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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/gmxlib/nrnb.h"
47 #include "kernelutil_x86_sse2_double.h"
50 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwNone_GeomW3W3_VF_sse2_double
51 * Electrostatics interaction: Ewald
52 * VdW interaction: None
53 * Geometry: Water3-Water3
54 * Calculate force/pot: PotentialAndForce
57 nb_kernel_ElecEwSh_VdwNone_GeomW3W3_VF_sse2_double
58 (t_nblist * gmx_restrict nlist,
59 rvec * gmx_restrict xx,
60 rvec * gmx_restrict ff,
61 struct t_forcerec * gmx_restrict fr,
62 t_mdatoms * gmx_restrict mdatoms,
63 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
64 t_nrnb * gmx_restrict nrnb)
66 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
67 * just 0 for non-waters.
68 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
69 * jnr indices corresponding to data put in the four positions in the SIMD register.
71 int i_shift_offset,i_coord_offset,outeriter,inneriter;
72 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
74 int j_coord_offsetA,j_coord_offsetB;
75 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
77 real *shiftvec,*fshift,*x,*f;
78 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
80 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
82 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
84 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
85 int vdwjidx0A,vdwjidx0B;
86 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
87 int vdwjidx1A,vdwjidx1B;
88 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
89 int vdwjidx2A,vdwjidx2B;
90 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
91 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
92 __m128d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
93 __m128d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
94 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
95 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
96 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
97 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
98 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
99 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
100 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
103 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
105 __m128d dummy_mask,cutoff_mask;
106 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
107 __m128d one = _mm_set1_pd(1.0);
108 __m128d two = _mm_set1_pd(2.0);
114 jindex = nlist->jindex;
116 shiftidx = nlist->shift;
118 shiftvec = fr->shift_vec[0];
119 fshift = fr->fshift[0];
120 facel = _mm_set1_pd(fr->ic->epsfac);
121 charge = mdatoms->chargeA;
123 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
124 ewtab = fr->ic->tabq_coul_FDV0;
125 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
126 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
128 /* Setup water-specific parameters */
129 inr = nlist->iinr[0];
130 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
131 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
132 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
134 jq0 = _mm_set1_pd(charge[inr+0]);
135 jq1 = _mm_set1_pd(charge[inr+1]);
136 jq2 = _mm_set1_pd(charge[inr+2]);
137 qq00 = _mm_mul_pd(iq0,jq0);
138 qq01 = _mm_mul_pd(iq0,jq1);
139 qq02 = _mm_mul_pd(iq0,jq2);
140 qq10 = _mm_mul_pd(iq1,jq0);
141 qq11 = _mm_mul_pd(iq1,jq1);
142 qq12 = _mm_mul_pd(iq1,jq2);
143 qq20 = _mm_mul_pd(iq2,jq0);
144 qq21 = _mm_mul_pd(iq2,jq1);
145 qq22 = _mm_mul_pd(iq2,jq2);
147 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
148 rcutoff_scalar = fr->ic->rcoulomb;
149 rcutoff = _mm_set1_pd(rcutoff_scalar);
150 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
152 /* Avoid stupid compiler warnings */
160 /* Start outer loop over neighborlists */
161 for(iidx=0; iidx<nri; iidx++)
163 /* Load shift vector for this list */
164 i_shift_offset = DIM*shiftidx[iidx];
166 /* Load limits for loop over neighbors */
167 j_index_start = jindex[iidx];
168 j_index_end = jindex[iidx+1];
170 /* Get outer coordinate index */
172 i_coord_offset = DIM*inr;
174 /* Load i particle coords and add shift vector */
175 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
176 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
178 fix0 = _mm_setzero_pd();
179 fiy0 = _mm_setzero_pd();
180 fiz0 = _mm_setzero_pd();
181 fix1 = _mm_setzero_pd();
182 fiy1 = _mm_setzero_pd();
183 fiz1 = _mm_setzero_pd();
184 fix2 = _mm_setzero_pd();
185 fiy2 = _mm_setzero_pd();
186 fiz2 = _mm_setzero_pd();
188 /* Reset potential sums */
189 velecsum = _mm_setzero_pd();
191 /* Start inner kernel loop */
192 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
195 /* Get j neighbor index, and coordinate index */
198 j_coord_offsetA = DIM*jnrA;
199 j_coord_offsetB = DIM*jnrB;
201 /* load j atom coordinates */
202 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
203 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
205 /* Calculate displacement vector */
206 dx00 = _mm_sub_pd(ix0,jx0);
207 dy00 = _mm_sub_pd(iy0,jy0);
208 dz00 = _mm_sub_pd(iz0,jz0);
209 dx01 = _mm_sub_pd(ix0,jx1);
210 dy01 = _mm_sub_pd(iy0,jy1);
211 dz01 = _mm_sub_pd(iz0,jz1);
212 dx02 = _mm_sub_pd(ix0,jx2);
213 dy02 = _mm_sub_pd(iy0,jy2);
214 dz02 = _mm_sub_pd(iz0,jz2);
215 dx10 = _mm_sub_pd(ix1,jx0);
216 dy10 = _mm_sub_pd(iy1,jy0);
217 dz10 = _mm_sub_pd(iz1,jz0);
218 dx11 = _mm_sub_pd(ix1,jx1);
219 dy11 = _mm_sub_pd(iy1,jy1);
220 dz11 = _mm_sub_pd(iz1,jz1);
221 dx12 = _mm_sub_pd(ix1,jx2);
222 dy12 = _mm_sub_pd(iy1,jy2);
223 dz12 = _mm_sub_pd(iz1,jz2);
224 dx20 = _mm_sub_pd(ix2,jx0);
225 dy20 = _mm_sub_pd(iy2,jy0);
226 dz20 = _mm_sub_pd(iz2,jz0);
227 dx21 = _mm_sub_pd(ix2,jx1);
228 dy21 = _mm_sub_pd(iy2,jy1);
229 dz21 = _mm_sub_pd(iz2,jz1);
230 dx22 = _mm_sub_pd(ix2,jx2);
231 dy22 = _mm_sub_pd(iy2,jy2);
232 dz22 = _mm_sub_pd(iz2,jz2);
234 /* Calculate squared distance and things based on it */
235 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
236 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
237 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
238 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
239 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
240 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
241 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
242 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
243 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
245 rinv00 = sse2_invsqrt_d(rsq00);
246 rinv01 = sse2_invsqrt_d(rsq01);
247 rinv02 = sse2_invsqrt_d(rsq02);
248 rinv10 = sse2_invsqrt_d(rsq10);
249 rinv11 = sse2_invsqrt_d(rsq11);
250 rinv12 = sse2_invsqrt_d(rsq12);
251 rinv20 = sse2_invsqrt_d(rsq20);
252 rinv21 = sse2_invsqrt_d(rsq21);
253 rinv22 = sse2_invsqrt_d(rsq22);
255 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
256 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
257 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
258 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
259 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
260 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
261 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
262 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
263 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
265 fjx0 = _mm_setzero_pd();
266 fjy0 = _mm_setzero_pd();
267 fjz0 = _mm_setzero_pd();
268 fjx1 = _mm_setzero_pd();
269 fjy1 = _mm_setzero_pd();
270 fjz1 = _mm_setzero_pd();
271 fjx2 = _mm_setzero_pd();
272 fjy2 = _mm_setzero_pd();
273 fjz2 = _mm_setzero_pd();
275 /**************************
276 * CALCULATE INTERACTIONS *
277 **************************/
279 if (gmx_mm_any_lt(rsq00,rcutoff2))
282 r00 = _mm_mul_pd(rsq00,rinv00);
284 /* EWALD ELECTROSTATICS */
286 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
287 ewrt = _mm_mul_pd(r00,ewtabscale);
288 ewitab = _mm_cvttpd_epi32(ewrt);
289 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
290 ewitab = _mm_slli_epi32(ewitab,2);
291 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
292 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
293 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
294 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
295 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
296 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
297 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
298 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
299 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_sub_pd(rinv00,sh_ewald),velec));
300 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
302 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
304 /* Update potential sum for this i atom from the interaction with this j atom. */
305 velec = _mm_and_pd(velec,cutoff_mask);
306 velecsum = _mm_add_pd(velecsum,velec);
310 fscal = _mm_and_pd(fscal,cutoff_mask);
312 /* Calculate temporary vectorial force */
313 tx = _mm_mul_pd(fscal,dx00);
314 ty = _mm_mul_pd(fscal,dy00);
315 tz = _mm_mul_pd(fscal,dz00);
317 /* Update vectorial force */
318 fix0 = _mm_add_pd(fix0,tx);
319 fiy0 = _mm_add_pd(fiy0,ty);
320 fiz0 = _mm_add_pd(fiz0,tz);
322 fjx0 = _mm_add_pd(fjx0,tx);
323 fjy0 = _mm_add_pd(fjy0,ty);
324 fjz0 = _mm_add_pd(fjz0,tz);
328 /**************************
329 * CALCULATE INTERACTIONS *
330 **************************/
332 if (gmx_mm_any_lt(rsq01,rcutoff2))
335 r01 = _mm_mul_pd(rsq01,rinv01);
337 /* EWALD ELECTROSTATICS */
339 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
340 ewrt = _mm_mul_pd(r01,ewtabscale);
341 ewitab = _mm_cvttpd_epi32(ewrt);
342 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
343 ewitab = _mm_slli_epi32(ewitab,2);
344 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
345 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
346 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
347 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
348 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
349 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
350 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
351 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
352 velec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_sub_pd(rinv01,sh_ewald),velec));
353 felec = _mm_mul_pd(_mm_mul_pd(qq01,rinv01),_mm_sub_pd(rinvsq01,felec));
355 cutoff_mask = _mm_cmplt_pd(rsq01,rcutoff2);
357 /* Update potential sum for this i atom from the interaction with this j atom. */
358 velec = _mm_and_pd(velec,cutoff_mask);
359 velecsum = _mm_add_pd(velecsum,velec);
363 fscal = _mm_and_pd(fscal,cutoff_mask);
365 /* Calculate temporary vectorial force */
366 tx = _mm_mul_pd(fscal,dx01);
367 ty = _mm_mul_pd(fscal,dy01);
368 tz = _mm_mul_pd(fscal,dz01);
370 /* Update vectorial force */
371 fix0 = _mm_add_pd(fix0,tx);
372 fiy0 = _mm_add_pd(fiy0,ty);
373 fiz0 = _mm_add_pd(fiz0,tz);
375 fjx1 = _mm_add_pd(fjx1,tx);
376 fjy1 = _mm_add_pd(fjy1,ty);
377 fjz1 = _mm_add_pd(fjz1,tz);
381 /**************************
382 * CALCULATE INTERACTIONS *
383 **************************/
385 if (gmx_mm_any_lt(rsq02,rcutoff2))
388 r02 = _mm_mul_pd(rsq02,rinv02);
390 /* EWALD ELECTROSTATICS */
392 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
393 ewrt = _mm_mul_pd(r02,ewtabscale);
394 ewitab = _mm_cvttpd_epi32(ewrt);
395 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
396 ewitab = _mm_slli_epi32(ewitab,2);
397 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
398 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
399 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
400 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
401 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
402 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
403 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
404 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
405 velec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_sub_pd(rinv02,sh_ewald),velec));
406 felec = _mm_mul_pd(_mm_mul_pd(qq02,rinv02),_mm_sub_pd(rinvsq02,felec));
408 cutoff_mask = _mm_cmplt_pd(rsq02,rcutoff2);
410 /* Update potential sum for this i atom from the interaction with this j atom. */
411 velec = _mm_and_pd(velec,cutoff_mask);
412 velecsum = _mm_add_pd(velecsum,velec);
416 fscal = _mm_and_pd(fscal,cutoff_mask);
418 /* Calculate temporary vectorial force */
419 tx = _mm_mul_pd(fscal,dx02);
420 ty = _mm_mul_pd(fscal,dy02);
421 tz = _mm_mul_pd(fscal,dz02);
423 /* Update vectorial force */
424 fix0 = _mm_add_pd(fix0,tx);
425 fiy0 = _mm_add_pd(fiy0,ty);
426 fiz0 = _mm_add_pd(fiz0,tz);
428 fjx2 = _mm_add_pd(fjx2,tx);
429 fjy2 = _mm_add_pd(fjy2,ty);
430 fjz2 = _mm_add_pd(fjz2,tz);
434 /**************************
435 * CALCULATE INTERACTIONS *
436 **************************/
438 if (gmx_mm_any_lt(rsq10,rcutoff2))
441 r10 = _mm_mul_pd(rsq10,rinv10);
443 /* EWALD ELECTROSTATICS */
445 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
446 ewrt = _mm_mul_pd(r10,ewtabscale);
447 ewitab = _mm_cvttpd_epi32(ewrt);
448 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
449 ewitab = _mm_slli_epi32(ewitab,2);
450 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
451 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
452 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
453 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
454 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
455 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
456 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
457 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
458 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_sub_pd(rinv10,sh_ewald),velec));
459 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
461 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
463 /* Update potential sum for this i atom from the interaction with this j atom. */
464 velec = _mm_and_pd(velec,cutoff_mask);
465 velecsum = _mm_add_pd(velecsum,velec);
469 fscal = _mm_and_pd(fscal,cutoff_mask);
471 /* Calculate temporary vectorial force */
472 tx = _mm_mul_pd(fscal,dx10);
473 ty = _mm_mul_pd(fscal,dy10);
474 tz = _mm_mul_pd(fscal,dz10);
476 /* Update vectorial force */
477 fix1 = _mm_add_pd(fix1,tx);
478 fiy1 = _mm_add_pd(fiy1,ty);
479 fiz1 = _mm_add_pd(fiz1,tz);
481 fjx0 = _mm_add_pd(fjx0,tx);
482 fjy0 = _mm_add_pd(fjy0,ty);
483 fjz0 = _mm_add_pd(fjz0,tz);
487 /**************************
488 * CALCULATE INTERACTIONS *
489 **************************/
491 if (gmx_mm_any_lt(rsq11,rcutoff2))
494 r11 = _mm_mul_pd(rsq11,rinv11);
496 /* EWALD ELECTROSTATICS */
498 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
499 ewrt = _mm_mul_pd(r11,ewtabscale);
500 ewitab = _mm_cvttpd_epi32(ewrt);
501 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
502 ewitab = _mm_slli_epi32(ewitab,2);
503 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
504 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
505 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
506 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
507 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
508 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
509 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
510 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
511 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_sub_pd(rinv11,sh_ewald),velec));
512 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
514 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
516 /* Update potential sum for this i atom from the interaction with this j atom. */
517 velec = _mm_and_pd(velec,cutoff_mask);
518 velecsum = _mm_add_pd(velecsum,velec);
522 fscal = _mm_and_pd(fscal,cutoff_mask);
524 /* Calculate temporary vectorial force */
525 tx = _mm_mul_pd(fscal,dx11);
526 ty = _mm_mul_pd(fscal,dy11);
527 tz = _mm_mul_pd(fscal,dz11);
529 /* Update vectorial force */
530 fix1 = _mm_add_pd(fix1,tx);
531 fiy1 = _mm_add_pd(fiy1,ty);
532 fiz1 = _mm_add_pd(fiz1,tz);
534 fjx1 = _mm_add_pd(fjx1,tx);
535 fjy1 = _mm_add_pd(fjy1,ty);
536 fjz1 = _mm_add_pd(fjz1,tz);
540 /**************************
541 * CALCULATE INTERACTIONS *
542 **************************/
544 if (gmx_mm_any_lt(rsq12,rcutoff2))
547 r12 = _mm_mul_pd(rsq12,rinv12);
549 /* EWALD ELECTROSTATICS */
551 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
552 ewrt = _mm_mul_pd(r12,ewtabscale);
553 ewitab = _mm_cvttpd_epi32(ewrt);
554 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
555 ewitab = _mm_slli_epi32(ewitab,2);
556 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
557 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
558 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
559 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
560 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
561 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
562 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
563 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
564 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_sub_pd(rinv12,sh_ewald),velec));
565 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
567 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
569 /* Update potential sum for this i atom from the interaction with this j atom. */
570 velec = _mm_and_pd(velec,cutoff_mask);
571 velecsum = _mm_add_pd(velecsum,velec);
575 fscal = _mm_and_pd(fscal,cutoff_mask);
577 /* Calculate temporary vectorial force */
578 tx = _mm_mul_pd(fscal,dx12);
579 ty = _mm_mul_pd(fscal,dy12);
580 tz = _mm_mul_pd(fscal,dz12);
582 /* Update vectorial force */
583 fix1 = _mm_add_pd(fix1,tx);
584 fiy1 = _mm_add_pd(fiy1,ty);
585 fiz1 = _mm_add_pd(fiz1,tz);
587 fjx2 = _mm_add_pd(fjx2,tx);
588 fjy2 = _mm_add_pd(fjy2,ty);
589 fjz2 = _mm_add_pd(fjz2,tz);
593 /**************************
594 * CALCULATE INTERACTIONS *
595 **************************/
597 if (gmx_mm_any_lt(rsq20,rcutoff2))
600 r20 = _mm_mul_pd(rsq20,rinv20);
602 /* EWALD ELECTROSTATICS */
604 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
605 ewrt = _mm_mul_pd(r20,ewtabscale);
606 ewitab = _mm_cvttpd_epi32(ewrt);
607 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
608 ewitab = _mm_slli_epi32(ewitab,2);
609 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
610 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
611 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
612 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
613 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
614 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
615 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
616 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
617 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_sub_pd(rinv20,sh_ewald),velec));
618 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
620 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
622 /* Update potential sum for this i atom from the interaction with this j atom. */
623 velec = _mm_and_pd(velec,cutoff_mask);
624 velecsum = _mm_add_pd(velecsum,velec);
628 fscal = _mm_and_pd(fscal,cutoff_mask);
630 /* Calculate temporary vectorial force */
631 tx = _mm_mul_pd(fscal,dx20);
632 ty = _mm_mul_pd(fscal,dy20);
633 tz = _mm_mul_pd(fscal,dz20);
635 /* Update vectorial force */
636 fix2 = _mm_add_pd(fix2,tx);
637 fiy2 = _mm_add_pd(fiy2,ty);
638 fiz2 = _mm_add_pd(fiz2,tz);
640 fjx0 = _mm_add_pd(fjx0,tx);
641 fjy0 = _mm_add_pd(fjy0,ty);
642 fjz0 = _mm_add_pd(fjz0,tz);
646 /**************************
647 * CALCULATE INTERACTIONS *
648 **************************/
650 if (gmx_mm_any_lt(rsq21,rcutoff2))
653 r21 = _mm_mul_pd(rsq21,rinv21);
655 /* EWALD ELECTROSTATICS */
657 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
658 ewrt = _mm_mul_pd(r21,ewtabscale);
659 ewitab = _mm_cvttpd_epi32(ewrt);
660 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
661 ewitab = _mm_slli_epi32(ewitab,2);
662 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
663 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
664 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
665 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
666 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
667 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
668 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
669 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
670 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_sub_pd(rinv21,sh_ewald),velec));
671 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
673 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
675 /* Update potential sum for this i atom from the interaction with this j atom. */
676 velec = _mm_and_pd(velec,cutoff_mask);
677 velecsum = _mm_add_pd(velecsum,velec);
681 fscal = _mm_and_pd(fscal,cutoff_mask);
683 /* Calculate temporary vectorial force */
684 tx = _mm_mul_pd(fscal,dx21);
685 ty = _mm_mul_pd(fscal,dy21);
686 tz = _mm_mul_pd(fscal,dz21);
688 /* Update vectorial force */
689 fix2 = _mm_add_pd(fix2,tx);
690 fiy2 = _mm_add_pd(fiy2,ty);
691 fiz2 = _mm_add_pd(fiz2,tz);
693 fjx1 = _mm_add_pd(fjx1,tx);
694 fjy1 = _mm_add_pd(fjy1,ty);
695 fjz1 = _mm_add_pd(fjz1,tz);
699 /**************************
700 * CALCULATE INTERACTIONS *
701 **************************/
703 if (gmx_mm_any_lt(rsq22,rcutoff2))
706 r22 = _mm_mul_pd(rsq22,rinv22);
708 /* EWALD ELECTROSTATICS */
710 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
711 ewrt = _mm_mul_pd(r22,ewtabscale);
712 ewitab = _mm_cvttpd_epi32(ewrt);
713 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
714 ewitab = _mm_slli_epi32(ewitab,2);
715 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
716 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
717 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
718 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
719 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
720 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
721 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
722 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
723 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_sub_pd(rinv22,sh_ewald),velec));
724 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
726 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
728 /* Update potential sum for this i atom from the interaction with this j atom. */
729 velec = _mm_and_pd(velec,cutoff_mask);
730 velecsum = _mm_add_pd(velecsum,velec);
734 fscal = _mm_and_pd(fscal,cutoff_mask);
736 /* Calculate temporary vectorial force */
737 tx = _mm_mul_pd(fscal,dx22);
738 ty = _mm_mul_pd(fscal,dy22);
739 tz = _mm_mul_pd(fscal,dz22);
741 /* Update vectorial force */
742 fix2 = _mm_add_pd(fix2,tx);
743 fiy2 = _mm_add_pd(fiy2,ty);
744 fiz2 = _mm_add_pd(fiz2,tz);
746 fjx2 = _mm_add_pd(fjx2,tx);
747 fjy2 = _mm_add_pd(fjy2,ty);
748 fjz2 = _mm_add_pd(fjz2,tz);
752 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
754 /* Inner loop uses 414 flops */
761 j_coord_offsetA = DIM*jnrA;
763 /* load j atom coordinates */
764 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
765 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
767 /* Calculate displacement vector */
768 dx00 = _mm_sub_pd(ix0,jx0);
769 dy00 = _mm_sub_pd(iy0,jy0);
770 dz00 = _mm_sub_pd(iz0,jz0);
771 dx01 = _mm_sub_pd(ix0,jx1);
772 dy01 = _mm_sub_pd(iy0,jy1);
773 dz01 = _mm_sub_pd(iz0,jz1);
774 dx02 = _mm_sub_pd(ix0,jx2);
775 dy02 = _mm_sub_pd(iy0,jy2);
776 dz02 = _mm_sub_pd(iz0,jz2);
777 dx10 = _mm_sub_pd(ix1,jx0);
778 dy10 = _mm_sub_pd(iy1,jy0);
779 dz10 = _mm_sub_pd(iz1,jz0);
780 dx11 = _mm_sub_pd(ix1,jx1);
781 dy11 = _mm_sub_pd(iy1,jy1);
782 dz11 = _mm_sub_pd(iz1,jz1);
783 dx12 = _mm_sub_pd(ix1,jx2);
784 dy12 = _mm_sub_pd(iy1,jy2);
785 dz12 = _mm_sub_pd(iz1,jz2);
786 dx20 = _mm_sub_pd(ix2,jx0);
787 dy20 = _mm_sub_pd(iy2,jy0);
788 dz20 = _mm_sub_pd(iz2,jz0);
789 dx21 = _mm_sub_pd(ix2,jx1);
790 dy21 = _mm_sub_pd(iy2,jy1);
791 dz21 = _mm_sub_pd(iz2,jz1);
792 dx22 = _mm_sub_pd(ix2,jx2);
793 dy22 = _mm_sub_pd(iy2,jy2);
794 dz22 = _mm_sub_pd(iz2,jz2);
796 /* Calculate squared distance and things based on it */
797 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
798 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
799 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
800 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
801 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
802 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
803 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
804 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
805 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
807 rinv00 = sse2_invsqrt_d(rsq00);
808 rinv01 = sse2_invsqrt_d(rsq01);
809 rinv02 = sse2_invsqrt_d(rsq02);
810 rinv10 = sse2_invsqrt_d(rsq10);
811 rinv11 = sse2_invsqrt_d(rsq11);
812 rinv12 = sse2_invsqrt_d(rsq12);
813 rinv20 = sse2_invsqrt_d(rsq20);
814 rinv21 = sse2_invsqrt_d(rsq21);
815 rinv22 = sse2_invsqrt_d(rsq22);
817 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
818 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
819 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
820 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
821 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
822 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
823 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
824 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
825 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
827 fjx0 = _mm_setzero_pd();
828 fjy0 = _mm_setzero_pd();
829 fjz0 = _mm_setzero_pd();
830 fjx1 = _mm_setzero_pd();
831 fjy1 = _mm_setzero_pd();
832 fjz1 = _mm_setzero_pd();
833 fjx2 = _mm_setzero_pd();
834 fjy2 = _mm_setzero_pd();
835 fjz2 = _mm_setzero_pd();
837 /**************************
838 * CALCULATE INTERACTIONS *
839 **************************/
841 if (gmx_mm_any_lt(rsq00,rcutoff2))
844 r00 = _mm_mul_pd(rsq00,rinv00);
846 /* EWALD ELECTROSTATICS */
848 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
849 ewrt = _mm_mul_pd(r00,ewtabscale);
850 ewitab = _mm_cvttpd_epi32(ewrt);
851 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
852 ewitab = _mm_slli_epi32(ewitab,2);
853 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
854 ewtabD = _mm_setzero_pd();
855 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
856 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
857 ewtabFn = _mm_setzero_pd();
858 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
859 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
860 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
861 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_sub_pd(rinv00,sh_ewald),velec));
862 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
864 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
866 /* Update potential sum for this i atom from the interaction with this j atom. */
867 velec = _mm_and_pd(velec,cutoff_mask);
868 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
869 velecsum = _mm_add_pd(velecsum,velec);
873 fscal = _mm_and_pd(fscal,cutoff_mask);
875 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
877 /* Calculate temporary vectorial force */
878 tx = _mm_mul_pd(fscal,dx00);
879 ty = _mm_mul_pd(fscal,dy00);
880 tz = _mm_mul_pd(fscal,dz00);
882 /* Update vectorial force */
883 fix0 = _mm_add_pd(fix0,tx);
884 fiy0 = _mm_add_pd(fiy0,ty);
885 fiz0 = _mm_add_pd(fiz0,tz);
887 fjx0 = _mm_add_pd(fjx0,tx);
888 fjy0 = _mm_add_pd(fjy0,ty);
889 fjz0 = _mm_add_pd(fjz0,tz);
893 /**************************
894 * CALCULATE INTERACTIONS *
895 **************************/
897 if (gmx_mm_any_lt(rsq01,rcutoff2))
900 r01 = _mm_mul_pd(rsq01,rinv01);
902 /* EWALD ELECTROSTATICS */
904 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
905 ewrt = _mm_mul_pd(r01,ewtabscale);
906 ewitab = _mm_cvttpd_epi32(ewrt);
907 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
908 ewitab = _mm_slli_epi32(ewitab,2);
909 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
910 ewtabD = _mm_setzero_pd();
911 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
912 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
913 ewtabFn = _mm_setzero_pd();
914 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
915 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
916 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
917 velec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_sub_pd(rinv01,sh_ewald),velec));
918 felec = _mm_mul_pd(_mm_mul_pd(qq01,rinv01),_mm_sub_pd(rinvsq01,felec));
920 cutoff_mask = _mm_cmplt_pd(rsq01,rcutoff2);
922 /* Update potential sum for this i atom from the interaction with this j atom. */
923 velec = _mm_and_pd(velec,cutoff_mask);
924 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
925 velecsum = _mm_add_pd(velecsum,velec);
929 fscal = _mm_and_pd(fscal,cutoff_mask);
931 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
933 /* Calculate temporary vectorial force */
934 tx = _mm_mul_pd(fscal,dx01);
935 ty = _mm_mul_pd(fscal,dy01);
936 tz = _mm_mul_pd(fscal,dz01);
938 /* Update vectorial force */
939 fix0 = _mm_add_pd(fix0,tx);
940 fiy0 = _mm_add_pd(fiy0,ty);
941 fiz0 = _mm_add_pd(fiz0,tz);
943 fjx1 = _mm_add_pd(fjx1,tx);
944 fjy1 = _mm_add_pd(fjy1,ty);
945 fjz1 = _mm_add_pd(fjz1,tz);
949 /**************************
950 * CALCULATE INTERACTIONS *
951 **************************/
953 if (gmx_mm_any_lt(rsq02,rcutoff2))
956 r02 = _mm_mul_pd(rsq02,rinv02);
958 /* EWALD ELECTROSTATICS */
960 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
961 ewrt = _mm_mul_pd(r02,ewtabscale);
962 ewitab = _mm_cvttpd_epi32(ewrt);
963 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
964 ewitab = _mm_slli_epi32(ewitab,2);
965 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
966 ewtabD = _mm_setzero_pd();
967 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
968 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
969 ewtabFn = _mm_setzero_pd();
970 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
971 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
972 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
973 velec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_sub_pd(rinv02,sh_ewald),velec));
974 felec = _mm_mul_pd(_mm_mul_pd(qq02,rinv02),_mm_sub_pd(rinvsq02,felec));
976 cutoff_mask = _mm_cmplt_pd(rsq02,rcutoff2);
978 /* Update potential sum for this i atom from the interaction with this j atom. */
979 velec = _mm_and_pd(velec,cutoff_mask);
980 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
981 velecsum = _mm_add_pd(velecsum,velec);
985 fscal = _mm_and_pd(fscal,cutoff_mask);
987 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
989 /* Calculate temporary vectorial force */
990 tx = _mm_mul_pd(fscal,dx02);
991 ty = _mm_mul_pd(fscal,dy02);
992 tz = _mm_mul_pd(fscal,dz02);
994 /* Update vectorial force */
995 fix0 = _mm_add_pd(fix0,tx);
996 fiy0 = _mm_add_pd(fiy0,ty);
997 fiz0 = _mm_add_pd(fiz0,tz);
999 fjx2 = _mm_add_pd(fjx2,tx);
1000 fjy2 = _mm_add_pd(fjy2,ty);
1001 fjz2 = _mm_add_pd(fjz2,tz);
1005 /**************************
1006 * CALCULATE INTERACTIONS *
1007 **************************/
1009 if (gmx_mm_any_lt(rsq10,rcutoff2))
1012 r10 = _mm_mul_pd(rsq10,rinv10);
1014 /* EWALD ELECTROSTATICS */
1016 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1017 ewrt = _mm_mul_pd(r10,ewtabscale);
1018 ewitab = _mm_cvttpd_epi32(ewrt);
1019 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1020 ewitab = _mm_slli_epi32(ewitab,2);
1021 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1022 ewtabD = _mm_setzero_pd();
1023 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1024 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1025 ewtabFn = _mm_setzero_pd();
1026 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1027 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1028 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1029 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_sub_pd(rinv10,sh_ewald),velec));
1030 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
1032 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
1034 /* Update potential sum for this i atom from the interaction with this j atom. */
1035 velec = _mm_and_pd(velec,cutoff_mask);
1036 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1037 velecsum = _mm_add_pd(velecsum,velec);
1041 fscal = _mm_and_pd(fscal,cutoff_mask);
1043 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1045 /* Calculate temporary vectorial force */
1046 tx = _mm_mul_pd(fscal,dx10);
1047 ty = _mm_mul_pd(fscal,dy10);
1048 tz = _mm_mul_pd(fscal,dz10);
1050 /* Update vectorial force */
1051 fix1 = _mm_add_pd(fix1,tx);
1052 fiy1 = _mm_add_pd(fiy1,ty);
1053 fiz1 = _mm_add_pd(fiz1,tz);
1055 fjx0 = _mm_add_pd(fjx0,tx);
1056 fjy0 = _mm_add_pd(fjy0,ty);
1057 fjz0 = _mm_add_pd(fjz0,tz);
1061 /**************************
1062 * CALCULATE INTERACTIONS *
1063 **************************/
1065 if (gmx_mm_any_lt(rsq11,rcutoff2))
1068 r11 = _mm_mul_pd(rsq11,rinv11);
1070 /* EWALD ELECTROSTATICS */
1072 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1073 ewrt = _mm_mul_pd(r11,ewtabscale);
1074 ewitab = _mm_cvttpd_epi32(ewrt);
1075 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1076 ewitab = _mm_slli_epi32(ewitab,2);
1077 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1078 ewtabD = _mm_setzero_pd();
1079 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1080 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1081 ewtabFn = _mm_setzero_pd();
1082 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1083 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1084 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1085 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_sub_pd(rinv11,sh_ewald),velec));
1086 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
1088 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
1090 /* Update potential sum for this i atom from the interaction with this j atom. */
1091 velec = _mm_and_pd(velec,cutoff_mask);
1092 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1093 velecsum = _mm_add_pd(velecsum,velec);
1097 fscal = _mm_and_pd(fscal,cutoff_mask);
1099 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1101 /* Calculate temporary vectorial force */
1102 tx = _mm_mul_pd(fscal,dx11);
1103 ty = _mm_mul_pd(fscal,dy11);
1104 tz = _mm_mul_pd(fscal,dz11);
1106 /* Update vectorial force */
1107 fix1 = _mm_add_pd(fix1,tx);
1108 fiy1 = _mm_add_pd(fiy1,ty);
1109 fiz1 = _mm_add_pd(fiz1,tz);
1111 fjx1 = _mm_add_pd(fjx1,tx);
1112 fjy1 = _mm_add_pd(fjy1,ty);
1113 fjz1 = _mm_add_pd(fjz1,tz);
1117 /**************************
1118 * CALCULATE INTERACTIONS *
1119 **************************/
1121 if (gmx_mm_any_lt(rsq12,rcutoff2))
1124 r12 = _mm_mul_pd(rsq12,rinv12);
1126 /* EWALD ELECTROSTATICS */
1128 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1129 ewrt = _mm_mul_pd(r12,ewtabscale);
1130 ewitab = _mm_cvttpd_epi32(ewrt);
1131 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1132 ewitab = _mm_slli_epi32(ewitab,2);
1133 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1134 ewtabD = _mm_setzero_pd();
1135 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1136 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1137 ewtabFn = _mm_setzero_pd();
1138 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1139 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1140 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1141 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_sub_pd(rinv12,sh_ewald),velec));
1142 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
1144 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
1146 /* Update potential sum for this i atom from the interaction with this j atom. */
1147 velec = _mm_and_pd(velec,cutoff_mask);
1148 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1149 velecsum = _mm_add_pd(velecsum,velec);
1153 fscal = _mm_and_pd(fscal,cutoff_mask);
1155 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1157 /* Calculate temporary vectorial force */
1158 tx = _mm_mul_pd(fscal,dx12);
1159 ty = _mm_mul_pd(fscal,dy12);
1160 tz = _mm_mul_pd(fscal,dz12);
1162 /* Update vectorial force */
1163 fix1 = _mm_add_pd(fix1,tx);
1164 fiy1 = _mm_add_pd(fiy1,ty);
1165 fiz1 = _mm_add_pd(fiz1,tz);
1167 fjx2 = _mm_add_pd(fjx2,tx);
1168 fjy2 = _mm_add_pd(fjy2,ty);
1169 fjz2 = _mm_add_pd(fjz2,tz);
1173 /**************************
1174 * CALCULATE INTERACTIONS *
1175 **************************/
1177 if (gmx_mm_any_lt(rsq20,rcutoff2))
1180 r20 = _mm_mul_pd(rsq20,rinv20);
1182 /* EWALD ELECTROSTATICS */
1184 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1185 ewrt = _mm_mul_pd(r20,ewtabscale);
1186 ewitab = _mm_cvttpd_epi32(ewrt);
1187 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1188 ewitab = _mm_slli_epi32(ewitab,2);
1189 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1190 ewtabD = _mm_setzero_pd();
1191 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1192 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1193 ewtabFn = _mm_setzero_pd();
1194 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1195 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1196 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1197 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_sub_pd(rinv20,sh_ewald),velec));
1198 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1200 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
1202 /* Update potential sum for this i atom from the interaction with this j atom. */
1203 velec = _mm_and_pd(velec,cutoff_mask);
1204 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1205 velecsum = _mm_add_pd(velecsum,velec);
1209 fscal = _mm_and_pd(fscal,cutoff_mask);
1211 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1213 /* Calculate temporary vectorial force */
1214 tx = _mm_mul_pd(fscal,dx20);
1215 ty = _mm_mul_pd(fscal,dy20);
1216 tz = _mm_mul_pd(fscal,dz20);
1218 /* Update vectorial force */
1219 fix2 = _mm_add_pd(fix2,tx);
1220 fiy2 = _mm_add_pd(fiy2,ty);
1221 fiz2 = _mm_add_pd(fiz2,tz);
1223 fjx0 = _mm_add_pd(fjx0,tx);
1224 fjy0 = _mm_add_pd(fjy0,ty);
1225 fjz0 = _mm_add_pd(fjz0,tz);
1229 /**************************
1230 * CALCULATE INTERACTIONS *
1231 **************************/
1233 if (gmx_mm_any_lt(rsq21,rcutoff2))
1236 r21 = _mm_mul_pd(rsq21,rinv21);
1238 /* EWALD ELECTROSTATICS */
1240 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1241 ewrt = _mm_mul_pd(r21,ewtabscale);
1242 ewitab = _mm_cvttpd_epi32(ewrt);
1243 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1244 ewitab = _mm_slli_epi32(ewitab,2);
1245 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1246 ewtabD = _mm_setzero_pd();
1247 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1248 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1249 ewtabFn = _mm_setzero_pd();
1250 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1251 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1252 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1253 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_sub_pd(rinv21,sh_ewald),velec));
1254 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
1256 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
1258 /* Update potential sum for this i atom from the interaction with this j atom. */
1259 velec = _mm_and_pd(velec,cutoff_mask);
1260 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1261 velecsum = _mm_add_pd(velecsum,velec);
1265 fscal = _mm_and_pd(fscal,cutoff_mask);
1267 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1269 /* Calculate temporary vectorial force */
1270 tx = _mm_mul_pd(fscal,dx21);
1271 ty = _mm_mul_pd(fscal,dy21);
1272 tz = _mm_mul_pd(fscal,dz21);
1274 /* Update vectorial force */
1275 fix2 = _mm_add_pd(fix2,tx);
1276 fiy2 = _mm_add_pd(fiy2,ty);
1277 fiz2 = _mm_add_pd(fiz2,tz);
1279 fjx1 = _mm_add_pd(fjx1,tx);
1280 fjy1 = _mm_add_pd(fjy1,ty);
1281 fjz1 = _mm_add_pd(fjz1,tz);
1285 /**************************
1286 * CALCULATE INTERACTIONS *
1287 **************************/
1289 if (gmx_mm_any_lt(rsq22,rcutoff2))
1292 r22 = _mm_mul_pd(rsq22,rinv22);
1294 /* EWALD ELECTROSTATICS */
1296 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1297 ewrt = _mm_mul_pd(r22,ewtabscale);
1298 ewitab = _mm_cvttpd_epi32(ewrt);
1299 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1300 ewitab = _mm_slli_epi32(ewitab,2);
1301 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1302 ewtabD = _mm_setzero_pd();
1303 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1304 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1305 ewtabFn = _mm_setzero_pd();
1306 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1307 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1308 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1309 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_sub_pd(rinv22,sh_ewald),velec));
1310 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
1312 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1314 /* Update potential sum for this i atom from the interaction with this j atom. */
1315 velec = _mm_and_pd(velec,cutoff_mask);
1316 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1317 velecsum = _mm_add_pd(velecsum,velec);
1321 fscal = _mm_and_pd(fscal,cutoff_mask);
1323 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1325 /* Calculate temporary vectorial force */
1326 tx = _mm_mul_pd(fscal,dx22);
1327 ty = _mm_mul_pd(fscal,dy22);
1328 tz = _mm_mul_pd(fscal,dz22);
1330 /* Update vectorial force */
1331 fix2 = _mm_add_pd(fix2,tx);
1332 fiy2 = _mm_add_pd(fiy2,ty);
1333 fiz2 = _mm_add_pd(fiz2,tz);
1335 fjx2 = _mm_add_pd(fjx2,tx);
1336 fjy2 = _mm_add_pd(fjy2,ty);
1337 fjz2 = _mm_add_pd(fjz2,tz);
1341 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1343 /* Inner loop uses 414 flops */
1346 /* End of innermost loop */
1348 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1349 f+i_coord_offset,fshift+i_shift_offset);
1352 /* Update potential energies */
1353 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1355 /* Increment number of inner iterations */
1356 inneriter += j_index_end - j_index_start;
1358 /* Outer loop uses 19 flops */
1361 /* Increment number of outer iterations */
1364 /* Update outer/inner flops */
1366 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_VF,outeriter*19 + inneriter*414);
1369 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwNone_GeomW3W3_F_sse2_double
1370 * Electrostatics interaction: Ewald
1371 * VdW interaction: None
1372 * Geometry: Water3-Water3
1373 * Calculate force/pot: Force
1376 nb_kernel_ElecEwSh_VdwNone_GeomW3W3_F_sse2_double
1377 (t_nblist * gmx_restrict nlist,
1378 rvec * gmx_restrict xx,
1379 rvec * gmx_restrict ff,
1380 struct t_forcerec * gmx_restrict fr,
1381 t_mdatoms * gmx_restrict mdatoms,
1382 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1383 t_nrnb * gmx_restrict nrnb)
1385 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1386 * just 0 for non-waters.
1387 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1388 * jnr indices corresponding to data put in the four positions in the SIMD register.
1390 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1391 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1393 int j_coord_offsetA,j_coord_offsetB;
1394 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1395 real rcutoff_scalar;
1396 real *shiftvec,*fshift,*x,*f;
1397 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1399 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1401 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1403 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1404 int vdwjidx0A,vdwjidx0B;
1405 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1406 int vdwjidx1A,vdwjidx1B;
1407 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1408 int vdwjidx2A,vdwjidx2B;
1409 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1410 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1411 __m128d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1412 __m128d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1413 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1414 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1415 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1416 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1417 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1418 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1419 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
1422 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1424 __m128d dummy_mask,cutoff_mask;
1425 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1426 __m128d one = _mm_set1_pd(1.0);
1427 __m128d two = _mm_set1_pd(2.0);
1433 jindex = nlist->jindex;
1435 shiftidx = nlist->shift;
1437 shiftvec = fr->shift_vec[0];
1438 fshift = fr->fshift[0];
1439 facel = _mm_set1_pd(fr->ic->epsfac);
1440 charge = mdatoms->chargeA;
1442 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
1443 ewtab = fr->ic->tabq_coul_F;
1444 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
1445 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
1447 /* Setup water-specific parameters */
1448 inr = nlist->iinr[0];
1449 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
1450 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1451 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1453 jq0 = _mm_set1_pd(charge[inr+0]);
1454 jq1 = _mm_set1_pd(charge[inr+1]);
1455 jq2 = _mm_set1_pd(charge[inr+2]);
1456 qq00 = _mm_mul_pd(iq0,jq0);
1457 qq01 = _mm_mul_pd(iq0,jq1);
1458 qq02 = _mm_mul_pd(iq0,jq2);
1459 qq10 = _mm_mul_pd(iq1,jq0);
1460 qq11 = _mm_mul_pd(iq1,jq1);
1461 qq12 = _mm_mul_pd(iq1,jq2);
1462 qq20 = _mm_mul_pd(iq2,jq0);
1463 qq21 = _mm_mul_pd(iq2,jq1);
1464 qq22 = _mm_mul_pd(iq2,jq2);
1466 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1467 rcutoff_scalar = fr->ic->rcoulomb;
1468 rcutoff = _mm_set1_pd(rcutoff_scalar);
1469 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
1471 /* Avoid stupid compiler warnings */
1473 j_coord_offsetA = 0;
1474 j_coord_offsetB = 0;
1479 /* Start outer loop over neighborlists */
1480 for(iidx=0; iidx<nri; iidx++)
1482 /* Load shift vector for this list */
1483 i_shift_offset = DIM*shiftidx[iidx];
1485 /* Load limits for loop over neighbors */
1486 j_index_start = jindex[iidx];
1487 j_index_end = jindex[iidx+1];
1489 /* Get outer coordinate index */
1491 i_coord_offset = DIM*inr;
1493 /* Load i particle coords and add shift vector */
1494 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1495 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1497 fix0 = _mm_setzero_pd();
1498 fiy0 = _mm_setzero_pd();
1499 fiz0 = _mm_setzero_pd();
1500 fix1 = _mm_setzero_pd();
1501 fiy1 = _mm_setzero_pd();
1502 fiz1 = _mm_setzero_pd();
1503 fix2 = _mm_setzero_pd();
1504 fiy2 = _mm_setzero_pd();
1505 fiz2 = _mm_setzero_pd();
1507 /* Start inner kernel loop */
1508 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1511 /* Get j neighbor index, and coordinate index */
1513 jnrB = jjnr[jidx+1];
1514 j_coord_offsetA = DIM*jnrA;
1515 j_coord_offsetB = DIM*jnrB;
1517 /* load j atom coordinates */
1518 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1519 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1521 /* Calculate displacement vector */
1522 dx00 = _mm_sub_pd(ix0,jx0);
1523 dy00 = _mm_sub_pd(iy0,jy0);
1524 dz00 = _mm_sub_pd(iz0,jz0);
1525 dx01 = _mm_sub_pd(ix0,jx1);
1526 dy01 = _mm_sub_pd(iy0,jy1);
1527 dz01 = _mm_sub_pd(iz0,jz1);
1528 dx02 = _mm_sub_pd(ix0,jx2);
1529 dy02 = _mm_sub_pd(iy0,jy2);
1530 dz02 = _mm_sub_pd(iz0,jz2);
1531 dx10 = _mm_sub_pd(ix1,jx0);
1532 dy10 = _mm_sub_pd(iy1,jy0);
1533 dz10 = _mm_sub_pd(iz1,jz0);
1534 dx11 = _mm_sub_pd(ix1,jx1);
1535 dy11 = _mm_sub_pd(iy1,jy1);
1536 dz11 = _mm_sub_pd(iz1,jz1);
1537 dx12 = _mm_sub_pd(ix1,jx2);
1538 dy12 = _mm_sub_pd(iy1,jy2);
1539 dz12 = _mm_sub_pd(iz1,jz2);
1540 dx20 = _mm_sub_pd(ix2,jx0);
1541 dy20 = _mm_sub_pd(iy2,jy0);
1542 dz20 = _mm_sub_pd(iz2,jz0);
1543 dx21 = _mm_sub_pd(ix2,jx1);
1544 dy21 = _mm_sub_pd(iy2,jy1);
1545 dz21 = _mm_sub_pd(iz2,jz1);
1546 dx22 = _mm_sub_pd(ix2,jx2);
1547 dy22 = _mm_sub_pd(iy2,jy2);
1548 dz22 = _mm_sub_pd(iz2,jz2);
1550 /* Calculate squared distance and things based on it */
1551 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1552 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1553 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1554 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1555 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1556 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1557 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1558 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1559 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1561 rinv00 = sse2_invsqrt_d(rsq00);
1562 rinv01 = sse2_invsqrt_d(rsq01);
1563 rinv02 = sse2_invsqrt_d(rsq02);
1564 rinv10 = sse2_invsqrt_d(rsq10);
1565 rinv11 = sse2_invsqrt_d(rsq11);
1566 rinv12 = sse2_invsqrt_d(rsq12);
1567 rinv20 = sse2_invsqrt_d(rsq20);
1568 rinv21 = sse2_invsqrt_d(rsq21);
1569 rinv22 = sse2_invsqrt_d(rsq22);
1571 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1572 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
1573 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
1574 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1575 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1576 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1577 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1578 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1579 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1581 fjx0 = _mm_setzero_pd();
1582 fjy0 = _mm_setzero_pd();
1583 fjz0 = _mm_setzero_pd();
1584 fjx1 = _mm_setzero_pd();
1585 fjy1 = _mm_setzero_pd();
1586 fjz1 = _mm_setzero_pd();
1587 fjx2 = _mm_setzero_pd();
1588 fjy2 = _mm_setzero_pd();
1589 fjz2 = _mm_setzero_pd();
1591 /**************************
1592 * CALCULATE INTERACTIONS *
1593 **************************/
1595 if (gmx_mm_any_lt(rsq00,rcutoff2))
1598 r00 = _mm_mul_pd(rsq00,rinv00);
1600 /* EWALD ELECTROSTATICS */
1602 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1603 ewrt = _mm_mul_pd(r00,ewtabscale);
1604 ewitab = _mm_cvttpd_epi32(ewrt);
1605 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1606 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1608 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1609 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
1611 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1615 fscal = _mm_and_pd(fscal,cutoff_mask);
1617 /* Calculate temporary vectorial force */
1618 tx = _mm_mul_pd(fscal,dx00);
1619 ty = _mm_mul_pd(fscal,dy00);
1620 tz = _mm_mul_pd(fscal,dz00);
1622 /* Update vectorial force */
1623 fix0 = _mm_add_pd(fix0,tx);
1624 fiy0 = _mm_add_pd(fiy0,ty);
1625 fiz0 = _mm_add_pd(fiz0,tz);
1627 fjx0 = _mm_add_pd(fjx0,tx);
1628 fjy0 = _mm_add_pd(fjy0,ty);
1629 fjz0 = _mm_add_pd(fjz0,tz);
1633 /**************************
1634 * CALCULATE INTERACTIONS *
1635 **************************/
1637 if (gmx_mm_any_lt(rsq01,rcutoff2))
1640 r01 = _mm_mul_pd(rsq01,rinv01);
1642 /* EWALD ELECTROSTATICS */
1644 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1645 ewrt = _mm_mul_pd(r01,ewtabscale);
1646 ewitab = _mm_cvttpd_epi32(ewrt);
1647 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1648 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1650 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1651 felec = _mm_mul_pd(_mm_mul_pd(qq01,rinv01),_mm_sub_pd(rinvsq01,felec));
1653 cutoff_mask = _mm_cmplt_pd(rsq01,rcutoff2);
1657 fscal = _mm_and_pd(fscal,cutoff_mask);
1659 /* Calculate temporary vectorial force */
1660 tx = _mm_mul_pd(fscal,dx01);
1661 ty = _mm_mul_pd(fscal,dy01);
1662 tz = _mm_mul_pd(fscal,dz01);
1664 /* Update vectorial force */
1665 fix0 = _mm_add_pd(fix0,tx);
1666 fiy0 = _mm_add_pd(fiy0,ty);
1667 fiz0 = _mm_add_pd(fiz0,tz);
1669 fjx1 = _mm_add_pd(fjx1,tx);
1670 fjy1 = _mm_add_pd(fjy1,ty);
1671 fjz1 = _mm_add_pd(fjz1,tz);
1675 /**************************
1676 * CALCULATE INTERACTIONS *
1677 **************************/
1679 if (gmx_mm_any_lt(rsq02,rcutoff2))
1682 r02 = _mm_mul_pd(rsq02,rinv02);
1684 /* EWALD ELECTROSTATICS */
1686 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1687 ewrt = _mm_mul_pd(r02,ewtabscale);
1688 ewitab = _mm_cvttpd_epi32(ewrt);
1689 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1690 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1692 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1693 felec = _mm_mul_pd(_mm_mul_pd(qq02,rinv02),_mm_sub_pd(rinvsq02,felec));
1695 cutoff_mask = _mm_cmplt_pd(rsq02,rcutoff2);
1699 fscal = _mm_and_pd(fscal,cutoff_mask);
1701 /* Calculate temporary vectorial force */
1702 tx = _mm_mul_pd(fscal,dx02);
1703 ty = _mm_mul_pd(fscal,dy02);
1704 tz = _mm_mul_pd(fscal,dz02);
1706 /* Update vectorial force */
1707 fix0 = _mm_add_pd(fix0,tx);
1708 fiy0 = _mm_add_pd(fiy0,ty);
1709 fiz0 = _mm_add_pd(fiz0,tz);
1711 fjx2 = _mm_add_pd(fjx2,tx);
1712 fjy2 = _mm_add_pd(fjy2,ty);
1713 fjz2 = _mm_add_pd(fjz2,tz);
1717 /**************************
1718 * CALCULATE INTERACTIONS *
1719 **************************/
1721 if (gmx_mm_any_lt(rsq10,rcutoff2))
1724 r10 = _mm_mul_pd(rsq10,rinv10);
1726 /* EWALD ELECTROSTATICS */
1728 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1729 ewrt = _mm_mul_pd(r10,ewtabscale);
1730 ewitab = _mm_cvttpd_epi32(ewrt);
1731 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1732 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1734 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1735 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
1737 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
1741 fscal = _mm_and_pd(fscal,cutoff_mask);
1743 /* Calculate temporary vectorial force */
1744 tx = _mm_mul_pd(fscal,dx10);
1745 ty = _mm_mul_pd(fscal,dy10);
1746 tz = _mm_mul_pd(fscal,dz10);
1748 /* Update vectorial force */
1749 fix1 = _mm_add_pd(fix1,tx);
1750 fiy1 = _mm_add_pd(fiy1,ty);
1751 fiz1 = _mm_add_pd(fiz1,tz);
1753 fjx0 = _mm_add_pd(fjx0,tx);
1754 fjy0 = _mm_add_pd(fjy0,ty);
1755 fjz0 = _mm_add_pd(fjz0,tz);
1759 /**************************
1760 * CALCULATE INTERACTIONS *
1761 **************************/
1763 if (gmx_mm_any_lt(rsq11,rcutoff2))
1766 r11 = _mm_mul_pd(rsq11,rinv11);
1768 /* EWALD ELECTROSTATICS */
1770 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1771 ewrt = _mm_mul_pd(r11,ewtabscale);
1772 ewitab = _mm_cvttpd_epi32(ewrt);
1773 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1774 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1776 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1777 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
1779 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
1783 fscal = _mm_and_pd(fscal,cutoff_mask);
1785 /* Calculate temporary vectorial force */
1786 tx = _mm_mul_pd(fscal,dx11);
1787 ty = _mm_mul_pd(fscal,dy11);
1788 tz = _mm_mul_pd(fscal,dz11);
1790 /* Update vectorial force */
1791 fix1 = _mm_add_pd(fix1,tx);
1792 fiy1 = _mm_add_pd(fiy1,ty);
1793 fiz1 = _mm_add_pd(fiz1,tz);
1795 fjx1 = _mm_add_pd(fjx1,tx);
1796 fjy1 = _mm_add_pd(fjy1,ty);
1797 fjz1 = _mm_add_pd(fjz1,tz);
1801 /**************************
1802 * CALCULATE INTERACTIONS *
1803 **************************/
1805 if (gmx_mm_any_lt(rsq12,rcutoff2))
1808 r12 = _mm_mul_pd(rsq12,rinv12);
1810 /* EWALD ELECTROSTATICS */
1812 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1813 ewrt = _mm_mul_pd(r12,ewtabscale);
1814 ewitab = _mm_cvttpd_epi32(ewrt);
1815 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1816 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1818 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1819 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
1821 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
1825 fscal = _mm_and_pd(fscal,cutoff_mask);
1827 /* Calculate temporary vectorial force */
1828 tx = _mm_mul_pd(fscal,dx12);
1829 ty = _mm_mul_pd(fscal,dy12);
1830 tz = _mm_mul_pd(fscal,dz12);
1832 /* Update vectorial force */
1833 fix1 = _mm_add_pd(fix1,tx);
1834 fiy1 = _mm_add_pd(fiy1,ty);
1835 fiz1 = _mm_add_pd(fiz1,tz);
1837 fjx2 = _mm_add_pd(fjx2,tx);
1838 fjy2 = _mm_add_pd(fjy2,ty);
1839 fjz2 = _mm_add_pd(fjz2,tz);
1843 /**************************
1844 * CALCULATE INTERACTIONS *
1845 **************************/
1847 if (gmx_mm_any_lt(rsq20,rcutoff2))
1850 r20 = _mm_mul_pd(rsq20,rinv20);
1852 /* EWALD ELECTROSTATICS */
1854 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1855 ewrt = _mm_mul_pd(r20,ewtabscale);
1856 ewitab = _mm_cvttpd_epi32(ewrt);
1857 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1858 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1860 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1861 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1863 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
1867 fscal = _mm_and_pd(fscal,cutoff_mask);
1869 /* Calculate temporary vectorial force */
1870 tx = _mm_mul_pd(fscal,dx20);
1871 ty = _mm_mul_pd(fscal,dy20);
1872 tz = _mm_mul_pd(fscal,dz20);
1874 /* Update vectorial force */
1875 fix2 = _mm_add_pd(fix2,tx);
1876 fiy2 = _mm_add_pd(fiy2,ty);
1877 fiz2 = _mm_add_pd(fiz2,tz);
1879 fjx0 = _mm_add_pd(fjx0,tx);
1880 fjy0 = _mm_add_pd(fjy0,ty);
1881 fjz0 = _mm_add_pd(fjz0,tz);
1885 /**************************
1886 * CALCULATE INTERACTIONS *
1887 **************************/
1889 if (gmx_mm_any_lt(rsq21,rcutoff2))
1892 r21 = _mm_mul_pd(rsq21,rinv21);
1894 /* EWALD ELECTROSTATICS */
1896 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1897 ewrt = _mm_mul_pd(r21,ewtabscale);
1898 ewitab = _mm_cvttpd_epi32(ewrt);
1899 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1900 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1902 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1903 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
1905 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
1909 fscal = _mm_and_pd(fscal,cutoff_mask);
1911 /* Calculate temporary vectorial force */
1912 tx = _mm_mul_pd(fscal,dx21);
1913 ty = _mm_mul_pd(fscal,dy21);
1914 tz = _mm_mul_pd(fscal,dz21);
1916 /* Update vectorial force */
1917 fix2 = _mm_add_pd(fix2,tx);
1918 fiy2 = _mm_add_pd(fiy2,ty);
1919 fiz2 = _mm_add_pd(fiz2,tz);
1921 fjx1 = _mm_add_pd(fjx1,tx);
1922 fjy1 = _mm_add_pd(fjy1,ty);
1923 fjz1 = _mm_add_pd(fjz1,tz);
1927 /**************************
1928 * CALCULATE INTERACTIONS *
1929 **************************/
1931 if (gmx_mm_any_lt(rsq22,rcutoff2))
1934 r22 = _mm_mul_pd(rsq22,rinv22);
1936 /* EWALD ELECTROSTATICS */
1938 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1939 ewrt = _mm_mul_pd(r22,ewtabscale);
1940 ewitab = _mm_cvttpd_epi32(ewrt);
1941 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1942 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1944 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1945 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
1947 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1951 fscal = _mm_and_pd(fscal,cutoff_mask);
1953 /* Calculate temporary vectorial force */
1954 tx = _mm_mul_pd(fscal,dx22);
1955 ty = _mm_mul_pd(fscal,dy22);
1956 tz = _mm_mul_pd(fscal,dz22);
1958 /* Update vectorial force */
1959 fix2 = _mm_add_pd(fix2,tx);
1960 fiy2 = _mm_add_pd(fiy2,ty);
1961 fiz2 = _mm_add_pd(fiz2,tz);
1963 fjx2 = _mm_add_pd(fjx2,tx);
1964 fjy2 = _mm_add_pd(fjy2,ty);
1965 fjz2 = _mm_add_pd(fjz2,tz);
1969 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1971 /* Inner loop uses 351 flops */
1974 if(jidx<j_index_end)
1978 j_coord_offsetA = DIM*jnrA;
1980 /* load j atom coordinates */
1981 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1982 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1984 /* Calculate displacement vector */
1985 dx00 = _mm_sub_pd(ix0,jx0);
1986 dy00 = _mm_sub_pd(iy0,jy0);
1987 dz00 = _mm_sub_pd(iz0,jz0);
1988 dx01 = _mm_sub_pd(ix0,jx1);
1989 dy01 = _mm_sub_pd(iy0,jy1);
1990 dz01 = _mm_sub_pd(iz0,jz1);
1991 dx02 = _mm_sub_pd(ix0,jx2);
1992 dy02 = _mm_sub_pd(iy0,jy2);
1993 dz02 = _mm_sub_pd(iz0,jz2);
1994 dx10 = _mm_sub_pd(ix1,jx0);
1995 dy10 = _mm_sub_pd(iy1,jy0);
1996 dz10 = _mm_sub_pd(iz1,jz0);
1997 dx11 = _mm_sub_pd(ix1,jx1);
1998 dy11 = _mm_sub_pd(iy1,jy1);
1999 dz11 = _mm_sub_pd(iz1,jz1);
2000 dx12 = _mm_sub_pd(ix1,jx2);
2001 dy12 = _mm_sub_pd(iy1,jy2);
2002 dz12 = _mm_sub_pd(iz1,jz2);
2003 dx20 = _mm_sub_pd(ix2,jx0);
2004 dy20 = _mm_sub_pd(iy2,jy0);
2005 dz20 = _mm_sub_pd(iz2,jz0);
2006 dx21 = _mm_sub_pd(ix2,jx1);
2007 dy21 = _mm_sub_pd(iy2,jy1);
2008 dz21 = _mm_sub_pd(iz2,jz1);
2009 dx22 = _mm_sub_pd(ix2,jx2);
2010 dy22 = _mm_sub_pd(iy2,jy2);
2011 dz22 = _mm_sub_pd(iz2,jz2);
2013 /* Calculate squared distance and things based on it */
2014 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
2015 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
2016 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
2017 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
2018 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
2019 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
2020 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
2021 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
2022 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
2024 rinv00 = sse2_invsqrt_d(rsq00);
2025 rinv01 = sse2_invsqrt_d(rsq01);
2026 rinv02 = sse2_invsqrt_d(rsq02);
2027 rinv10 = sse2_invsqrt_d(rsq10);
2028 rinv11 = sse2_invsqrt_d(rsq11);
2029 rinv12 = sse2_invsqrt_d(rsq12);
2030 rinv20 = sse2_invsqrt_d(rsq20);
2031 rinv21 = sse2_invsqrt_d(rsq21);
2032 rinv22 = sse2_invsqrt_d(rsq22);
2034 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
2035 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
2036 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
2037 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
2038 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
2039 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
2040 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
2041 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
2042 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
2044 fjx0 = _mm_setzero_pd();
2045 fjy0 = _mm_setzero_pd();
2046 fjz0 = _mm_setzero_pd();
2047 fjx1 = _mm_setzero_pd();
2048 fjy1 = _mm_setzero_pd();
2049 fjz1 = _mm_setzero_pd();
2050 fjx2 = _mm_setzero_pd();
2051 fjy2 = _mm_setzero_pd();
2052 fjz2 = _mm_setzero_pd();
2054 /**************************
2055 * CALCULATE INTERACTIONS *
2056 **************************/
2058 if (gmx_mm_any_lt(rsq00,rcutoff2))
2061 r00 = _mm_mul_pd(rsq00,rinv00);
2063 /* EWALD ELECTROSTATICS */
2065 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2066 ewrt = _mm_mul_pd(r00,ewtabscale);
2067 ewitab = _mm_cvttpd_epi32(ewrt);
2068 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2069 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2070 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2071 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
2073 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
2077 fscal = _mm_and_pd(fscal,cutoff_mask);
2079 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2081 /* Calculate temporary vectorial force */
2082 tx = _mm_mul_pd(fscal,dx00);
2083 ty = _mm_mul_pd(fscal,dy00);
2084 tz = _mm_mul_pd(fscal,dz00);
2086 /* Update vectorial force */
2087 fix0 = _mm_add_pd(fix0,tx);
2088 fiy0 = _mm_add_pd(fiy0,ty);
2089 fiz0 = _mm_add_pd(fiz0,tz);
2091 fjx0 = _mm_add_pd(fjx0,tx);
2092 fjy0 = _mm_add_pd(fjy0,ty);
2093 fjz0 = _mm_add_pd(fjz0,tz);
2097 /**************************
2098 * CALCULATE INTERACTIONS *
2099 **************************/
2101 if (gmx_mm_any_lt(rsq01,rcutoff2))
2104 r01 = _mm_mul_pd(rsq01,rinv01);
2106 /* EWALD ELECTROSTATICS */
2108 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2109 ewrt = _mm_mul_pd(r01,ewtabscale);
2110 ewitab = _mm_cvttpd_epi32(ewrt);
2111 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2112 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2113 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2114 felec = _mm_mul_pd(_mm_mul_pd(qq01,rinv01),_mm_sub_pd(rinvsq01,felec));
2116 cutoff_mask = _mm_cmplt_pd(rsq01,rcutoff2);
2120 fscal = _mm_and_pd(fscal,cutoff_mask);
2122 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2124 /* Calculate temporary vectorial force */
2125 tx = _mm_mul_pd(fscal,dx01);
2126 ty = _mm_mul_pd(fscal,dy01);
2127 tz = _mm_mul_pd(fscal,dz01);
2129 /* Update vectorial force */
2130 fix0 = _mm_add_pd(fix0,tx);
2131 fiy0 = _mm_add_pd(fiy0,ty);
2132 fiz0 = _mm_add_pd(fiz0,tz);
2134 fjx1 = _mm_add_pd(fjx1,tx);
2135 fjy1 = _mm_add_pd(fjy1,ty);
2136 fjz1 = _mm_add_pd(fjz1,tz);
2140 /**************************
2141 * CALCULATE INTERACTIONS *
2142 **************************/
2144 if (gmx_mm_any_lt(rsq02,rcutoff2))
2147 r02 = _mm_mul_pd(rsq02,rinv02);
2149 /* EWALD ELECTROSTATICS */
2151 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2152 ewrt = _mm_mul_pd(r02,ewtabscale);
2153 ewitab = _mm_cvttpd_epi32(ewrt);
2154 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2155 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2156 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2157 felec = _mm_mul_pd(_mm_mul_pd(qq02,rinv02),_mm_sub_pd(rinvsq02,felec));
2159 cutoff_mask = _mm_cmplt_pd(rsq02,rcutoff2);
2163 fscal = _mm_and_pd(fscal,cutoff_mask);
2165 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2167 /* Calculate temporary vectorial force */
2168 tx = _mm_mul_pd(fscal,dx02);
2169 ty = _mm_mul_pd(fscal,dy02);
2170 tz = _mm_mul_pd(fscal,dz02);
2172 /* Update vectorial force */
2173 fix0 = _mm_add_pd(fix0,tx);
2174 fiy0 = _mm_add_pd(fiy0,ty);
2175 fiz0 = _mm_add_pd(fiz0,tz);
2177 fjx2 = _mm_add_pd(fjx2,tx);
2178 fjy2 = _mm_add_pd(fjy2,ty);
2179 fjz2 = _mm_add_pd(fjz2,tz);
2183 /**************************
2184 * CALCULATE INTERACTIONS *
2185 **************************/
2187 if (gmx_mm_any_lt(rsq10,rcutoff2))
2190 r10 = _mm_mul_pd(rsq10,rinv10);
2192 /* EWALD ELECTROSTATICS */
2194 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2195 ewrt = _mm_mul_pd(r10,ewtabscale);
2196 ewitab = _mm_cvttpd_epi32(ewrt);
2197 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2198 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2199 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2200 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
2202 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
2206 fscal = _mm_and_pd(fscal,cutoff_mask);
2208 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2210 /* Calculate temporary vectorial force */
2211 tx = _mm_mul_pd(fscal,dx10);
2212 ty = _mm_mul_pd(fscal,dy10);
2213 tz = _mm_mul_pd(fscal,dz10);
2215 /* Update vectorial force */
2216 fix1 = _mm_add_pd(fix1,tx);
2217 fiy1 = _mm_add_pd(fiy1,ty);
2218 fiz1 = _mm_add_pd(fiz1,tz);
2220 fjx0 = _mm_add_pd(fjx0,tx);
2221 fjy0 = _mm_add_pd(fjy0,ty);
2222 fjz0 = _mm_add_pd(fjz0,tz);
2226 /**************************
2227 * CALCULATE INTERACTIONS *
2228 **************************/
2230 if (gmx_mm_any_lt(rsq11,rcutoff2))
2233 r11 = _mm_mul_pd(rsq11,rinv11);
2235 /* EWALD ELECTROSTATICS */
2237 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2238 ewrt = _mm_mul_pd(r11,ewtabscale);
2239 ewitab = _mm_cvttpd_epi32(ewrt);
2240 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2241 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2242 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2243 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
2245 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
2249 fscal = _mm_and_pd(fscal,cutoff_mask);
2251 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2253 /* Calculate temporary vectorial force */
2254 tx = _mm_mul_pd(fscal,dx11);
2255 ty = _mm_mul_pd(fscal,dy11);
2256 tz = _mm_mul_pd(fscal,dz11);
2258 /* Update vectorial force */
2259 fix1 = _mm_add_pd(fix1,tx);
2260 fiy1 = _mm_add_pd(fiy1,ty);
2261 fiz1 = _mm_add_pd(fiz1,tz);
2263 fjx1 = _mm_add_pd(fjx1,tx);
2264 fjy1 = _mm_add_pd(fjy1,ty);
2265 fjz1 = _mm_add_pd(fjz1,tz);
2269 /**************************
2270 * CALCULATE INTERACTIONS *
2271 **************************/
2273 if (gmx_mm_any_lt(rsq12,rcutoff2))
2276 r12 = _mm_mul_pd(rsq12,rinv12);
2278 /* EWALD ELECTROSTATICS */
2280 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2281 ewrt = _mm_mul_pd(r12,ewtabscale);
2282 ewitab = _mm_cvttpd_epi32(ewrt);
2283 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2284 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2285 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2286 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
2288 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
2292 fscal = _mm_and_pd(fscal,cutoff_mask);
2294 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2296 /* Calculate temporary vectorial force */
2297 tx = _mm_mul_pd(fscal,dx12);
2298 ty = _mm_mul_pd(fscal,dy12);
2299 tz = _mm_mul_pd(fscal,dz12);
2301 /* Update vectorial force */
2302 fix1 = _mm_add_pd(fix1,tx);
2303 fiy1 = _mm_add_pd(fiy1,ty);
2304 fiz1 = _mm_add_pd(fiz1,tz);
2306 fjx2 = _mm_add_pd(fjx2,tx);
2307 fjy2 = _mm_add_pd(fjy2,ty);
2308 fjz2 = _mm_add_pd(fjz2,tz);
2312 /**************************
2313 * CALCULATE INTERACTIONS *
2314 **************************/
2316 if (gmx_mm_any_lt(rsq20,rcutoff2))
2319 r20 = _mm_mul_pd(rsq20,rinv20);
2321 /* EWALD ELECTROSTATICS */
2323 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2324 ewrt = _mm_mul_pd(r20,ewtabscale);
2325 ewitab = _mm_cvttpd_epi32(ewrt);
2326 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2327 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2328 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2329 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
2331 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
2335 fscal = _mm_and_pd(fscal,cutoff_mask);
2337 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2339 /* Calculate temporary vectorial force */
2340 tx = _mm_mul_pd(fscal,dx20);
2341 ty = _mm_mul_pd(fscal,dy20);
2342 tz = _mm_mul_pd(fscal,dz20);
2344 /* Update vectorial force */
2345 fix2 = _mm_add_pd(fix2,tx);
2346 fiy2 = _mm_add_pd(fiy2,ty);
2347 fiz2 = _mm_add_pd(fiz2,tz);
2349 fjx0 = _mm_add_pd(fjx0,tx);
2350 fjy0 = _mm_add_pd(fjy0,ty);
2351 fjz0 = _mm_add_pd(fjz0,tz);
2355 /**************************
2356 * CALCULATE INTERACTIONS *
2357 **************************/
2359 if (gmx_mm_any_lt(rsq21,rcutoff2))
2362 r21 = _mm_mul_pd(rsq21,rinv21);
2364 /* EWALD ELECTROSTATICS */
2366 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2367 ewrt = _mm_mul_pd(r21,ewtabscale);
2368 ewitab = _mm_cvttpd_epi32(ewrt);
2369 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2370 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2371 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2372 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
2374 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
2378 fscal = _mm_and_pd(fscal,cutoff_mask);
2380 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2382 /* Calculate temporary vectorial force */
2383 tx = _mm_mul_pd(fscal,dx21);
2384 ty = _mm_mul_pd(fscal,dy21);
2385 tz = _mm_mul_pd(fscal,dz21);
2387 /* Update vectorial force */
2388 fix2 = _mm_add_pd(fix2,tx);
2389 fiy2 = _mm_add_pd(fiy2,ty);
2390 fiz2 = _mm_add_pd(fiz2,tz);
2392 fjx1 = _mm_add_pd(fjx1,tx);
2393 fjy1 = _mm_add_pd(fjy1,ty);
2394 fjz1 = _mm_add_pd(fjz1,tz);
2398 /**************************
2399 * CALCULATE INTERACTIONS *
2400 **************************/
2402 if (gmx_mm_any_lt(rsq22,rcutoff2))
2405 r22 = _mm_mul_pd(rsq22,rinv22);
2407 /* EWALD ELECTROSTATICS */
2409 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2410 ewrt = _mm_mul_pd(r22,ewtabscale);
2411 ewitab = _mm_cvttpd_epi32(ewrt);
2412 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2413 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2414 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2415 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
2417 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
2421 fscal = _mm_and_pd(fscal,cutoff_mask);
2423 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2425 /* Calculate temporary vectorial force */
2426 tx = _mm_mul_pd(fscal,dx22);
2427 ty = _mm_mul_pd(fscal,dy22);
2428 tz = _mm_mul_pd(fscal,dz22);
2430 /* Update vectorial force */
2431 fix2 = _mm_add_pd(fix2,tx);
2432 fiy2 = _mm_add_pd(fiy2,ty);
2433 fiz2 = _mm_add_pd(fiz2,tz);
2435 fjx2 = _mm_add_pd(fjx2,tx);
2436 fjy2 = _mm_add_pd(fjy2,ty);
2437 fjz2 = _mm_add_pd(fjz2,tz);
2441 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2443 /* Inner loop uses 351 flops */
2446 /* End of innermost loop */
2448 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2449 f+i_coord_offset,fshift+i_shift_offset);
2451 /* Increment number of inner iterations */
2452 inneriter += j_index_end - j_index_start;
2454 /* Outer loop uses 18 flops */
2457 /* Increment number of outer iterations */
2460 /* Update outer/inner flops */
2462 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_F,outeriter*18 + inneriter*351);