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36 * Note: this file was generated by the GROMACS sse4_1_double kernel generator.
42 #include "../nb_kernel.h"
43 #include "types/simple.h"
44 #include "gromacs/math/vec.h"
47 #include "gromacs/simd/math_x86_sse4_1_double.h"
48 #include "kernelutil_x86_sse4_1_double.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwNone_GeomW3W3_VF_sse4_1_double
52 * Electrostatics interaction: Ewald
53 * VdW interaction: None
54 * Geometry: Water3-Water3
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecEw_VdwNone_GeomW3W3_VF_sse4_1_double
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
75 int j_coord_offsetA,j_coord_offsetB;
76 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
78 real *shiftvec,*fshift,*x,*f;
79 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
81 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
83 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
85 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
86 int vdwjidx0A,vdwjidx0B;
87 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
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 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
93 __m128d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
94 __m128d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
95 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
96 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
97 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
98 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
99 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
100 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
101 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
104 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
106 __m128d dummy_mask,cutoff_mask;
107 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
108 __m128d one = _mm_set1_pd(1.0);
109 __m128d two = _mm_set1_pd(2.0);
115 jindex = nlist->jindex;
117 shiftidx = nlist->shift;
119 shiftvec = fr->shift_vec[0];
120 fshift = fr->fshift[0];
121 facel = _mm_set1_pd(fr->epsfac);
122 charge = mdatoms->chargeA;
124 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
125 ewtab = fr->ic->tabq_coul_FDV0;
126 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
127 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
129 /* Setup water-specific parameters */
130 inr = nlist->iinr[0];
131 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
132 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
133 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
135 jq0 = _mm_set1_pd(charge[inr+0]);
136 jq1 = _mm_set1_pd(charge[inr+1]);
137 jq2 = _mm_set1_pd(charge[inr+2]);
138 qq00 = _mm_mul_pd(iq0,jq0);
139 qq01 = _mm_mul_pd(iq0,jq1);
140 qq02 = _mm_mul_pd(iq0,jq2);
141 qq10 = _mm_mul_pd(iq1,jq0);
142 qq11 = _mm_mul_pd(iq1,jq1);
143 qq12 = _mm_mul_pd(iq1,jq2);
144 qq20 = _mm_mul_pd(iq2,jq0);
145 qq21 = _mm_mul_pd(iq2,jq1);
146 qq22 = _mm_mul_pd(iq2,jq2);
148 /* Avoid stupid compiler warnings */
156 /* Start outer loop over neighborlists */
157 for(iidx=0; iidx<nri; iidx++)
159 /* Load shift vector for this list */
160 i_shift_offset = DIM*shiftidx[iidx];
162 /* Load limits for loop over neighbors */
163 j_index_start = jindex[iidx];
164 j_index_end = jindex[iidx+1];
166 /* Get outer coordinate index */
168 i_coord_offset = DIM*inr;
170 /* Load i particle coords and add shift vector */
171 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
172 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
174 fix0 = _mm_setzero_pd();
175 fiy0 = _mm_setzero_pd();
176 fiz0 = _mm_setzero_pd();
177 fix1 = _mm_setzero_pd();
178 fiy1 = _mm_setzero_pd();
179 fiz1 = _mm_setzero_pd();
180 fix2 = _mm_setzero_pd();
181 fiy2 = _mm_setzero_pd();
182 fiz2 = _mm_setzero_pd();
184 /* Reset potential sums */
185 velecsum = _mm_setzero_pd();
187 /* Start inner kernel loop */
188 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
191 /* Get j neighbor index, and coordinate index */
194 j_coord_offsetA = DIM*jnrA;
195 j_coord_offsetB = DIM*jnrB;
197 /* load j atom coordinates */
198 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
199 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
201 /* Calculate displacement vector */
202 dx00 = _mm_sub_pd(ix0,jx0);
203 dy00 = _mm_sub_pd(iy0,jy0);
204 dz00 = _mm_sub_pd(iz0,jz0);
205 dx01 = _mm_sub_pd(ix0,jx1);
206 dy01 = _mm_sub_pd(iy0,jy1);
207 dz01 = _mm_sub_pd(iz0,jz1);
208 dx02 = _mm_sub_pd(ix0,jx2);
209 dy02 = _mm_sub_pd(iy0,jy2);
210 dz02 = _mm_sub_pd(iz0,jz2);
211 dx10 = _mm_sub_pd(ix1,jx0);
212 dy10 = _mm_sub_pd(iy1,jy0);
213 dz10 = _mm_sub_pd(iz1,jz0);
214 dx11 = _mm_sub_pd(ix1,jx1);
215 dy11 = _mm_sub_pd(iy1,jy1);
216 dz11 = _mm_sub_pd(iz1,jz1);
217 dx12 = _mm_sub_pd(ix1,jx2);
218 dy12 = _mm_sub_pd(iy1,jy2);
219 dz12 = _mm_sub_pd(iz1,jz2);
220 dx20 = _mm_sub_pd(ix2,jx0);
221 dy20 = _mm_sub_pd(iy2,jy0);
222 dz20 = _mm_sub_pd(iz2,jz0);
223 dx21 = _mm_sub_pd(ix2,jx1);
224 dy21 = _mm_sub_pd(iy2,jy1);
225 dz21 = _mm_sub_pd(iz2,jz1);
226 dx22 = _mm_sub_pd(ix2,jx2);
227 dy22 = _mm_sub_pd(iy2,jy2);
228 dz22 = _mm_sub_pd(iz2,jz2);
230 /* Calculate squared distance and things based on it */
231 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
232 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
233 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
234 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
235 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
236 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
237 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
238 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
239 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
241 rinv00 = gmx_mm_invsqrt_pd(rsq00);
242 rinv01 = gmx_mm_invsqrt_pd(rsq01);
243 rinv02 = gmx_mm_invsqrt_pd(rsq02);
244 rinv10 = gmx_mm_invsqrt_pd(rsq10);
245 rinv11 = gmx_mm_invsqrt_pd(rsq11);
246 rinv12 = gmx_mm_invsqrt_pd(rsq12);
247 rinv20 = gmx_mm_invsqrt_pd(rsq20);
248 rinv21 = gmx_mm_invsqrt_pd(rsq21);
249 rinv22 = gmx_mm_invsqrt_pd(rsq22);
251 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
252 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
253 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
254 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
255 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
256 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
257 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
258 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
259 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
261 fjx0 = _mm_setzero_pd();
262 fjy0 = _mm_setzero_pd();
263 fjz0 = _mm_setzero_pd();
264 fjx1 = _mm_setzero_pd();
265 fjy1 = _mm_setzero_pd();
266 fjz1 = _mm_setzero_pd();
267 fjx2 = _mm_setzero_pd();
268 fjy2 = _mm_setzero_pd();
269 fjz2 = _mm_setzero_pd();
271 /**************************
272 * CALCULATE INTERACTIONS *
273 **************************/
275 r00 = _mm_mul_pd(rsq00,rinv00);
277 /* EWALD ELECTROSTATICS */
279 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
280 ewrt = _mm_mul_pd(r00,ewtabscale);
281 ewitab = _mm_cvttpd_epi32(ewrt);
282 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
283 ewitab = _mm_slli_epi32(ewitab,2);
284 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
285 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
286 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
287 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
288 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
289 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
290 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
291 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
292 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
293 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
295 /* Update potential sum for this i atom from the interaction with this j atom. */
296 velecsum = _mm_add_pd(velecsum,velec);
300 /* Calculate temporary vectorial force */
301 tx = _mm_mul_pd(fscal,dx00);
302 ty = _mm_mul_pd(fscal,dy00);
303 tz = _mm_mul_pd(fscal,dz00);
305 /* Update vectorial force */
306 fix0 = _mm_add_pd(fix0,tx);
307 fiy0 = _mm_add_pd(fiy0,ty);
308 fiz0 = _mm_add_pd(fiz0,tz);
310 fjx0 = _mm_add_pd(fjx0,tx);
311 fjy0 = _mm_add_pd(fjy0,ty);
312 fjz0 = _mm_add_pd(fjz0,tz);
314 /**************************
315 * CALCULATE INTERACTIONS *
316 **************************/
318 r01 = _mm_mul_pd(rsq01,rinv01);
320 /* EWALD ELECTROSTATICS */
322 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
323 ewrt = _mm_mul_pd(r01,ewtabscale);
324 ewitab = _mm_cvttpd_epi32(ewrt);
325 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
326 ewitab = _mm_slli_epi32(ewitab,2);
327 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
328 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
329 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
330 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
331 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
332 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
333 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
334 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
335 velec = _mm_mul_pd(qq01,_mm_sub_pd(rinv01,velec));
336 felec = _mm_mul_pd(_mm_mul_pd(qq01,rinv01),_mm_sub_pd(rinvsq01,felec));
338 /* Update potential sum for this i atom from the interaction with this j atom. */
339 velecsum = _mm_add_pd(velecsum,velec);
343 /* Calculate temporary vectorial force */
344 tx = _mm_mul_pd(fscal,dx01);
345 ty = _mm_mul_pd(fscal,dy01);
346 tz = _mm_mul_pd(fscal,dz01);
348 /* Update vectorial force */
349 fix0 = _mm_add_pd(fix0,tx);
350 fiy0 = _mm_add_pd(fiy0,ty);
351 fiz0 = _mm_add_pd(fiz0,tz);
353 fjx1 = _mm_add_pd(fjx1,tx);
354 fjy1 = _mm_add_pd(fjy1,ty);
355 fjz1 = _mm_add_pd(fjz1,tz);
357 /**************************
358 * CALCULATE INTERACTIONS *
359 **************************/
361 r02 = _mm_mul_pd(rsq02,rinv02);
363 /* EWALD ELECTROSTATICS */
365 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
366 ewrt = _mm_mul_pd(r02,ewtabscale);
367 ewitab = _mm_cvttpd_epi32(ewrt);
368 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
369 ewitab = _mm_slli_epi32(ewitab,2);
370 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
371 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
372 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
373 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
374 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
375 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
376 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
377 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
378 velec = _mm_mul_pd(qq02,_mm_sub_pd(rinv02,velec));
379 felec = _mm_mul_pd(_mm_mul_pd(qq02,rinv02),_mm_sub_pd(rinvsq02,felec));
381 /* Update potential sum for this i atom from the interaction with this j atom. */
382 velecsum = _mm_add_pd(velecsum,velec);
386 /* Calculate temporary vectorial force */
387 tx = _mm_mul_pd(fscal,dx02);
388 ty = _mm_mul_pd(fscal,dy02);
389 tz = _mm_mul_pd(fscal,dz02);
391 /* Update vectorial force */
392 fix0 = _mm_add_pd(fix0,tx);
393 fiy0 = _mm_add_pd(fiy0,ty);
394 fiz0 = _mm_add_pd(fiz0,tz);
396 fjx2 = _mm_add_pd(fjx2,tx);
397 fjy2 = _mm_add_pd(fjy2,ty);
398 fjz2 = _mm_add_pd(fjz2,tz);
400 /**************************
401 * CALCULATE INTERACTIONS *
402 **************************/
404 r10 = _mm_mul_pd(rsq10,rinv10);
406 /* EWALD ELECTROSTATICS */
408 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
409 ewrt = _mm_mul_pd(r10,ewtabscale);
410 ewitab = _mm_cvttpd_epi32(ewrt);
411 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
412 ewitab = _mm_slli_epi32(ewitab,2);
413 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
414 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
415 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
416 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
417 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
418 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
419 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
420 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
421 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
422 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
424 /* Update potential sum for this i atom from the interaction with this j atom. */
425 velecsum = _mm_add_pd(velecsum,velec);
429 /* Calculate temporary vectorial force */
430 tx = _mm_mul_pd(fscal,dx10);
431 ty = _mm_mul_pd(fscal,dy10);
432 tz = _mm_mul_pd(fscal,dz10);
434 /* Update vectorial force */
435 fix1 = _mm_add_pd(fix1,tx);
436 fiy1 = _mm_add_pd(fiy1,ty);
437 fiz1 = _mm_add_pd(fiz1,tz);
439 fjx0 = _mm_add_pd(fjx0,tx);
440 fjy0 = _mm_add_pd(fjy0,ty);
441 fjz0 = _mm_add_pd(fjz0,tz);
443 /**************************
444 * CALCULATE INTERACTIONS *
445 **************************/
447 r11 = _mm_mul_pd(rsq11,rinv11);
449 /* EWALD ELECTROSTATICS */
451 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
452 ewrt = _mm_mul_pd(r11,ewtabscale);
453 ewitab = _mm_cvttpd_epi32(ewrt);
454 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
455 ewitab = _mm_slli_epi32(ewitab,2);
456 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
457 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
458 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
459 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
460 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
461 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
462 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
463 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
464 velec = _mm_mul_pd(qq11,_mm_sub_pd(rinv11,velec));
465 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
467 /* Update potential sum for this i atom from the interaction with this j atom. */
468 velecsum = _mm_add_pd(velecsum,velec);
472 /* Calculate temporary vectorial force */
473 tx = _mm_mul_pd(fscal,dx11);
474 ty = _mm_mul_pd(fscal,dy11);
475 tz = _mm_mul_pd(fscal,dz11);
477 /* Update vectorial force */
478 fix1 = _mm_add_pd(fix1,tx);
479 fiy1 = _mm_add_pd(fiy1,ty);
480 fiz1 = _mm_add_pd(fiz1,tz);
482 fjx1 = _mm_add_pd(fjx1,tx);
483 fjy1 = _mm_add_pd(fjy1,ty);
484 fjz1 = _mm_add_pd(fjz1,tz);
486 /**************************
487 * CALCULATE INTERACTIONS *
488 **************************/
490 r12 = _mm_mul_pd(rsq12,rinv12);
492 /* EWALD ELECTROSTATICS */
494 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
495 ewrt = _mm_mul_pd(r12,ewtabscale);
496 ewitab = _mm_cvttpd_epi32(ewrt);
497 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
498 ewitab = _mm_slli_epi32(ewitab,2);
499 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
500 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
501 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
502 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
503 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
504 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
505 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
506 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
507 velec = _mm_mul_pd(qq12,_mm_sub_pd(rinv12,velec));
508 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
510 /* Update potential sum for this i atom from the interaction with this j atom. */
511 velecsum = _mm_add_pd(velecsum,velec);
515 /* Calculate temporary vectorial force */
516 tx = _mm_mul_pd(fscal,dx12);
517 ty = _mm_mul_pd(fscal,dy12);
518 tz = _mm_mul_pd(fscal,dz12);
520 /* Update vectorial force */
521 fix1 = _mm_add_pd(fix1,tx);
522 fiy1 = _mm_add_pd(fiy1,ty);
523 fiz1 = _mm_add_pd(fiz1,tz);
525 fjx2 = _mm_add_pd(fjx2,tx);
526 fjy2 = _mm_add_pd(fjy2,ty);
527 fjz2 = _mm_add_pd(fjz2,tz);
529 /**************************
530 * CALCULATE INTERACTIONS *
531 **************************/
533 r20 = _mm_mul_pd(rsq20,rinv20);
535 /* EWALD ELECTROSTATICS */
537 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
538 ewrt = _mm_mul_pd(r20,ewtabscale);
539 ewitab = _mm_cvttpd_epi32(ewrt);
540 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
541 ewitab = _mm_slli_epi32(ewitab,2);
542 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
543 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
544 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
545 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
546 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
547 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
548 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
549 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
550 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
551 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
553 /* Update potential sum for this i atom from the interaction with this j atom. */
554 velecsum = _mm_add_pd(velecsum,velec);
558 /* Calculate temporary vectorial force */
559 tx = _mm_mul_pd(fscal,dx20);
560 ty = _mm_mul_pd(fscal,dy20);
561 tz = _mm_mul_pd(fscal,dz20);
563 /* Update vectorial force */
564 fix2 = _mm_add_pd(fix2,tx);
565 fiy2 = _mm_add_pd(fiy2,ty);
566 fiz2 = _mm_add_pd(fiz2,tz);
568 fjx0 = _mm_add_pd(fjx0,tx);
569 fjy0 = _mm_add_pd(fjy0,ty);
570 fjz0 = _mm_add_pd(fjz0,tz);
572 /**************************
573 * CALCULATE INTERACTIONS *
574 **************************/
576 r21 = _mm_mul_pd(rsq21,rinv21);
578 /* EWALD ELECTROSTATICS */
580 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
581 ewrt = _mm_mul_pd(r21,ewtabscale);
582 ewitab = _mm_cvttpd_epi32(ewrt);
583 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
584 ewitab = _mm_slli_epi32(ewitab,2);
585 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
586 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
587 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
588 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
589 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
590 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
591 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
592 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
593 velec = _mm_mul_pd(qq21,_mm_sub_pd(rinv21,velec));
594 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
596 /* Update potential sum for this i atom from the interaction with this j atom. */
597 velecsum = _mm_add_pd(velecsum,velec);
601 /* Calculate temporary vectorial force */
602 tx = _mm_mul_pd(fscal,dx21);
603 ty = _mm_mul_pd(fscal,dy21);
604 tz = _mm_mul_pd(fscal,dz21);
606 /* Update vectorial force */
607 fix2 = _mm_add_pd(fix2,tx);
608 fiy2 = _mm_add_pd(fiy2,ty);
609 fiz2 = _mm_add_pd(fiz2,tz);
611 fjx1 = _mm_add_pd(fjx1,tx);
612 fjy1 = _mm_add_pd(fjy1,ty);
613 fjz1 = _mm_add_pd(fjz1,tz);
615 /**************************
616 * CALCULATE INTERACTIONS *
617 **************************/
619 r22 = _mm_mul_pd(rsq22,rinv22);
621 /* EWALD ELECTROSTATICS */
623 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
624 ewrt = _mm_mul_pd(r22,ewtabscale);
625 ewitab = _mm_cvttpd_epi32(ewrt);
626 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
627 ewitab = _mm_slli_epi32(ewitab,2);
628 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
629 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
630 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
631 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
632 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
633 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
634 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
635 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
636 velec = _mm_mul_pd(qq22,_mm_sub_pd(rinv22,velec));
637 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
639 /* Update potential sum for this i atom from the interaction with this j atom. */
640 velecsum = _mm_add_pd(velecsum,velec);
644 /* Calculate temporary vectorial force */
645 tx = _mm_mul_pd(fscal,dx22);
646 ty = _mm_mul_pd(fscal,dy22);
647 tz = _mm_mul_pd(fscal,dz22);
649 /* Update vectorial force */
650 fix2 = _mm_add_pd(fix2,tx);
651 fiy2 = _mm_add_pd(fiy2,ty);
652 fiz2 = _mm_add_pd(fiz2,tz);
654 fjx2 = _mm_add_pd(fjx2,tx);
655 fjy2 = _mm_add_pd(fjy2,ty);
656 fjz2 = _mm_add_pd(fjz2,tz);
658 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
660 /* Inner loop uses 369 flops */
667 j_coord_offsetA = DIM*jnrA;
669 /* load j atom coordinates */
670 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
671 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
673 /* Calculate displacement vector */
674 dx00 = _mm_sub_pd(ix0,jx0);
675 dy00 = _mm_sub_pd(iy0,jy0);
676 dz00 = _mm_sub_pd(iz0,jz0);
677 dx01 = _mm_sub_pd(ix0,jx1);
678 dy01 = _mm_sub_pd(iy0,jy1);
679 dz01 = _mm_sub_pd(iz0,jz1);
680 dx02 = _mm_sub_pd(ix0,jx2);
681 dy02 = _mm_sub_pd(iy0,jy2);
682 dz02 = _mm_sub_pd(iz0,jz2);
683 dx10 = _mm_sub_pd(ix1,jx0);
684 dy10 = _mm_sub_pd(iy1,jy0);
685 dz10 = _mm_sub_pd(iz1,jz0);
686 dx11 = _mm_sub_pd(ix1,jx1);
687 dy11 = _mm_sub_pd(iy1,jy1);
688 dz11 = _mm_sub_pd(iz1,jz1);
689 dx12 = _mm_sub_pd(ix1,jx2);
690 dy12 = _mm_sub_pd(iy1,jy2);
691 dz12 = _mm_sub_pd(iz1,jz2);
692 dx20 = _mm_sub_pd(ix2,jx0);
693 dy20 = _mm_sub_pd(iy2,jy0);
694 dz20 = _mm_sub_pd(iz2,jz0);
695 dx21 = _mm_sub_pd(ix2,jx1);
696 dy21 = _mm_sub_pd(iy2,jy1);
697 dz21 = _mm_sub_pd(iz2,jz1);
698 dx22 = _mm_sub_pd(ix2,jx2);
699 dy22 = _mm_sub_pd(iy2,jy2);
700 dz22 = _mm_sub_pd(iz2,jz2);
702 /* Calculate squared distance and things based on it */
703 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
704 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
705 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
706 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
707 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
708 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
709 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
710 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
711 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
713 rinv00 = gmx_mm_invsqrt_pd(rsq00);
714 rinv01 = gmx_mm_invsqrt_pd(rsq01);
715 rinv02 = gmx_mm_invsqrt_pd(rsq02);
716 rinv10 = gmx_mm_invsqrt_pd(rsq10);
717 rinv11 = gmx_mm_invsqrt_pd(rsq11);
718 rinv12 = gmx_mm_invsqrt_pd(rsq12);
719 rinv20 = gmx_mm_invsqrt_pd(rsq20);
720 rinv21 = gmx_mm_invsqrt_pd(rsq21);
721 rinv22 = gmx_mm_invsqrt_pd(rsq22);
723 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
724 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
725 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
726 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
727 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
728 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
729 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
730 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
731 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
733 fjx0 = _mm_setzero_pd();
734 fjy0 = _mm_setzero_pd();
735 fjz0 = _mm_setzero_pd();
736 fjx1 = _mm_setzero_pd();
737 fjy1 = _mm_setzero_pd();
738 fjz1 = _mm_setzero_pd();
739 fjx2 = _mm_setzero_pd();
740 fjy2 = _mm_setzero_pd();
741 fjz2 = _mm_setzero_pd();
743 /**************************
744 * CALCULATE INTERACTIONS *
745 **************************/
747 r00 = _mm_mul_pd(rsq00,rinv00);
749 /* EWALD ELECTROSTATICS */
751 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
752 ewrt = _mm_mul_pd(r00,ewtabscale);
753 ewitab = _mm_cvttpd_epi32(ewrt);
754 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
755 ewitab = _mm_slli_epi32(ewitab,2);
756 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
757 ewtabD = _mm_setzero_pd();
758 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
759 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
760 ewtabFn = _mm_setzero_pd();
761 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
762 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
763 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
764 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
765 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
767 /* Update potential sum for this i atom from the interaction with this j atom. */
768 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
769 velecsum = _mm_add_pd(velecsum,velec);
773 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
775 /* Calculate temporary vectorial force */
776 tx = _mm_mul_pd(fscal,dx00);
777 ty = _mm_mul_pd(fscal,dy00);
778 tz = _mm_mul_pd(fscal,dz00);
780 /* Update vectorial force */
781 fix0 = _mm_add_pd(fix0,tx);
782 fiy0 = _mm_add_pd(fiy0,ty);
783 fiz0 = _mm_add_pd(fiz0,tz);
785 fjx0 = _mm_add_pd(fjx0,tx);
786 fjy0 = _mm_add_pd(fjy0,ty);
787 fjz0 = _mm_add_pd(fjz0,tz);
789 /**************************
790 * CALCULATE INTERACTIONS *
791 **************************/
793 r01 = _mm_mul_pd(rsq01,rinv01);
795 /* EWALD ELECTROSTATICS */
797 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
798 ewrt = _mm_mul_pd(r01,ewtabscale);
799 ewitab = _mm_cvttpd_epi32(ewrt);
800 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
801 ewitab = _mm_slli_epi32(ewitab,2);
802 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
803 ewtabD = _mm_setzero_pd();
804 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
805 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
806 ewtabFn = _mm_setzero_pd();
807 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
808 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
809 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
810 velec = _mm_mul_pd(qq01,_mm_sub_pd(rinv01,velec));
811 felec = _mm_mul_pd(_mm_mul_pd(qq01,rinv01),_mm_sub_pd(rinvsq01,felec));
813 /* Update potential sum for this i atom from the interaction with this j atom. */
814 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
815 velecsum = _mm_add_pd(velecsum,velec);
819 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
821 /* Calculate temporary vectorial force */
822 tx = _mm_mul_pd(fscal,dx01);
823 ty = _mm_mul_pd(fscal,dy01);
824 tz = _mm_mul_pd(fscal,dz01);
826 /* Update vectorial force */
827 fix0 = _mm_add_pd(fix0,tx);
828 fiy0 = _mm_add_pd(fiy0,ty);
829 fiz0 = _mm_add_pd(fiz0,tz);
831 fjx1 = _mm_add_pd(fjx1,tx);
832 fjy1 = _mm_add_pd(fjy1,ty);
833 fjz1 = _mm_add_pd(fjz1,tz);
835 /**************************
836 * CALCULATE INTERACTIONS *
837 **************************/
839 r02 = _mm_mul_pd(rsq02,rinv02);
841 /* EWALD ELECTROSTATICS */
843 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
844 ewrt = _mm_mul_pd(r02,ewtabscale);
845 ewitab = _mm_cvttpd_epi32(ewrt);
846 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
847 ewitab = _mm_slli_epi32(ewitab,2);
848 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
849 ewtabD = _mm_setzero_pd();
850 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
851 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
852 ewtabFn = _mm_setzero_pd();
853 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
854 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
855 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
856 velec = _mm_mul_pd(qq02,_mm_sub_pd(rinv02,velec));
857 felec = _mm_mul_pd(_mm_mul_pd(qq02,rinv02),_mm_sub_pd(rinvsq02,felec));
859 /* Update potential sum for this i atom from the interaction with this j atom. */
860 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
861 velecsum = _mm_add_pd(velecsum,velec);
865 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
867 /* Calculate temporary vectorial force */
868 tx = _mm_mul_pd(fscal,dx02);
869 ty = _mm_mul_pd(fscal,dy02);
870 tz = _mm_mul_pd(fscal,dz02);
872 /* Update vectorial force */
873 fix0 = _mm_add_pd(fix0,tx);
874 fiy0 = _mm_add_pd(fiy0,ty);
875 fiz0 = _mm_add_pd(fiz0,tz);
877 fjx2 = _mm_add_pd(fjx2,tx);
878 fjy2 = _mm_add_pd(fjy2,ty);
879 fjz2 = _mm_add_pd(fjz2,tz);
881 /**************************
882 * CALCULATE INTERACTIONS *
883 **************************/
885 r10 = _mm_mul_pd(rsq10,rinv10);
887 /* EWALD ELECTROSTATICS */
889 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
890 ewrt = _mm_mul_pd(r10,ewtabscale);
891 ewitab = _mm_cvttpd_epi32(ewrt);
892 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
893 ewitab = _mm_slli_epi32(ewitab,2);
894 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
895 ewtabD = _mm_setzero_pd();
896 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
897 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
898 ewtabFn = _mm_setzero_pd();
899 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
900 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
901 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
902 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
903 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
905 /* Update potential sum for this i atom from the interaction with this j atom. */
906 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
907 velecsum = _mm_add_pd(velecsum,velec);
911 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
913 /* Calculate temporary vectorial force */
914 tx = _mm_mul_pd(fscal,dx10);
915 ty = _mm_mul_pd(fscal,dy10);
916 tz = _mm_mul_pd(fscal,dz10);
918 /* Update vectorial force */
919 fix1 = _mm_add_pd(fix1,tx);
920 fiy1 = _mm_add_pd(fiy1,ty);
921 fiz1 = _mm_add_pd(fiz1,tz);
923 fjx0 = _mm_add_pd(fjx0,tx);
924 fjy0 = _mm_add_pd(fjy0,ty);
925 fjz0 = _mm_add_pd(fjz0,tz);
927 /**************************
928 * CALCULATE INTERACTIONS *
929 **************************/
931 r11 = _mm_mul_pd(rsq11,rinv11);
933 /* EWALD ELECTROSTATICS */
935 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
936 ewrt = _mm_mul_pd(r11,ewtabscale);
937 ewitab = _mm_cvttpd_epi32(ewrt);
938 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
939 ewitab = _mm_slli_epi32(ewitab,2);
940 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
941 ewtabD = _mm_setzero_pd();
942 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
943 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
944 ewtabFn = _mm_setzero_pd();
945 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
946 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
947 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
948 velec = _mm_mul_pd(qq11,_mm_sub_pd(rinv11,velec));
949 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
951 /* Update potential sum for this i atom from the interaction with this j atom. */
952 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
953 velecsum = _mm_add_pd(velecsum,velec);
957 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
959 /* Calculate temporary vectorial force */
960 tx = _mm_mul_pd(fscal,dx11);
961 ty = _mm_mul_pd(fscal,dy11);
962 tz = _mm_mul_pd(fscal,dz11);
964 /* Update vectorial force */
965 fix1 = _mm_add_pd(fix1,tx);
966 fiy1 = _mm_add_pd(fiy1,ty);
967 fiz1 = _mm_add_pd(fiz1,tz);
969 fjx1 = _mm_add_pd(fjx1,tx);
970 fjy1 = _mm_add_pd(fjy1,ty);
971 fjz1 = _mm_add_pd(fjz1,tz);
973 /**************************
974 * CALCULATE INTERACTIONS *
975 **************************/
977 r12 = _mm_mul_pd(rsq12,rinv12);
979 /* EWALD ELECTROSTATICS */
981 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
982 ewrt = _mm_mul_pd(r12,ewtabscale);
983 ewitab = _mm_cvttpd_epi32(ewrt);
984 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
985 ewitab = _mm_slli_epi32(ewitab,2);
986 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
987 ewtabD = _mm_setzero_pd();
988 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
989 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
990 ewtabFn = _mm_setzero_pd();
991 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
992 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
993 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
994 velec = _mm_mul_pd(qq12,_mm_sub_pd(rinv12,velec));
995 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
997 /* Update potential sum for this i atom from the interaction with this j atom. */
998 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
999 velecsum = _mm_add_pd(velecsum,velec);
1003 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1005 /* Calculate temporary vectorial force */
1006 tx = _mm_mul_pd(fscal,dx12);
1007 ty = _mm_mul_pd(fscal,dy12);
1008 tz = _mm_mul_pd(fscal,dz12);
1010 /* Update vectorial force */
1011 fix1 = _mm_add_pd(fix1,tx);
1012 fiy1 = _mm_add_pd(fiy1,ty);
1013 fiz1 = _mm_add_pd(fiz1,tz);
1015 fjx2 = _mm_add_pd(fjx2,tx);
1016 fjy2 = _mm_add_pd(fjy2,ty);
1017 fjz2 = _mm_add_pd(fjz2,tz);
1019 /**************************
1020 * CALCULATE INTERACTIONS *
1021 **************************/
1023 r20 = _mm_mul_pd(rsq20,rinv20);
1025 /* EWALD ELECTROSTATICS */
1027 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1028 ewrt = _mm_mul_pd(r20,ewtabscale);
1029 ewitab = _mm_cvttpd_epi32(ewrt);
1030 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1031 ewitab = _mm_slli_epi32(ewitab,2);
1032 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1033 ewtabD = _mm_setzero_pd();
1034 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1035 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1036 ewtabFn = _mm_setzero_pd();
1037 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1038 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1039 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1040 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
1041 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1043 /* Update potential sum for this i atom from the interaction with this j atom. */
1044 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1045 velecsum = _mm_add_pd(velecsum,velec);
1049 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1051 /* Calculate temporary vectorial force */
1052 tx = _mm_mul_pd(fscal,dx20);
1053 ty = _mm_mul_pd(fscal,dy20);
1054 tz = _mm_mul_pd(fscal,dz20);
1056 /* Update vectorial force */
1057 fix2 = _mm_add_pd(fix2,tx);
1058 fiy2 = _mm_add_pd(fiy2,ty);
1059 fiz2 = _mm_add_pd(fiz2,tz);
1061 fjx0 = _mm_add_pd(fjx0,tx);
1062 fjy0 = _mm_add_pd(fjy0,ty);
1063 fjz0 = _mm_add_pd(fjz0,tz);
1065 /**************************
1066 * CALCULATE INTERACTIONS *
1067 **************************/
1069 r21 = _mm_mul_pd(rsq21,rinv21);
1071 /* EWALD ELECTROSTATICS */
1073 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1074 ewrt = _mm_mul_pd(r21,ewtabscale);
1075 ewitab = _mm_cvttpd_epi32(ewrt);
1076 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1077 ewitab = _mm_slli_epi32(ewitab,2);
1078 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1079 ewtabD = _mm_setzero_pd();
1080 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1081 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1082 ewtabFn = _mm_setzero_pd();
1083 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1084 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1085 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1086 velec = _mm_mul_pd(qq21,_mm_sub_pd(rinv21,velec));
1087 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
1089 /* Update potential sum for this i atom from the interaction with this j atom. */
1090 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1091 velecsum = _mm_add_pd(velecsum,velec);
1095 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1097 /* Calculate temporary vectorial force */
1098 tx = _mm_mul_pd(fscal,dx21);
1099 ty = _mm_mul_pd(fscal,dy21);
1100 tz = _mm_mul_pd(fscal,dz21);
1102 /* Update vectorial force */
1103 fix2 = _mm_add_pd(fix2,tx);
1104 fiy2 = _mm_add_pd(fiy2,ty);
1105 fiz2 = _mm_add_pd(fiz2,tz);
1107 fjx1 = _mm_add_pd(fjx1,tx);
1108 fjy1 = _mm_add_pd(fjy1,ty);
1109 fjz1 = _mm_add_pd(fjz1,tz);
1111 /**************************
1112 * CALCULATE INTERACTIONS *
1113 **************************/
1115 r22 = _mm_mul_pd(rsq22,rinv22);
1117 /* EWALD ELECTROSTATICS */
1119 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1120 ewrt = _mm_mul_pd(r22,ewtabscale);
1121 ewitab = _mm_cvttpd_epi32(ewrt);
1122 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1123 ewitab = _mm_slli_epi32(ewitab,2);
1124 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1125 ewtabD = _mm_setzero_pd();
1126 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1127 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1128 ewtabFn = _mm_setzero_pd();
1129 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1130 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1131 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1132 velec = _mm_mul_pd(qq22,_mm_sub_pd(rinv22,velec));
1133 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
1135 /* Update potential sum for this i atom from the interaction with this j atom. */
1136 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1137 velecsum = _mm_add_pd(velecsum,velec);
1141 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1143 /* Calculate temporary vectorial force */
1144 tx = _mm_mul_pd(fscal,dx22);
1145 ty = _mm_mul_pd(fscal,dy22);
1146 tz = _mm_mul_pd(fscal,dz22);
1148 /* Update vectorial force */
1149 fix2 = _mm_add_pd(fix2,tx);
1150 fiy2 = _mm_add_pd(fiy2,ty);
1151 fiz2 = _mm_add_pd(fiz2,tz);
1153 fjx2 = _mm_add_pd(fjx2,tx);
1154 fjy2 = _mm_add_pd(fjy2,ty);
1155 fjz2 = _mm_add_pd(fjz2,tz);
1157 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1159 /* Inner loop uses 369 flops */
1162 /* End of innermost loop */
1164 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1165 f+i_coord_offset,fshift+i_shift_offset);
1168 /* Update potential energies */
1169 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1171 /* Increment number of inner iterations */
1172 inneriter += j_index_end - j_index_start;
1174 /* Outer loop uses 19 flops */
1177 /* Increment number of outer iterations */
1180 /* Update outer/inner flops */
1182 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_VF,outeriter*19 + inneriter*369);
1185 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwNone_GeomW3W3_F_sse4_1_double
1186 * Electrostatics interaction: Ewald
1187 * VdW interaction: None
1188 * Geometry: Water3-Water3
1189 * Calculate force/pot: Force
1192 nb_kernel_ElecEw_VdwNone_GeomW3W3_F_sse4_1_double
1193 (t_nblist * gmx_restrict nlist,
1194 rvec * gmx_restrict xx,
1195 rvec * gmx_restrict ff,
1196 t_forcerec * gmx_restrict fr,
1197 t_mdatoms * gmx_restrict mdatoms,
1198 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1199 t_nrnb * gmx_restrict nrnb)
1201 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1202 * just 0 for non-waters.
1203 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1204 * jnr indices corresponding to data put in the four positions in the SIMD register.
1206 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1207 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1209 int j_coord_offsetA,j_coord_offsetB;
1210 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1211 real rcutoff_scalar;
1212 real *shiftvec,*fshift,*x,*f;
1213 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1215 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1217 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1219 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1220 int vdwjidx0A,vdwjidx0B;
1221 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
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 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1227 __m128d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1228 __m128d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1229 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1230 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1231 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1232 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1233 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1234 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1235 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
1238 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1240 __m128d dummy_mask,cutoff_mask;
1241 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1242 __m128d one = _mm_set1_pd(1.0);
1243 __m128d two = _mm_set1_pd(2.0);
1249 jindex = nlist->jindex;
1251 shiftidx = nlist->shift;
1253 shiftvec = fr->shift_vec[0];
1254 fshift = fr->fshift[0];
1255 facel = _mm_set1_pd(fr->epsfac);
1256 charge = mdatoms->chargeA;
1258 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
1259 ewtab = fr->ic->tabq_coul_F;
1260 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
1261 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
1263 /* Setup water-specific parameters */
1264 inr = nlist->iinr[0];
1265 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
1266 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1267 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1269 jq0 = _mm_set1_pd(charge[inr+0]);
1270 jq1 = _mm_set1_pd(charge[inr+1]);
1271 jq2 = _mm_set1_pd(charge[inr+2]);
1272 qq00 = _mm_mul_pd(iq0,jq0);
1273 qq01 = _mm_mul_pd(iq0,jq1);
1274 qq02 = _mm_mul_pd(iq0,jq2);
1275 qq10 = _mm_mul_pd(iq1,jq0);
1276 qq11 = _mm_mul_pd(iq1,jq1);
1277 qq12 = _mm_mul_pd(iq1,jq2);
1278 qq20 = _mm_mul_pd(iq2,jq0);
1279 qq21 = _mm_mul_pd(iq2,jq1);
1280 qq22 = _mm_mul_pd(iq2,jq2);
1282 /* Avoid stupid compiler warnings */
1284 j_coord_offsetA = 0;
1285 j_coord_offsetB = 0;
1290 /* Start outer loop over neighborlists */
1291 for(iidx=0; iidx<nri; iidx++)
1293 /* Load shift vector for this list */
1294 i_shift_offset = DIM*shiftidx[iidx];
1296 /* Load limits for loop over neighbors */
1297 j_index_start = jindex[iidx];
1298 j_index_end = jindex[iidx+1];
1300 /* Get outer coordinate index */
1302 i_coord_offset = DIM*inr;
1304 /* Load i particle coords and add shift vector */
1305 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1306 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1308 fix0 = _mm_setzero_pd();
1309 fiy0 = _mm_setzero_pd();
1310 fiz0 = _mm_setzero_pd();
1311 fix1 = _mm_setzero_pd();
1312 fiy1 = _mm_setzero_pd();
1313 fiz1 = _mm_setzero_pd();
1314 fix2 = _mm_setzero_pd();
1315 fiy2 = _mm_setzero_pd();
1316 fiz2 = _mm_setzero_pd();
1318 /* Start inner kernel loop */
1319 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1322 /* Get j neighbor index, and coordinate index */
1324 jnrB = jjnr[jidx+1];
1325 j_coord_offsetA = DIM*jnrA;
1326 j_coord_offsetB = DIM*jnrB;
1328 /* load j atom coordinates */
1329 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1330 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1332 /* Calculate displacement vector */
1333 dx00 = _mm_sub_pd(ix0,jx0);
1334 dy00 = _mm_sub_pd(iy0,jy0);
1335 dz00 = _mm_sub_pd(iz0,jz0);
1336 dx01 = _mm_sub_pd(ix0,jx1);
1337 dy01 = _mm_sub_pd(iy0,jy1);
1338 dz01 = _mm_sub_pd(iz0,jz1);
1339 dx02 = _mm_sub_pd(ix0,jx2);
1340 dy02 = _mm_sub_pd(iy0,jy2);
1341 dz02 = _mm_sub_pd(iz0,jz2);
1342 dx10 = _mm_sub_pd(ix1,jx0);
1343 dy10 = _mm_sub_pd(iy1,jy0);
1344 dz10 = _mm_sub_pd(iz1,jz0);
1345 dx11 = _mm_sub_pd(ix1,jx1);
1346 dy11 = _mm_sub_pd(iy1,jy1);
1347 dz11 = _mm_sub_pd(iz1,jz1);
1348 dx12 = _mm_sub_pd(ix1,jx2);
1349 dy12 = _mm_sub_pd(iy1,jy2);
1350 dz12 = _mm_sub_pd(iz1,jz2);
1351 dx20 = _mm_sub_pd(ix2,jx0);
1352 dy20 = _mm_sub_pd(iy2,jy0);
1353 dz20 = _mm_sub_pd(iz2,jz0);
1354 dx21 = _mm_sub_pd(ix2,jx1);
1355 dy21 = _mm_sub_pd(iy2,jy1);
1356 dz21 = _mm_sub_pd(iz2,jz1);
1357 dx22 = _mm_sub_pd(ix2,jx2);
1358 dy22 = _mm_sub_pd(iy2,jy2);
1359 dz22 = _mm_sub_pd(iz2,jz2);
1361 /* Calculate squared distance and things based on it */
1362 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1363 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1364 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1365 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1366 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1367 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1368 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1369 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1370 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1372 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1373 rinv01 = gmx_mm_invsqrt_pd(rsq01);
1374 rinv02 = gmx_mm_invsqrt_pd(rsq02);
1375 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1376 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1377 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1378 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1379 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1380 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1382 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1383 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
1384 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
1385 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1386 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1387 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1388 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1389 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1390 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1392 fjx0 = _mm_setzero_pd();
1393 fjy0 = _mm_setzero_pd();
1394 fjz0 = _mm_setzero_pd();
1395 fjx1 = _mm_setzero_pd();
1396 fjy1 = _mm_setzero_pd();
1397 fjz1 = _mm_setzero_pd();
1398 fjx2 = _mm_setzero_pd();
1399 fjy2 = _mm_setzero_pd();
1400 fjz2 = _mm_setzero_pd();
1402 /**************************
1403 * CALCULATE INTERACTIONS *
1404 **************************/
1406 r00 = _mm_mul_pd(rsq00,rinv00);
1408 /* EWALD ELECTROSTATICS */
1410 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1411 ewrt = _mm_mul_pd(r00,ewtabscale);
1412 ewitab = _mm_cvttpd_epi32(ewrt);
1413 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1414 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1416 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1417 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
1421 /* Calculate temporary vectorial force */
1422 tx = _mm_mul_pd(fscal,dx00);
1423 ty = _mm_mul_pd(fscal,dy00);
1424 tz = _mm_mul_pd(fscal,dz00);
1426 /* Update vectorial force */
1427 fix0 = _mm_add_pd(fix0,tx);
1428 fiy0 = _mm_add_pd(fiy0,ty);
1429 fiz0 = _mm_add_pd(fiz0,tz);
1431 fjx0 = _mm_add_pd(fjx0,tx);
1432 fjy0 = _mm_add_pd(fjy0,ty);
1433 fjz0 = _mm_add_pd(fjz0,tz);
1435 /**************************
1436 * CALCULATE INTERACTIONS *
1437 **************************/
1439 r01 = _mm_mul_pd(rsq01,rinv01);
1441 /* EWALD ELECTROSTATICS */
1443 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1444 ewrt = _mm_mul_pd(r01,ewtabscale);
1445 ewitab = _mm_cvttpd_epi32(ewrt);
1446 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1447 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1449 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1450 felec = _mm_mul_pd(_mm_mul_pd(qq01,rinv01),_mm_sub_pd(rinvsq01,felec));
1454 /* Calculate temporary vectorial force */
1455 tx = _mm_mul_pd(fscal,dx01);
1456 ty = _mm_mul_pd(fscal,dy01);
1457 tz = _mm_mul_pd(fscal,dz01);
1459 /* Update vectorial force */
1460 fix0 = _mm_add_pd(fix0,tx);
1461 fiy0 = _mm_add_pd(fiy0,ty);
1462 fiz0 = _mm_add_pd(fiz0,tz);
1464 fjx1 = _mm_add_pd(fjx1,tx);
1465 fjy1 = _mm_add_pd(fjy1,ty);
1466 fjz1 = _mm_add_pd(fjz1,tz);
1468 /**************************
1469 * CALCULATE INTERACTIONS *
1470 **************************/
1472 r02 = _mm_mul_pd(rsq02,rinv02);
1474 /* EWALD ELECTROSTATICS */
1476 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1477 ewrt = _mm_mul_pd(r02,ewtabscale);
1478 ewitab = _mm_cvttpd_epi32(ewrt);
1479 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1480 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1482 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1483 felec = _mm_mul_pd(_mm_mul_pd(qq02,rinv02),_mm_sub_pd(rinvsq02,felec));
1487 /* Calculate temporary vectorial force */
1488 tx = _mm_mul_pd(fscal,dx02);
1489 ty = _mm_mul_pd(fscal,dy02);
1490 tz = _mm_mul_pd(fscal,dz02);
1492 /* Update vectorial force */
1493 fix0 = _mm_add_pd(fix0,tx);
1494 fiy0 = _mm_add_pd(fiy0,ty);
1495 fiz0 = _mm_add_pd(fiz0,tz);
1497 fjx2 = _mm_add_pd(fjx2,tx);
1498 fjy2 = _mm_add_pd(fjy2,ty);
1499 fjz2 = _mm_add_pd(fjz2,tz);
1501 /**************************
1502 * CALCULATE INTERACTIONS *
1503 **************************/
1505 r10 = _mm_mul_pd(rsq10,rinv10);
1507 /* EWALD ELECTROSTATICS */
1509 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1510 ewrt = _mm_mul_pd(r10,ewtabscale);
1511 ewitab = _mm_cvttpd_epi32(ewrt);
1512 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1513 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1515 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1516 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
1520 /* Calculate temporary vectorial force */
1521 tx = _mm_mul_pd(fscal,dx10);
1522 ty = _mm_mul_pd(fscal,dy10);
1523 tz = _mm_mul_pd(fscal,dz10);
1525 /* Update vectorial force */
1526 fix1 = _mm_add_pd(fix1,tx);
1527 fiy1 = _mm_add_pd(fiy1,ty);
1528 fiz1 = _mm_add_pd(fiz1,tz);
1530 fjx0 = _mm_add_pd(fjx0,tx);
1531 fjy0 = _mm_add_pd(fjy0,ty);
1532 fjz0 = _mm_add_pd(fjz0,tz);
1534 /**************************
1535 * CALCULATE INTERACTIONS *
1536 **************************/
1538 r11 = _mm_mul_pd(rsq11,rinv11);
1540 /* EWALD ELECTROSTATICS */
1542 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1543 ewrt = _mm_mul_pd(r11,ewtabscale);
1544 ewitab = _mm_cvttpd_epi32(ewrt);
1545 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1546 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1548 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1549 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
1553 /* Calculate temporary vectorial force */
1554 tx = _mm_mul_pd(fscal,dx11);
1555 ty = _mm_mul_pd(fscal,dy11);
1556 tz = _mm_mul_pd(fscal,dz11);
1558 /* Update vectorial force */
1559 fix1 = _mm_add_pd(fix1,tx);
1560 fiy1 = _mm_add_pd(fiy1,ty);
1561 fiz1 = _mm_add_pd(fiz1,tz);
1563 fjx1 = _mm_add_pd(fjx1,tx);
1564 fjy1 = _mm_add_pd(fjy1,ty);
1565 fjz1 = _mm_add_pd(fjz1,tz);
1567 /**************************
1568 * CALCULATE INTERACTIONS *
1569 **************************/
1571 r12 = _mm_mul_pd(rsq12,rinv12);
1573 /* EWALD ELECTROSTATICS */
1575 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1576 ewrt = _mm_mul_pd(r12,ewtabscale);
1577 ewitab = _mm_cvttpd_epi32(ewrt);
1578 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1579 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1581 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1582 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
1586 /* Calculate temporary vectorial force */
1587 tx = _mm_mul_pd(fscal,dx12);
1588 ty = _mm_mul_pd(fscal,dy12);
1589 tz = _mm_mul_pd(fscal,dz12);
1591 /* Update vectorial force */
1592 fix1 = _mm_add_pd(fix1,tx);
1593 fiy1 = _mm_add_pd(fiy1,ty);
1594 fiz1 = _mm_add_pd(fiz1,tz);
1596 fjx2 = _mm_add_pd(fjx2,tx);
1597 fjy2 = _mm_add_pd(fjy2,ty);
1598 fjz2 = _mm_add_pd(fjz2,tz);
1600 /**************************
1601 * CALCULATE INTERACTIONS *
1602 **************************/
1604 r20 = _mm_mul_pd(rsq20,rinv20);
1606 /* EWALD ELECTROSTATICS */
1608 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1609 ewrt = _mm_mul_pd(r20,ewtabscale);
1610 ewitab = _mm_cvttpd_epi32(ewrt);
1611 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1612 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1614 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1615 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1619 /* Calculate temporary vectorial force */
1620 tx = _mm_mul_pd(fscal,dx20);
1621 ty = _mm_mul_pd(fscal,dy20);
1622 tz = _mm_mul_pd(fscal,dz20);
1624 /* Update vectorial force */
1625 fix2 = _mm_add_pd(fix2,tx);
1626 fiy2 = _mm_add_pd(fiy2,ty);
1627 fiz2 = _mm_add_pd(fiz2,tz);
1629 fjx0 = _mm_add_pd(fjx0,tx);
1630 fjy0 = _mm_add_pd(fjy0,ty);
1631 fjz0 = _mm_add_pd(fjz0,tz);
1633 /**************************
1634 * CALCULATE INTERACTIONS *
1635 **************************/
1637 r21 = _mm_mul_pd(rsq21,rinv21);
1639 /* EWALD ELECTROSTATICS */
1641 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1642 ewrt = _mm_mul_pd(r21,ewtabscale);
1643 ewitab = _mm_cvttpd_epi32(ewrt);
1644 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1645 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1647 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1648 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
1652 /* Calculate temporary vectorial force */
1653 tx = _mm_mul_pd(fscal,dx21);
1654 ty = _mm_mul_pd(fscal,dy21);
1655 tz = _mm_mul_pd(fscal,dz21);
1657 /* Update vectorial force */
1658 fix2 = _mm_add_pd(fix2,tx);
1659 fiy2 = _mm_add_pd(fiy2,ty);
1660 fiz2 = _mm_add_pd(fiz2,tz);
1662 fjx1 = _mm_add_pd(fjx1,tx);
1663 fjy1 = _mm_add_pd(fjy1,ty);
1664 fjz1 = _mm_add_pd(fjz1,tz);
1666 /**************************
1667 * CALCULATE INTERACTIONS *
1668 **************************/
1670 r22 = _mm_mul_pd(rsq22,rinv22);
1672 /* EWALD ELECTROSTATICS */
1674 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1675 ewrt = _mm_mul_pd(r22,ewtabscale);
1676 ewitab = _mm_cvttpd_epi32(ewrt);
1677 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1678 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1680 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1681 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
1685 /* Calculate temporary vectorial force */
1686 tx = _mm_mul_pd(fscal,dx22);
1687 ty = _mm_mul_pd(fscal,dy22);
1688 tz = _mm_mul_pd(fscal,dz22);
1690 /* Update vectorial force */
1691 fix2 = _mm_add_pd(fix2,tx);
1692 fiy2 = _mm_add_pd(fiy2,ty);
1693 fiz2 = _mm_add_pd(fiz2,tz);
1695 fjx2 = _mm_add_pd(fjx2,tx);
1696 fjy2 = _mm_add_pd(fjy2,ty);
1697 fjz2 = _mm_add_pd(fjz2,tz);
1699 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1701 /* Inner loop uses 324 flops */
1704 if(jidx<j_index_end)
1708 j_coord_offsetA = DIM*jnrA;
1710 /* load j atom coordinates */
1711 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1712 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1714 /* Calculate displacement vector */
1715 dx00 = _mm_sub_pd(ix0,jx0);
1716 dy00 = _mm_sub_pd(iy0,jy0);
1717 dz00 = _mm_sub_pd(iz0,jz0);
1718 dx01 = _mm_sub_pd(ix0,jx1);
1719 dy01 = _mm_sub_pd(iy0,jy1);
1720 dz01 = _mm_sub_pd(iz0,jz1);
1721 dx02 = _mm_sub_pd(ix0,jx2);
1722 dy02 = _mm_sub_pd(iy0,jy2);
1723 dz02 = _mm_sub_pd(iz0,jz2);
1724 dx10 = _mm_sub_pd(ix1,jx0);
1725 dy10 = _mm_sub_pd(iy1,jy0);
1726 dz10 = _mm_sub_pd(iz1,jz0);
1727 dx11 = _mm_sub_pd(ix1,jx1);
1728 dy11 = _mm_sub_pd(iy1,jy1);
1729 dz11 = _mm_sub_pd(iz1,jz1);
1730 dx12 = _mm_sub_pd(ix1,jx2);
1731 dy12 = _mm_sub_pd(iy1,jy2);
1732 dz12 = _mm_sub_pd(iz1,jz2);
1733 dx20 = _mm_sub_pd(ix2,jx0);
1734 dy20 = _mm_sub_pd(iy2,jy0);
1735 dz20 = _mm_sub_pd(iz2,jz0);
1736 dx21 = _mm_sub_pd(ix2,jx1);
1737 dy21 = _mm_sub_pd(iy2,jy1);
1738 dz21 = _mm_sub_pd(iz2,jz1);
1739 dx22 = _mm_sub_pd(ix2,jx2);
1740 dy22 = _mm_sub_pd(iy2,jy2);
1741 dz22 = _mm_sub_pd(iz2,jz2);
1743 /* Calculate squared distance and things based on it */
1744 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1745 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1746 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1747 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1748 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1749 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1750 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1751 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1752 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1754 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1755 rinv01 = gmx_mm_invsqrt_pd(rsq01);
1756 rinv02 = gmx_mm_invsqrt_pd(rsq02);
1757 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1758 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1759 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1760 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1761 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1762 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1764 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1765 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
1766 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
1767 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1768 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1769 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1770 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1771 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1772 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1774 fjx0 = _mm_setzero_pd();
1775 fjy0 = _mm_setzero_pd();
1776 fjz0 = _mm_setzero_pd();
1777 fjx1 = _mm_setzero_pd();
1778 fjy1 = _mm_setzero_pd();
1779 fjz1 = _mm_setzero_pd();
1780 fjx2 = _mm_setzero_pd();
1781 fjy2 = _mm_setzero_pd();
1782 fjz2 = _mm_setzero_pd();
1784 /**************************
1785 * CALCULATE INTERACTIONS *
1786 **************************/
1788 r00 = _mm_mul_pd(rsq00,rinv00);
1790 /* EWALD ELECTROSTATICS */
1792 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1793 ewrt = _mm_mul_pd(r00,ewtabscale);
1794 ewitab = _mm_cvttpd_epi32(ewrt);
1795 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1796 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1797 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1798 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
1802 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1804 /* Calculate temporary vectorial force */
1805 tx = _mm_mul_pd(fscal,dx00);
1806 ty = _mm_mul_pd(fscal,dy00);
1807 tz = _mm_mul_pd(fscal,dz00);
1809 /* Update vectorial force */
1810 fix0 = _mm_add_pd(fix0,tx);
1811 fiy0 = _mm_add_pd(fiy0,ty);
1812 fiz0 = _mm_add_pd(fiz0,tz);
1814 fjx0 = _mm_add_pd(fjx0,tx);
1815 fjy0 = _mm_add_pd(fjy0,ty);
1816 fjz0 = _mm_add_pd(fjz0,tz);
1818 /**************************
1819 * CALCULATE INTERACTIONS *
1820 **************************/
1822 r01 = _mm_mul_pd(rsq01,rinv01);
1824 /* EWALD ELECTROSTATICS */
1826 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1827 ewrt = _mm_mul_pd(r01,ewtabscale);
1828 ewitab = _mm_cvttpd_epi32(ewrt);
1829 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1830 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1831 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1832 felec = _mm_mul_pd(_mm_mul_pd(qq01,rinv01),_mm_sub_pd(rinvsq01,felec));
1836 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1838 /* Calculate temporary vectorial force */
1839 tx = _mm_mul_pd(fscal,dx01);
1840 ty = _mm_mul_pd(fscal,dy01);
1841 tz = _mm_mul_pd(fscal,dz01);
1843 /* Update vectorial force */
1844 fix0 = _mm_add_pd(fix0,tx);
1845 fiy0 = _mm_add_pd(fiy0,ty);
1846 fiz0 = _mm_add_pd(fiz0,tz);
1848 fjx1 = _mm_add_pd(fjx1,tx);
1849 fjy1 = _mm_add_pd(fjy1,ty);
1850 fjz1 = _mm_add_pd(fjz1,tz);
1852 /**************************
1853 * CALCULATE INTERACTIONS *
1854 **************************/
1856 r02 = _mm_mul_pd(rsq02,rinv02);
1858 /* EWALD ELECTROSTATICS */
1860 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1861 ewrt = _mm_mul_pd(r02,ewtabscale);
1862 ewitab = _mm_cvttpd_epi32(ewrt);
1863 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1864 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1865 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1866 felec = _mm_mul_pd(_mm_mul_pd(qq02,rinv02),_mm_sub_pd(rinvsq02,felec));
1870 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1872 /* Calculate temporary vectorial force */
1873 tx = _mm_mul_pd(fscal,dx02);
1874 ty = _mm_mul_pd(fscal,dy02);
1875 tz = _mm_mul_pd(fscal,dz02);
1877 /* Update vectorial force */
1878 fix0 = _mm_add_pd(fix0,tx);
1879 fiy0 = _mm_add_pd(fiy0,ty);
1880 fiz0 = _mm_add_pd(fiz0,tz);
1882 fjx2 = _mm_add_pd(fjx2,tx);
1883 fjy2 = _mm_add_pd(fjy2,ty);
1884 fjz2 = _mm_add_pd(fjz2,tz);
1886 /**************************
1887 * CALCULATE INTERACTIONS *
1888 **************************/
1890 r10 = _mm_mul_pd(rsq10,rinv10);
1892 /* EWALD ELECTROSTATICS */
1894 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1895 ewrt = _mm_mul_pd(r10,ewtabscale);
1896 ewitab = _mm_cvttpd_epi32(ewrt);
1897 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1898 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1899 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1900 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
1904 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1906 /* Calculate temporary vectorial force */
1907 tx = _mm_mul_pd(fscal,dx10);
1908 ty = _mm_mul_pd(fscal,dy10);
1909 tz = _mm_mul_pd(fscal,dz10);
1911 /* Update vectorial force */
1912 fix1 = _mm_add_pd(fix1,tx);
1913 fiy1 = _mm_add_pd(fiy1,ty);
1914 fiz1 = _mm_add_pd(fiz1,tz);
1916 fjx0 = _mm_add_pd(fjx0,tx);
1917 fjy0 = _mm_add_pd(fjy0,ty);
1918 fjz0 = _mm_add_pd(fjz0,tz);
1920 /**************************
1921 * CALCULATE INTERACTIONS *
1922 **************************/
1924 r11 = _mm_mul_pd(rsq11,rinv11);
1926 /* EWALD ELECTROSTATICS */
1928 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1929 ewrt = _mm_mul_pd(r11,ewtabscale);
1930 ewitab = _mm_cvttpd_epi32(ewrt);
1931 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1932 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1933 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1934 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
1938 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1940 /* Calculate temporary vectorial force */
1941 tx = _mm_mul_pd(fscal,dx11);
1942 ty = _mm_mul_pd(fscal,dy11);
1943 tz = _mm_mul_pd(fscal,dz11);
1945 /* Update vectorial force */
1946 fix1 = _mm_add_pd(fix1,tx);
1947 fiy1 = _mm_add_pd(fiy1,ty);
1948 fiz1 = _mm_add_pd(fiz1,tz);
1950 fjx1 = _mm_add_pd(fjx1,tx);
1951 fjy1 = _mm_add_pd(fjy1,ty);
1952 fjz1 = _mm_add_pd(fjz1,tz);
1954 /**************************
1955 * CALCULATE INTERACTIONS *
1956 **************************/
1958 r12 = _mm_mul_pd(rsq12,rinv12);
1960 /* EWALD ELECTROSTATICS */
1962 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1963 ewrt = _mm_mul_pd(r12,ewtabscale);
1964 ewitab = _mm_cvttpd_epi32(ewrt);
1965 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1966 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1967 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1968 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
1972 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1974 /* Calculate temporary vectorial force */
1975 tx = _mm_mul_pd(fscal,dx12);
1976 ty = _mm_mul_pd(fscal,dy12);
1977 tz = _mm_mul_pd(fscal,dz12);
1979 /* Update vectorial force */
1980 fix1 = _mm_add_pd(fix1,tx);
1981 fiy1 = _mm_add_pd(fiy1,ty);
1982 fiz1 = _mm_add_pd(fiz1,tz);
1984 fjx2 = _mm_add_pd(fjx2,tx);
1985 fjy2 = _mm_add_pd(fjy2,ty);
1986 fjz2 = _mm_add_pd(fjz2,tz);
1988 /**************************
1989 * CALCULATE INTERACTIONS *
1990 **************************/
1992 r20 = _mm_mul_pd(rsq20,rinv20);
1994 /* EWALD ELECTROSTATICS */
1996 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1997 ewrt = _mm_mul_pd(r20,ewtabscale);
1998 ewitab = _mm_cvttpd_epi32(ewrt);
1999 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2000 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2001 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2002 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
2006 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2008 /* Calculate temporary vectorial force */
2009 tx = _mm_mul_pd(fscal,dx20);
2010 ty = _mm_mul_pd(fscal,dy20);
2011 tz = _mm_mul_pd(fscal,dz20);
2013 /* Update vectorial force */
2014 fix2 = _mm_add_pd(fix2,tx);
2015 fiy2 = _mm_add_pd(fiy2,ty);
2016 fiz2 = _mm_add_pd(fiz2,tz);
2018 fjx0 = _mm_add_pd(fjx0,tx);
2019 fjy0 = _mm_add_pd(fjy0,ty);
2020 fjz0 = _mm_add_pd(fjz0,tz);
2022 /**************************
2023 * CALCULATE INTERACTIONS *
2024 **************************/
2026 r21 = _mm_mul_pd(rsq21,rinv21);
2028 /* EWALD ELECTROSTATICS */
2030 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2031 ewrt = _mm_mul_pd(r21,ewtabscale);
2032 ewitab = _mm_cvttpd_epi32(ewrt);
2033 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2034 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2035 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2036 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
2040 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2042 /* Calculate temporary vectorial force */
2043 tx = _mm_mul_pd(fscal,dx21);
2044 ty = _mm_mul_pd(fscal,dy21);
2045 tz = _mm_mul_pd(fscal,dz21);
2047 /* Update vectorial force */
2048 fix2 = _mm_add_pd(fix2,tx);
2049 fiy2 = _mm_add_pd(fiy2,ty);
2050 fiz2 = _mm_add_pd(fiz2,tz);
2052 fjx1 = _mm_add_pd(fjx1,tx);
2053 fjy1 = _mm_add_pd(fjy1,ty);
2054 fjz1 = _mm_add_pd(fjz1,tz);
2056 /**************************
2057 * CALCULATE INTERACTIONS *
2058 **************************/
2060 r22 = _mm_mul_pd(rsq22,rinv22);
2062 /* EWALD ELECTROSTATICS */
2064 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2065 ewrt = _mm_mul_pd(r22,ewtabscale);
2066 ewitab = _mm_cvttpd_epi32(ewrt);
2067 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2068 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2069 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2070 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
2074 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2076 /* Calculate temporary vectorial force */
2077 tx = _mm_mul_pd(fscal,dx22);
2078 ty = _mm_mul_pd(fscal,dy22);
2079 tz = _mm_mul_pd(fscal,dz22);
2081 /* Update vectorial force */
2082 fix2 = _mm_add_pd(fix2,tx);
2083 fiy2 = _mm_add_pd(fiy2,ty);
2084 fiz2 = _mm_add_pd(fiz2,tz);
2086 fjx2 = _mm_add_pd(fjx2,tx);
2087 fjy2 = _mm_add_pd(fjy2,ty);
2088 fjz2 = _mm_add_pd(fjz2,tz);
2090 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2092 /* Inner loop uses 324 flops */
2095 /* End of innermost loop */
2097 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2098 f+i_coord_offset,fshift+i_shift_offset);
2100 /* Increment number of inner iterations */
2101 inneriter += j_index_end - j_index_start;
2103 /* Outer loop uses 18 flops */
2106 /* Increment number of outer iterations */
2109 /* Update outer/inner flops */
2111 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_F,outeriter*18 + inneriter*324);