dx02 = _mm_sub_pd(ix0,jx2);
1724 dy02 = _mm_sub_pd(iy0,jy2);
1725 dz02 = _mm_sub_pd(iz0,jz2);
1726 dx10 = _mm_sub_pd(ix1,jx0);
1727 dy10 = _mm_sub_pd(iy1,jy0);
1728 dz10 = _mm_sub_pd(iz1,jz0);
1729 dx11 = _mm_sub_pd(ix1,jx1);
1730 dy11 = _mm_sub_pd(iy1,jy1);
1731 dz11 = _mm_sub_pd(iz1,jz1);
1732 dx12 = _mm_sub_pd(ix1,jx2);
1733 dy12 = _mm_sub_pd(iy1,jy2);
1734 dz12 = _mm_sub_pd(iz1,jz2);
1735 dx20 = _mm_sub_pd(ix2,jx0);
1736 dy20 = _mm_sub_pd(iy2,jy0);
1737 dz20 = _mm_sub_pd(iz2,jz0);
1738 dx21 = _mm_sub_pd(ix2,jx1);
1739 dy21 = _mm_sub_pd(iy2,jy1);
1740 dz21 = _mm_sub_pd(iz2,jz1);
1741 dx22 = _mm_sub_pd(ix2,jx2);
1742 dy22 = _mm_sub_pd(iy2,jy2);
1743 dz22 = _mm_sub_pd(iz2,jz2);
1745 /* Calculate squared distance and things based on it */
1746 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1747 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1748 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1749 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1750 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1751 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1752 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1753 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1754 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1756 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1757 rinv01 = gmx_mm_invsqrt_pd(rsq01);
1758 rinv02 = gmx_mm_invsqrt_pd(rsq02);
1759 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1760 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1761 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1762 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1763 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1764 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1766 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1767 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
1768 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
1769 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1770 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1771 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1772 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1773 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1774 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1776 fjx0 = _mm_setzero_pd();
1777 fjy0 = _mm_setzero_pd();
1778 fjz0 = _mm_setzero_pd();
1779 fjx1 = _mm_setzero_pd();
1780 fjy1 = _mm_setzero_pd();
1781 fjz1 = _mm_setzero_pd();
1782 fjx2 = _mm_setzero_pd();
1783 fjy2 = _mm_setzero_pd();
1784 fjz2 = _mm_setzero_pd();
1786 /**************************
1787 * CALCULATE INTERACTIONS *
1788 **************************/
1790 r00 = _mm_mul_pd(rsq00,rinv00);
1792 /* EWALD ELECTROSTATICS */
1794 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1795 ewrt = _mm_mul_pd(r00,ewtabscale);
1796 ewitab = _mm_cvttpd_epi32(ewrt);
1797 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1798 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1799 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1800 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
1804 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1806 /* Calculate temporary vectorial force */
1807 tx = _mm_mul_pd(fscal,dx00);
1808 ty = _mm_mul_pd(fscal,dy00);
1809 tz = _mm_mul_pd(fscal,dz00);
1811 /* Update vectorial force */
1812 fix0 = _mm_add_pd(fix0,tx);
1813 fiy0 = _mm_add_pd(fiy0,ty);
1814 fiz0 = _mm_add_pd(fiz0,tz);
1816 fjx0 = _mm_add_pd(fjx0,tx);
1817 fjy0 = _mm_add_pd(fjy0,ty);
1818 fjz0 = _mm_add_pd(fjz0,tz);
1820 /**************************
1821 * CALCULATE INTERACTIONS *
1822 **************************/
1824 r01 = _mm_mul_pd(rsq01,rinv01);
1826 /* EWALD ELECTROSTATICS */
1828 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1829 ewrt = _mm_mul_pd(r01,ewtabscale);
1830 ewitab = _mm_cvttpd_epi32(ewrt);
1831 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1832 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1833 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1834 felec = _mm_mul_pd(_mm_mul_pd(qq01,rinv01),_mm_sub_pd(rinvsq01,felec));
1838 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1840 /* Calculate temporary vectorial force */
1841 tx = _mm_mul_pd(fscal,dx01);
1842 ty = _mm_mul_pd(fscal,dy01);
1843 tz = _mm_mul_pd(fscal,dz01);
1845 /* Update vectorial force */
1846 fix0 = _mm_add_pd(fix0,tx);
1847 fiy0 = _mm_add_pd(fiy0,ty);
1848 fiz0 = _mm_add_pd(fiz0,tz);
1850 fjx1 = _mm_add_pd(fjx1,tx);
1851 fjy1 = _mm_add_pd(fjy1,ty);
1852 fjz1 = _mm_add_pd(fjz1,tz);
1854 /**************************
1855 * CALCULATE INTERACTIONS *
1856 **************************/
1858 r02 = _mm_mul_pd(rsq02,rinv02);
1860 /* EWALD ELECTROSTATICS */
1862 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1863 ewrt = _mm_mul_pd(r02,ewtabscale);
1864 ewitab = _mm_cvttpd_epi32(ewrt);
1865 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1866 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1867 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1868 felec = _mm_mul_pd(_mm_mul_pd(qq02,rinv02),_mm_sub_pd(rinvsq02,felec));
1872 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1874 /* Calculate temporary vectorial force */
1875 tx = _mm_mul_pd(fscal,dx02);
1876 ty = _mm_mul_pd(fscal,dy02);
1877 tz = _mm_mul_pd(fscal,dz02);
1879 /* Update vectorial force */
1880 fix0 = _mm_add_pd(fix0,tx);
1881 fiy0 = _mm_add_pd(fiy0,ty);
1882 fiz0 = _mm_add_pd(fiz0,tz);
1884 fjx2 = _mm_add_pd(fjx2,tx);
1885 fjy2 = _mm_add_pd(fjy2,ty);
1886 fjz2 = _mm_add_pd(fjz2,tz);
1888 /**************************
1889 * CALCULATE INTERACTIONS *
1890 **************************/
1892 r10 = _mm_mul_pd(rsq10,rinv10);
1894 /* EWALD ELECTROSTATICS */
1896 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1897 ewrt = _mm_mul_pd(r10,ewtabscale);
1898 ewitab = _mm_cvttpd_epi32(ewrt);
1899 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1900 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1901 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1902 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
1906 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1908 /* Calculate temporary vectorial force */
1909 tx = _mm_mul_pd(fscal,dx10);
1910 ty = _mm_mul_pd(fscal,dy10);
1911 tz = _mm_mul_pd(fscal,dz10);
1913 /* Update vectorial force */
1914 fix1 = _mm_add_pd(fix1,tx);
1915 fiy1 = _mm_add_pd(fiy1,ty);
1916 fiz1 = _mm_add_pd(fiz1,tz);
1918 fjx0 = _mm_add_pd(fjx0,tx);
1919 fjy0 = _mm_add_pd(fjy0,ty);
1920 fjz0 = _mm_add_pd(fjz0,tz);
1922 /**************************
1923 * CALCULATE INTERACTIONS *
1924 **************************/
1926 r11 = _mm_mul_pd(rsq11,rinv11);
1928 /* EWALD ELECTROSTATICS */
1930 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1931 ewrt = _mm_mul_pd(r11,ewtabscale);
1932 ewitab = _mm_cvttpd_epi32(ewrt);
1933 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1934 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1935 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1936 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
1940 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1942 /* Calculate temporary vectorial force */
1943 tx = _mm_mul_pd(fscal,dx11);
1944 ty = _mm_mul_pd(fscal,dy11);
1945 tz = _mm_mul_pd(fscal,dz11);
1947 /* Update vectorial force */
1948 fix1 = _mm_add_pd(fix1,tx);
1949 fiy1 = _mm_add_pd(fiy1,ty);
1950 fiz1 = _mm_add_pd(fiz1,tz);
1952 fjx1 = _mm_add_pd(fjx1,tx);
1953 fjy1 = _mm_add_pd(fjy1,ty);
1954 fjz1 = _mm_add_pd(fjz1,tz);
1956 /**************************
1957 * CALCULATE INTERACTIONS *
1958 **************************/
1960 r12 = _mm_mul_pd(rsq12,rinv12);
1962 /* EWALD ELECTROSTATICS */
1964 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1965 ewrt = _mm_mul_pd(r12,ewtabscale);
1966 ewitab = _mm_cvttpd_epi32(ewrt);
1967 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1968 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1969 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1970 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
1974 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1976 /* Calculate temporary vectorial force */
1977 tx = _mm_mul_pd(fscal,dx12);
1978 ty = _mm_mul_pd(fscal,dy12);
1979 tz = _mm_mul_pd(fscal,dz12);
1981 /* Update vectorial force */
1982 fix1 = _mm_add_pd(fix1,tx);
1983 fiy1 = _mm_add_pd(fiy1,ty);
1984 fiz1 = _mm_add_pd(fiz1,tz);
1986 fjx2 = _mm_add_pd(fjx2,tx);
1987 fjy2 = _mm_add_pd(fjy2,ty);
1988 fjz2 = _mm_add_pd(fjz2,tz);
1990 /**************************
1991 * CALCULATE INTERACTIONS *
1992 **************************/
1994 r20 = _mm_mul_pd(rsq20,rinv20);
1996 /* EWALD ELECTROSTATICS */
1998 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1999 ewrt = _mm_mul_pd(r20,ewtabscale);
2000 ewitab = _mm_cvttpd_epi32(ewrt);
2001 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2002 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2003 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2004 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
2008 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2010 /* Calculate temporary vectorial force */
2011 tx = _mm_mul_pd(fscal,dx20);
2012 ty = _mm_mul_pd(fscal,dy20);
2013 tz = _mm_mul_pd(fscal,dz20);
2015 /* Update vectorial force */
2016 fix2 = _mm_add_pd(fix2,tx);
2017 fiy2 = _mm_add_pd(fiy2,ty);
2018 fiz2 = _mm_add_pd(fiz2,tz);
2020 fjx0 = _mm_add_pd(fjx0,tx);
2021 fjy0 = _mm_add_pd(fjy0,ty);
2022 fjz0 = _mm_add_pd(fjz0,tz);
2024 /**************************
2025 * CALCULATE INTERACTIONS *
2026 **************************/
2028 r21 = _mm_mul_pd(rsq21,rinv21);
2030 /* EWALD ELECTROSTATICS */
2032 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2033 ewrt = _mm_mul_pd(r21,ewtabscale);
2034 ewitab = _mm_cvttpd_epi32(ewrt);
2035 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2036 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2037 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2038 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
2042 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2044 /* Calculate temporary vectorial force */
2045 tx = _mm_mul_pd(fscal,dx21);
2046 ty = _mm_mul_pd(fscal,dy21);
2047 tz = _mm_mul_pd(fscal,dz21);
2049 /* Update vectorial force */
2050 fix2 = _mm_add_pd(fix2,tx);
2051 fiy2 = _mm_add_pd(fiy2,ty);
2052 fiz2 = _mm_add_pd(fiz2,tz);
2054 fjx1 = _mm_add_pd(fjx1,tx);
2055 fjy1 = _mm_add_pd(fjy1,ty);
2056 fjz1 = _mm_add_pd(fjz1,tz);
2058 /**************************
2059 * CALCULATE INTERACTIONS *
2060 **************************/
2062 r22 = _mm_mul_pd(rsq22,rinv22);
2064 /* EWALD ELECTROSTATICS */
2066 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2067 ewrt = _mm_mul_pd(r22,ewtabscale);
2068 ewitab = _mm_cvttpd_epi32(ewrt);
2069 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2070 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2071 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2072 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
2076 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2078 /* Calculate temporary vectorial force */
2079 tx = _mm_mul_pd(fscal,dx22);
2080 ty = _mm_mul_pd(fscal,dy22);
2081 tz = _mm_mul_pd(fscal,dz22);
2083 /* Update vectorial force */
2084 fix2 = _mm_add_pd(fix2,tx);
2085 fiy2 = _mm_add_pd(fiy2,ty);
2086 fiz2 = _mm_add_pd(fiz2,tz);
2088 fjx2 = _mm_add_pd(fjx2,tx);
2089 fjy2 = _mm_add_pd(fjy2,ty);
2090 fjz2 = _mm_add_pd(fjz2,tz);
2092 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2094 /* Inner loop uses 324 flops */
2097 /* End of innermost loop */
2099 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2100 f+i_coord_offset,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_W3W3_F,outeriter*18 + inneriter*324);