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36 * Note: this file was generated by the GROMACS sse4_1_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
49 #include "gmx_math_x86_sse4_1_double.h"
50 #include "kernelutil_x86_sse4_1_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJSh_GeomW4W4_VF_sse4_1_double
54 * Electrostatics interaction: Ewald
55 * VdW interaction: LennardJones
56 * Geometry: Water4-Water4
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecEwSh_VdwLJSh_GeomW4W4_VF_sse4_1_double
61 (t_nblist * gmx_restrict nlist,
62 rvec * gmx_restrict xx,
63 rvec * gmx_restrict ff,
64 t_forcerec * gmx_restrict fr,
65 t_mdatoms * gmx_restrict mdatoms,
66 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
67 t_nrnb * gmx_restrict nrnb)
69 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
70 * just 0 for non-waters.
71 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
72 * jnr indices corresponding to data put in the four positions in the SIMD register.
74 int i_shift_offset,i_coord_offset,outeriter,inneriter;
75 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
77 int j_coord_offsetA,j_coord_offsetB;
78 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
80 real *shiftvec,*fshift,*x,*f;
81 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
83 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
85 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
87 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
89 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
90 int vdwjidx0A,vdwjidx0B;
91 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
92 int vdwjidx1A,vdwjidx1B;
93 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
94 int vdwjidx2A,vdwjidx2B;
95 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
96 int vdwjidx3A,vdwjidx3B;
97 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
98 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
99 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
100 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
101 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
102 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
103 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
104 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
105 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
106 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
107 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
108 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
111 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
114 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
115 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
117 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
119 __m128d dummy_mask,cutoff_mask;
120 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
121 __m128d one = _mm_set1_pd(1.0);
122 __m128d two = _mm_set1_pd(2.0);
128 jindex = nlist->jindex;
130 shiftidx = nlist->shift;
132 shiftvec = fr->shift_vec[0];
133 fshift = fr->fshift[0];
134 facel = _mm_set1_pd(fr->epsfac);
135 charge = mdatoms->chargeA;
136 nvdwtype = fr->ntype;
138 vdwtype = mdatoms->typeA;
140 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
141 ewtab = fr->ic->tabq_coul_FDV0;
142 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
143 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
145 /* Setup water-specific parameters */
146 inr = nlist->iinr[0];
147 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
148 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
149 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
150 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
152 jq1 = _mm_set1_pd(charge[inr+1]);
153 jq2 = _mm_set1_pd(charge[inr+2]);
154 jq3 = _mm_set1_pd(charge[inr+3]);
155 vdwjidx0A = 2*vdwtype[inr+0];
156 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
157 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
158 qq11 = _mm_mul_pd(iq1,jq1);
159 qq12 = _mm_mul_pd(iq1,jq2);
160 qq13 = _mm_mul_pd(iq1,jq3);
161 qq21 = _mm_mul_pd(iq2,jq1);
162 qq22 = _mm_mul_pd(iq2,jq2);
163 qq23 = _mm_mul_pd(iq2,jq3);
164 qq31 = _mm_mul_pd(iq3,jq1);
165 qq32 = _mm_mul_pd(iq3,jq2);
166 qq33 = _mm_mul_pd(iq3,jq3);
168 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
169 rcutoff_scalar = fr->rcoulomb;
170 rcutoff = _mm_set1_pd(rcutoff_scalar);
171 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
173 sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
174 rvdw = _mm_set1_pd(fr->rvdw);
176 /* Avoid stupid compiler warnings */
184 /* Start outer loop over neighborlists */
185 for(iidx=0; iidx<nri; iidx++)
187 /* Load shift vector for this list */
188 i_shift_offset = DIM*shiftidx[iidx];
190 /* Load limits for loop over neighbors */
191 j_index_start = jindex[iidx];
192 j_index_end = jindex[iidx+1];
194 /* Get outer coordinate index */
196 i_coord_offset = DIM*inr;
198 /* Load i particle coords and add shift vector */
199 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
200 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
202 fix0 = _mm_setzero_pd();
203 fiy0 = _mm_setzero_pd();
204 fiz0 = _mm_setzero_pd();
205 fix1 = _mm_setzero_pd();
206 fiy1 = _mm_setzero_pd();
207 fiz1 = _mm_setzero_pd();
208 fix2 = _mm_setzero_pd();
209 fiy2 = _mm_setzero_pd();
210 fiz2 = _mm_setzero_pd();
211 fix3 = _mm_setzero_pd();
212 fiy3 = _mm_setzero_pd();
213 fiz3 = _mm_setzero_pd();
215 /* Reset potential sums */
216 velecsum = _mm_setzero_pd();
217 vvdwsum = _mm_setzero_pd();
219 /* Start inner kernel loop */
220 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
223 /* Get j neighbor index, and coordinate index */
226 j_coord_offsetA = DIM*jnrA;
227 j_coord_offsetB = DIM*jnrB;
229 /* load j atom coordinates */
230 gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
231 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
232 &jy2,&jz2,&jx3,&jy3,&jz3);
234 /* Calculate displacement vector */
235 dx00 = _mm_sub_pd(ix0,jx0);
236 dy00 = _mm_sub_pd(iy0,jy0);
237 dz00 = _mm_sub_pd(iz0,jz0);
238 dx11 = _mm_sub_pd(ix1,jx1);
239 dy11 = _mm_sub_pd(iy1,jy1);
240 dz11 = _mm_sub_pd(iz1,jz1);
241 dx12 = _mm_sub_pd(ix1,jx2);
242 dy12 = _mm_sub_pd(iy1,jy2);
243 dz12 = _mm_sub_pd(iz1,jz2);
244 dx13 = _mm_sub_pd(ix1,jx3);
245 dy13 = _mm_sub_pd(iy1,jy3);
246 dz13 = _mm_sub_pd(iz1,jz3);
247 dx21 = _mm_sub_pd(ix2,jx1);
248 dy21 = _mm_sub_pd(iy2,jy1);
249 dz21 = _mm_sub_pd(iz2,jz1);
250 dx22 = _mm_sub_pd(ix2,jx2);
251 dy22 = _mm_sub_pd(iy2,jy2);
252 dz22 = _mm_sub_pd(iz2,jz2);
253 dx23 = _mm_sub_pd(ix2,jx3);
254 dy23 = _mm_sub_pd(iy2,jy3);
255 dz23 = _mm_sub_pd(iz2,jz3);
256 dx31 = _mm_sub_pd(ix3,jx1);
257 dy31 = _mm_sub_pd(iy3,jy1);
258 dz31 = _mm_sub_pd(iz3,jz1);
259 dx32 = _mm_sub_pd(ix3,jx2);
260 dy32 = _mm_sub_pd(iy3,jy2);
261 dz32 = _mm_sub_pd(iz3,jz2);
262 dx33 = _mm_sub_pd(ix3,jx3);
263 dy33 = _mm_sub_pd(iy3,jy3);
264 dz33 = _mm_sub_pd(iz3,jz3);
266 /* Calculate squared distance and things based on it */
267 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
268 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
269 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
270 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
271 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
272 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
273 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
274 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
275 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
276 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
278 rinv11 = gmx_mm_invsqrt_pd(rsq11);
279 rinv12 = gmx_mm_invsqrt_pd(rsq12);
280 rinv13 = gmx_mm_invsqrt_pd(rsq13);
281 rinv21 = gmx_mm_invsqrt_pd(rsq21);
282 rinv22 = gmx_mm_invsqrt_pd(rsq22);
283 rinv23 = gmx_mm_invsqrt_pd(rsq23);
284 rinv31 = gmx_mm_invsqrt_pd(rsq31);
285 rinv32 = gmx_mm_invsqrt_pd(rsq32);
286 rinv33 = gmx_mm_invsqrt_pd(rsq33);
288 rinvsq00 = gmx_mm_inv_pd(rsq00);
289 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
290 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
291 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
292 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
293 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
294 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
295 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
296 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
297 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
299 fjx0 = _mm_setzero_pd();
300 fjy0 = _mm_setzero_pd();
301 fjz0 = _mm_setzero_pd();
302 fjx1 = _mm_setzero_pd();
303 fjy1 = _mm_setzero_pd();
304 fjz1 = _mm_setzero_pd();
305 fjx2 = _mm_setzero_pd();
306 fjy2 = _mm_setzero_pd();
307 fjz2 = _mm_setzero_pd();
308 fjx3 = _mm_setzero_pd();
309 fjy3 = _mm_setzero_pd();
310 fjz3 = _mm_setzero_pd();
312 /**************************
313 * CALCULATE INTERACTIONS *
314 **************************/
316 if (gmx_mm_any_lt(rsq00,rcutoff2))
319 /* LENNARD-JONES DISPERSION/REPULSION */
321 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
322 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
323 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
324 vvdw = _mm_sub_pd(_mm_mul_pd( _mm_sub_pd(vvdw12 , _mm_mul_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
325 _mm_mul_pd( _mm_sub_pd(vvdw6,_mm_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
326 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
328 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
330 /* Update potential sum for this i atom from the interaction with this j atom. */
331 vvdw = _mm_and_pd(vvdw,cutoff_mask);
332 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
336 fscal = _mm_and_pd(fscal,cutoff_mask);
338 /* Calculate temporary vectorial force */
339 tx = _mm_mul_pd(fscal,dx00);
340 ty = _mm_mul_pd(fscal,dy00);
341 tz = _mm_mul_pd(fscal,dz00);
343 /* Update vectorial force */
344 fix0 = _mm_add_pd(fix0,tx);
345 fiy0 = _mm_add_pd(fiy0,ty);
346 fiz0 = _mm_add_pd(fiz0,tz);
348 fjx0 = _mm_add_pd(fjx0,tx);
349 fjy0 = _mm_add_pd(fjy0,ty);
350 fjz0 = _mm_add_pd(fjz0,tz);
354 /**************************
355 * CALCULATE INTERACTIONS *
356 **************************/
358 if (gmx_mm_any_lt(rsq11,rcutoff2))
361 r11 = _mm_mul_pd(rsq11,rinv11);
363 /* EWALD ELECTROSTATICS */
365 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
366 ewrt = _mm_mul_pd(r11,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(qq11,_mm_sub_pd(_mm_sub_pd(rinv11,sh_ewald),velec));
379 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
381 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
383 /* Update potential sum for this i atom from the interaction with this j atom. */
384 velec = _mm_and_pd(velec,cutoff_mask);
385 velecsum = _mm_add_pd(velecsum,velec);
389 fscal = _mm_and_pd(fscal,cutoff_mask);
391 /* Calculate temporary vectorial force */
392 tx = _mm_mul_pd(fscal,dx11);
393 ty = _mm_mul_pd(fscal,dy11);
394 tz = _mm_mul_pd(fscal,dz11);
396 /* Update vectorial force */
397 fix1 = _mm_add_pd(fix1,tx);
398 fiy1 = _mm_add_pd(fiy1,ty);
399 fiz1 = _mm_add_pd(fiz1,tz);
401 fjx1 = _mm_add_pd(fjx1,tx);
402 fjy1 = _mm_add_pd(fjy1,ty);
403 fjz1 = _mm_add_pd(fjz1,tz);
407 /**************************
408 * CALCULATE INTERACTIONS *
409 **************************/
411 if (gmx_mm_any_lt(rsq12,rcutoff2))
414 r12 = _mm_mul_pd(rsq12,rinv12);
416 /* EWALD ELECTROSTATICS */
418 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
419 ewrt = _mm_mul_pd(r12,ewtabscale);
420 ewitab = _mm_cvttpd_epi32(ewrt);
421 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
422 ewitab = _mm_slli_epi32(ewitab,2);
423 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
424 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
425 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
426 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
427 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
428 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
429 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
430 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
431 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_sub_pd(rinv12,sh_ewald),velec));
432 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
434 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
436 /* Update potential sum for this i atom from the interaction with this j atom. */
437 velec = _mm_and_pd(velec,cutoff_mask);
438 velecsum = _mm_add_pd(velecsum,velec);
442 fscal = _mm_and_pd(fscal,cutoff_mask);
444 /* Calculate temporary vectorial force */
445 tx = _mm_mul_pd(fscal,dx12);
446 ty = _mm_mul_pd(fscal,dy12);
447 tz = _mm_mul_pd(fscal,dz12);
449 /* Update vectorial force */
450 fix1 = _mm_add_pd(fix1,tx);
451 fiy1 = _mm_add_pd(fiy1,ty);
452 fiz1 = _mm_add_pd(fiz1,tz);
454 fjx2 = _mm_add_pd(fjx2,tx);
455 fjy2 = _mm_add_pd(fjy2,ty);
456 fjz2 = _mm_add_pd(fjz2,tz);
460 /**************************
461 * CALCULATE INTERACTIONS *
462 **************************/
464 if (gmx_mm_any_lt(rsq13,rcutoff2))
467 r13 = _mm_mul_pd(rsq13,rinv13);
469 /* EWALD ELECTROSTATICS */
471 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
472 ewrt = _mm_mul_pd(r13,ewtabscale);
473 ewitab = _mm_cvttpd_epi32(ewrt);
474 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
475 ewitab = _mm_slli_epi32(ewitab,2);
476 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
477 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
478 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
479 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
480 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
481 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
482 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
483 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
484 velec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_sub_pd(rinv13,sh_ewald),velec));
485 felec = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
487 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
489 /* Update potential sum for this i atom from the interaction with this j atom. */
490 velec = _mm_and_pd(velec,cutoff_mask);
491 velecsum = _mm_add_pd(velecsum,velec);
495 fscal = _mm_and_pd(fscal,cutoff_mask);
497 /* Calculate temporary vectorial force */
498 tx = _mm_mul_pd(fscal,dx13);
499 ty = _mm_mul_pd(fscal,dy13);
500 tz = _mm_mul_pd(fscal,dz13);
502 /* Update vectorial force */
503 fix1 = _mm_add_pd(fix1,tx);
504 fiy1 = _mm_add_pd(fiy1,ty);
505 fiz1 = _mm_add_pd(fiz1,tz);
507 fjx3 = _mm_add_pd(fjx3,tx);
508 fjy3 = _mm_add_pd(fjy3,ty);
509 fjz3 = _mm_add_pd(fjz3,tz);
513 /**************************
514 * CALCULATE INTERACTIONS *
515 **************************/
517 if (gmx_mm_any_lt(rsq21,rcutoff2))
520 r21 = _mm_mul_pd(rsq21,rinv21);
522 /* EWALD ELECTROSTATICS */
524 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
525 ewrt = _mm_mul_pd(r21,ewtabscale);
526 ewitab = _mm_cvttpd_epi32(ewrt);
527 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
528 ewitab = _mm_slli_epi32(ewitab,2);
529 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
530 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
531 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
532 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
533 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
534 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
535 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
536 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
537 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_sub_pd(rinv21,sh_ewald),velec));
538 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
540 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
542 /* Update potential sum for this i atom from the interaction with this j atom. */
543 velec = _mm_and_pd(velec,cutoff_mask);
544 velecsum = _mm_add_pd(velecsum,velec);
548 fscal = _mm_and_pd(fscal,cutoff_mask);
550 /* Calculate temporary vectorial force */
551 tx = _mm_mul_pd(fscal,dx21);
552 ty = _mm_mul_pd(fscal,dy21);
553 tz = _mm_mul_pd(fscal,dz21);
555 /* Update vectorial force */
556 fix2 = _mm_add_pd(fix2,tx);
557 fiy2 = _mm_add_pd(fiy2,ty);
558 fiz2 = _mm_add_pd(fiz2,tz);
560 fjx1 = _mm_add_pd(fjx1,tx);
561 fjy1 = _mm_add_pd(fjy1,ty);
562 fjz1 = _mm_add_pd(fjz1,tz);
566 /**************************
567 * CALCULATE INTERACTIONS *
568 **************************/
570 if (gmx_mm_any_lt(rsq22,rcutoff2))
573 r22 = _mm_mul_pd(rsq22,rinv22);
575 /* EWALD ELECTROSTATICS */
577 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
578 ewrt = _mm_mul_pd(r22,ewtabscale);
579 ewitab = _mm_cvttpd_epi32(ewrt);
580 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
581 ewitab = _mm_slli_epi32(ewitab,2);
582 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
583 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
584 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
585 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
586 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
587 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
588 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
589 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
590 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_sub_pd(rinv22,sh_ewald),velec));
591 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
593 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
595 /* Update potential sum for this i atom from the interaction with this j atom. */
596 velec = _mm_and_pd(velec,cutoff_mask);
597 velecsum = _mm_add_pd(velecsum,velec);
601 fscal = _mm_and_pd(fscal,cutoff_mask);
603 /* Calculate temporary vectorial force */
604 tx = _mm_mul_pd(fscal,dx22);
605 ty = _mm_mul_pd(fscal,dy22);
606 tz = _mm_mul_pd(fscal,dz22);
608 /* Update vectorial force */
609 fix2 = _mm_add_pd(fix2,tx);
610 fiy2 = _mm_add_pd(fiy2,ty);
611 fiz2 = _mm_add_pd(fiz2,tz);
613 fjx2 = _mm_add_pd(fjx2,tx);
614 fjy2 = _mm_add_pd(fjy2,ty);
615 fjz2 = _mm_add_pd(fjz2,tz);
619 /**************************
620 * CALCULATE INTERACTIONS *
621 **************************/
623 if (gmx_mm_any_lt(rsq23,rcutoff2))
626 r23 = _mm_mul_pd(rsq23,rinv23);
628 /* EWALD ELECTROSTATICS */
630 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
631 ewrt = _mm_mul_pd(r23,ewtabscale);
632 ewitab = _mm_cvttpd_epi32(ewrt);
633 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
634 ewitab = _mm_slli_epi32(ewitab,2);
635 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
636 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
637 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
638 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
639 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
640 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
641 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
642 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
643 velec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_sub_pd(rinv23,sh_ewald),velec));
644 felec = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
646 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
648 /* Update potential sum for this i atom from the interaction with this j atom. */
649 velec = _mm_and_pd(velec,cutoff_mask);
650 velecsum = _mm_add_pd(velecsum,velec);
654 fscal = _mm_and_pd(fscal,cutoff_mask);
656 /* Calculate temporary vectorial force */
657 tx = _mm_mul_pd(fscal,dx23);
658 ty = _mm_mul_pd(fscal,dy23);
659 tz = _mm_mul_pd(fscal,dz23);
661 /* Update vectorial force */
662 fix2 = _mm_add_pd(fix2,tx);
663 fiy2 = _mm_add_pd(fiy2,ty);
664 fiz2 = _mm_add_pd(fiz2,tz);
666 fjx3 = _mm_add_pd(fjx3,tx);
667 fjy3 = _mm_add_pd(fjy3,ty);
668 fjz3 = _mm_add_pd(fjz3,tz);
672 /**************************
673 * CALCULATE INTERACTIONS *
674 **************************/
676 if (gmx_mm_any_lt(rsq31,rcutoff2))
679 r31 = _mm_mul_pd(rsq31,rinv31);
681 /* EWALD ELECTROSTATICS */
683 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
684 ewrt = _mm_mul_pd(r31,ewtabscale);
685 ewitab = _mm_cvttpd_epi32(ewrt);
686 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
687 ewitab = _mm_slli_epi32(ewitab,2);
688 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
689 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
690 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
691 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
692 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
693 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
694 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
695 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
696 velec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_sub_pd(rinv31,sh_ewald),velec));
697 felec = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
699 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
701 /* Update potential sum for this i atom from the interaction with this j atom. */
702 velec = _mm_and_pd(velec,cutoff_mask);
703 velecsum = _mm_add_pd(velecsum,velec);
707 fscal = _mm_and_pd(fscal,cutoff_mask);
709 /* Calculate temporary vectorial force */
710 tx = _mm_mul_pd(fscal,dx31);
711 ty = _mm_mul_pd(fscal,dy31);
712 tz = _mm_mul_pd(fscal,dz31);
714 /* Update vectorial force */
715 fix3 = _mm_add_pd(fix3,tx);
716 fiy3 = _mm_add_pd(fiy3,ty);
717 fiz3 = _mm_add_pd(fiz3,tz);
719 fjx1 = _mm_add_pd(fjx1,tx);
720 fjy1 = _mm_add_pd(fjy1,ty);
721 fjz1 = _mm_add_pd(fjz1,tz);
725 /**************************
726 * CALCULATE INTERACTIONS *
727 **************************/
729 if (gmx_mm_any_lt(rsq32,rcutoff2))
732 r32 = _mm_mul_pd(rsq32,rinv32);
734 /* EWALD ELECTROSTATICS */
736 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
737 ewrt = _mm_mul_pd(r32,ewtabscale);
738 ewitab = _mm_cvttpd_epi32(ewrt);
739 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
740 ewitab = _mm_slli_epi32(ewitab,2);
741 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
742 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
743 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
744 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
745 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
746 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
747 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
748 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
749 velec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_sub_pd(rinv32,sh_ewald),velec));
750 felec = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
752 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
754 /* Update potential sum for this i atom from the interaction with this j atom. */
755 velec = _mm_and_pd(velec,cutoff_mask);
756 velecsum = _mm_add_pd(velecsum,velec);
760 fscal = _mm_and_pd(fscal,cutoff_mask);
762 /* Calculate temporary vectorial force */
763 tx = _mm_mul_pd(fscal,dx32);
764 ty = _mm_mul_pd(fscal,dy32);
765 tz = _mm_mul_pd(fscal,dz32);
767 /* Update vectorial force */
768 fix3 = _mm_add_pd(fix3,tx);
769 fiy3 = _mm_add_pd(fiy3,ty);
770 fiz3 = _mm_add_pd(fiz3,tz);
772 fjx2 = _mm_add_pd(fjx2,tx);
773 fjy2 = _mm_add_pd(fjy2,ty);
774 fjz2 = _mm_add_pd(fjz2,tz);
778 /**************************
779 * CALCULATE INTERACTIONS *
780 **************************/
782 if (gmx_mm_any_lt(rsq33,rcutoff2))
785 r33 = _mm_mul_pd(rsq33,rinv33);
787 /* EWALD ELECTROSTATICS */
789 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
790 ewrt = _mm_mul_pd(r33,ewtabscale);
791 ewitab = _mm_cvttpd_epi32(ewrt);
792 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
793 ewitab = _mm_slli_epi32(ewitab,2);
794 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
795 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
796 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
797 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
798 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
799 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
800 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
801 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
802 velec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_sub_pd(rinv33,sh_ewald),velec));
803 felec = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
805 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
807 /* Update potential sum for this i atom from the interaction with this j atom. */
808 velec = _mm_and_pd(velec,cutoff_mask);
809 velecsum = _mm_add_pd(velecsum,velec);
813 fscal = _mm_and_pd(fscal,cutoff_mask);
815 /* Calculate temporary vectorial force */
816 tx = _mm_mul_pd(fscal,dx33);
817 ty = _mm_mul_pd(fscal,dy33);
818 tz = _mm_mul_pd(fscal,dz33);
820 /* Update vectorial force */
821 fix3 = _mm_add_pd(fix3,tx);
822 fiy3 = _mm_add_pd(fiy3,ty);
823 fiz3 = _mm_add_pd(fiz3,tz);
825 fjx3 = _mm_add_pd(fjx3,tx);
826 fjy3 = _mm_add_pd(fjy3,ty);
827 fjz3 = _mm_add_pd(fjz3,tz);
831 gmx_mm_decrement_4rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
833 /* Inner loop uses 458 flops */
840 j_coord_offsetA = DIM*jnrA;
842 /* load j atom coordinates */
843 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
844 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
845 &jy2,&jz2,&jx3,&jy3,&jz3);
847 /* Calculate displacement vector */
848 dx00 = _mm_sub_pd(ix0,jx0);
849 dy00 = _mm_sub_pd(iy0,jy0);
850 dz00 = _mm_sub_pd(iz0,jz0);
851 dx11 = _mm_sub_pd(ix1,jx1);
852 dy11 = _mm_sub_pd(iy1,jy1);
853 dz11 = _mm_sub_pd(iz1,jz1);
854 dx12 = _mm_sub_pd(ix1,jx2);
855 dy12 = _mm_sub_pd(iy1,jy2);
856 dz12 = _mm_sub_pd(iz1,jz2);
857 dx13 = _mm_sub_pd(ix1,jx3);
858 dy13 = _mm_sub_pd(iy1,jy3);
859 dz13 = _mm_sub_pd(iz1,jz3);
860 dx21 = _mm_sub_pd(ix2,jx1);
861 dy21 = _mm_sub_pd(iy2,jy1);
862 dz21 = _mm_sub_pd(iz2,jz1);
863 dx22 = _mm_sub_pd(ix2,jx2);
864 dy22 = _mm_sub_pd(iy2,jy2);
865 dz22 = _mm_sub_pd(iz2,jz2);
866 dx23 = _mm_sub_pd(ix2,jx3);
867 dy23 = _mm_sub_pd(iy2,jy3);
868 dz23 = _mm_sub_pd(iz2,jz3);
869 dx31 = _mm_sub_pd(ix3,jx1);
870 dy31 = _mm_sub_pd(iy3,jy1);
871 dz31 = _mm_sub_pd(iz3,jz1);
872 dx32 = _mm_sub_pd(ix3,jx2);
873 dy32 = _mm_sub_pd(iy3,jy2);
874 dz32 = _mm_sub_pd(iz3,jz2);
875 dx33 = _mm_sub_pd(ix3,jx3);
876 dy33 = _mm_sub_pd(iy3,jy3);
877 dz33 = _mm_sub_pd(iz3,jz3);
879 /* Calculate squared distance and things based on it */
880 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
881 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
882 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
883 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
884 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
885 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
886 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
887 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
888 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
889 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
891 rinv11 = gmx_mm_invsqrt_pd(rsq11);
892 rinv12 = gmx_mm_invsqrt_pd(rsq12);
893 rinv13 = gmx_mm_invsqrt_pd(rsq13);
894 rinv21 = gmx_mm_invsqrt_pd(rsq21);
895 rinv22 = gmx_mm_invsqrt_pd(rsq22);
896 rinv23 = gmx_mm_invsqrt_pd(rsq23);
897 rinv31 = gmx_mm_invsqrt_pd(rsq31);
898 rinv32 = gmx_mm_invsqrt_pd(rsq32);
899 rinv33 = gmx_mm_invsqrt_pd(rsq33);
901 rinvsq00 = gmx_mm_inv_pd(rsq00);
902 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
903 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
904 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
905 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
906 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
907 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
908 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
909 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
910 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
912 fjx0 = _mm_setzero_pd();
913 fjy0 = _mm_setzero_pd();
914 fjz0 = _mm_setzero_pd();
915 fjx1 = _mm_setzero_pd();
916 fjy1 = _mm_setzero_pd();
917 fjz1 = _mm_setzero_pd();
918 fjx2 = _mm_setzero_pd();
919 fjy2 = _mm_setzero_pd();
920 fjz2 = _mm_setzero_pd();
921 fjx3 = _mm_setzero_pd();
922 fjy3 = _mm_setzero_pd();
923 fjz3 = _mm_setzero_pd();
925 /**************************
926 * CALCULATE INTERACTIONS *
927 **************************/
929 if (gmx_mm_any_lt(rsq00,rcutoff2))
932 /* LENNARD-JONES DISPERSION/REPULSION */
934 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
935 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
936 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
937 vvdw = _mm_sub_pd(_mm_mul_pd( _mm_sub_pd(vvdw12 , _mm_mul_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
938 _mm_mul_pd( _mm_sub_pd(vvdw6,_mm_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
939 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
941 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
943 /* Update potential sum for this i atom from the interaction with this j atom. */
944 vvdw = _mm_and_pd(vvdw,cutoff_mask);
945 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
946 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
950 fscal = _mm_and_pd(fscal,cutoff_mask);
952 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
954 /* Calculate temporary vectorial force */
955 tx = _mm_mul_pd(fscal,dx00);
956 ty = _mm_mul_pd(fscal,dy00);
957 tz = _mm_mul_pd(fscal,dz00);
959 /* Update vectorial force */
960 fix0 = _mm_add_pd(fix0,tx);
961 fiy0 = _mm_add_pd(fiy0,ty);
962 fiz0 = _mm_add_pd(fiz0,tz);
964 fjx0 = _mm_add_pd(fjx0,tx);
965 fjy0 = _mm_add_pd(fjy0,ty);
966 fjz0 = _mm_add_pd(fjz0,tz);
970 /**************************
971 * CALCULATE INTERACTIONS *
972 **************************/
974 if (gmx_mm_any_lt(rsq11,rcutoff2))
977 r11 = _mm_mul_pd(rsq11,rinv11);
979 /* EWALD ELECTROSTATICS */
981 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
982 ewrt = _mm_mul_pd(r11,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(qq11,_mm_sub_pd(_mm_sub_pd(rinv11,sh_ewald),velec));
995 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
997 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
999 /* Update potential sum for this i atom from the interaction with this j atom. */
1000 velec = _mm_and_pd(velec,cutoff_mask);
1001 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1002 velecsum = _mm_add_pd(velecsum,velec);
1006 fscal = _mm_and_pd(fscal,cutoff_mask);
1008 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1010 /* Calculate temporary vectorial force */
1011 tx = _mm_mul_pd(fscal,dx11);
1012 ty = _mm_mul_pd(fscal,dy11);
1013 tz = _mm_mul_pd(fscal,dz11);
1015 /* Update vectorial force */
1016 fix1 = _mm_add_pd(fix1,tx);
1017 fiy1 = _mm_add_pd(fiy1,ty);
1018 fiz1 = _mm_add_pd(fiz1,tz);
1020 fjx1 = _mm_add_pd(fjx1,tx);
1021 fjy1 = _mm_add_pd(fjy1,ty);
1022 fjz1 = _mm_add_pd(fjz1,tz);
1026 /**************************
1027 * CALCULATE INTERACTIONS *
1028 **************************/
1030 if (gmx_mm_any_lt(rsq12,rcutoff2))
1033 r12 = _mm_mul_pd(rsq12,rinv12);
1035 /* EWALD ELECTROSTATICS */
1037 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1038 ewrt = _mm_mul_pd(r12,ewtabscale);
1039 ewitab = _mm_cvttpd_epi32(ewrt);
1040 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1041 ewitab = _mm_slli_epi32(ewitab,2);
1042 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1043 ewtabD = _mm_setzero_pd();
1044 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1045 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1046 ewtabFn = _mm_setzero_pd();
1047 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1048 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1049 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1050 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_sub_pd(rinv12,sh_ewald),velec));
1051 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
1053 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
1055 /* Update potential sum for this i atom from the interaction with this j atom. */
1056 velec = _mm_and_pd(velec,cutoff_mask);
1057 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1058 velecsum = _mm_add_pd(velecsum,velec);
1062 fscal = _mm_and_pd(fscal,cutoff_mask);
1064 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1066 /* Calculate temporary vectorial force */
1067 tx = _mm_mul_pd(fscal,dx12);
1068 ty = _mm_mul_pd(fscal,dy12);
1069 tz = _mm_mul_pd(fscal,dz12);
1071 /* Update vectorial force */
1072 fix1 = _mm_add_pd(fix1,tx);
1073 fiy1 = _mm_add_pd(fiy1,ty);
1074 fiz1 = _mm_add_pd(fiz1,tz);
1076 fjx2 = _mm_add_pd(fjx2,tx);
1077 fjy2 = _mm_add_pd(fjy2,ty);
1078 fjz2 = _mm_add_pd(fjz2,tz);
1082 /**************************
1083 * CALCULATE INTERACTIONS *
1084 **************************/
1086 if (gmx_mm_any_lt(rsq13,rcutoff2))
1089 r13 = _mm_mul_pd(rsq13,rinv13);
1091 /* EWALD ELECTROSTATICS */
1093 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1094 ewrt = _mm_mul_pd(r13,ewtabscale);
1095 ewitab = _mm_cvttpd_epi32(ewrt);
1096 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1097 ewitab = _mm_slli_epi32(ewitab,2);
1098 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1099 ewtabD = _mm_setzero_pd();
1100 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1101 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1102 ewtabFn = _mm_setzero_pd();
1103 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1104 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1105 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1106 velec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_sub_pd(rinv13,sh_ewald),velec));
1107 felec = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
1109 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
1111 /* Update potential sum for this i atom from the interaction with this j atom. */
1112 velec = _mm_and_pd(velec,cutoff_mask);
1113 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1114 velecsum = _mm_add_pd(velecsum,velec);
1118 fscal = _mm_and_pd(fscal,cutoff_mask);
1120 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1122 /* Calculate temporary vectorial force */
1123 tx = _mm_mul_pd(fscal,dx13);
1124 ty = _mm_mul_pd(fscal,dy13);
1125 tz = _mm_mul_pd(fscal,dz13);
1127 /* Update vectorial force */
1128 fix1 = _mm_add_pd(fix1,tx);
1129 fiy1 = _mm_add_pd(fiy1,ty);
1130 fiz1 = _mm_add_pd(fiz1,tz);
1132 fjx3 = _mm_add_pd(fjx3,tx);
1133 fjy3 = _mm_add_pd(fjy3,ty);
1134 fjz3 = _mm_add_pd(fjz3,tz);
1138 /**************************
1139 * CALCULATE INTERACTIONS *
1140 **************************/
1142 if (gmx_mm_any_lt(rsq21,rcutoff2))
1145 r21 = _mm_mul_pd(rsq21,rinv21);
1147 /* EWALD ELECTROSTATICS */
1149 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1150 ewrt = _mm_mul_pd(r21,ewtabscale);
1151 ewitab = _mm_cvttpd_epi32(ewrt);
1152 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1153 ewitab = _mm_slli_epi32(ewitab,2);
1154 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1155 ewtabD = _mm_setzero_pd();
1156 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1157 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1158 ewtabFn = _mm_setzero_pd();
1159 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1160 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1161 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1162 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_sub_pd(rinv21,sh_ewald),velec));
1163 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
1165 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
1167 /* Update potential sum for this i atom from the interaction with this j atom. */
1168 velec = _mm_and_pd(velec,cutoff_mask);
1169 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1170 velecsum = _mm_add_pd(velecsum,velec);
1174 fscal = _mm_and_pd(fscal,cutoff_mask);
1176 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1178 /* Calculate temporary vectorial force */
1179 tx = _mm_mul_pd(fscal,dx21);
1180 ty = _mm_mul_pd(fscal,dy21);
1181 tz = _mm_mul_pd(fscal,dz21);
1183 /* Update vectorial force */
1184 fix2 = _mm_add_pd(fix2,tx);
1185 fiy2 = _mm_add_pd(fiy2,ty);
1186 fiz2 = _mm_add_pd(fiz2,tz);
1188 fjx1 = _mm_add_pd(fjx1,tx);
1189 fjy1 = _mm_add_pd(fjy1,ty);
1190 fjz1 = _mm_add_pd(fjz1,tz);
1194 /**************************
1195 * CALCULATE INTERACTIONS *
1196 **************************/
1198 if (gmx_mm_any_lt(rsq22,rcutoff2))
1201 r22 = _mm_mul_pd(rsq22,rinv22);
1203 /* EWALD ELECTROSTATICS */
1205 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1206 ewrt = _mm_mul_pd(r22,ewtabscale);
1207 ewitab = _mm_cvttpd_epi32(ewrt);
1208 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1209 ewitab = _mm_slli_epi32(ewitab,2);
1210 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1211 ewtabD = _mm_setzero_pd();
1212 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1213 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1214 ewtabFn = _mm_setzero_pd();
1215 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1216 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1217 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1218 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_sub_pd(rinv22,sh_ewald),velec));
1219 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
1221 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1223 /* Update potential sum for this i atom from the interaction with this j atom. */
1224 velec = _mm_and_pd(velec,cutoff_mask);
1225 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1226 velecsum = _mm_add_pd(velecsum,velec);
1230 fscal = _mm_and_pd(fscal,cutoff_mask);
1232 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1234 /* Calculate temporary vectorial force */
1235 tx = _mm_mul_pd(fscal,dx22);
1236 ty = _mm_mul_pd(fscal,dy22);
1237 tz = _mm_mul_pd(fscal,dz22);
1239 /* Update vectorial force */
1240 fix2 = _mm_add_pd(fix2,tx);
1241 fiy2 = _mm_add_pd(fiy2,ty);
1242 fiz2 = _mm_add_pd(fiz2,tz);
1244 fjx2 = _mm_add_pd(fjx2,tx);
1245 fjy2 = _mm_add_pd(fjy2,ty);
1246 fjz2 = _mm_add_pd(fjz2,tz);
1250 /**************************
1251 * CALCULATE INTERACTIONS *
1252 **************************/
1254 if (gmx_mm_any_lt(rsq23,rcutoff2))
1257 r23 = _mm_mul_pd(rsq23,rinv23);
1259 /* EWALD ELECTROSTATICS */
1261 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1262 ewrt = _mm_mul_pd(r23,ewtabscale);
1263 ewitab = _mm_cvttpd_epi32(ewrt);
1264 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1265 ewitab = _mm_slli_epi32(ewitab,2);
1266 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1267 ewtabD = _mm_setzero_pd();
1268 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1269 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1270 ewtabFn = _mm_setzero_pd();
1271 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1272 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1273 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1274 velec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_sub_pd(rinv23,sh_ewald),velec));
1275 felec = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
1277 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
1279 /* Update potential sum for this i atom from the interaction with this j atom. */
1280 velec = _mm_and_pd(velec,cutoff_mask);
1281 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1282 velecsum = _mm_add_pd(velecsum,velec);
1286 fscal = _mm_and_pd(fscal,cutoff_mask);
1288 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1290 /* Calculate temporary vectorial force */
1291 tx = _mm_mul_pd(fscal,dx23);
1292 ty = _mm_mul_pd(fscal,dy23);
1293 tz = _mm_mul_pd(fscal,dz23);
1295 /* Update vectorial force */
1296 fix2 = _mm_add_pd(fix2,tx);
1297 fiy2 = _mm_add_pd(fiy2,ty);
1298 fiz2 = _mm_add_pd(fiz2,tz);
1300 fjx3 = _mm_add_pd(fjx3,tx);
1301 fjy3 = _mm_add_pd(fjy3,ty);
1302 fjz3 = _mm_add_pd(fjz3,tz);
1306 /**************************
1307 * CALCULATE INTERACTIONS *
1308 **************************/
1310 if (gmx_mm_any_lt(rsq31,rcutoff2))
1313 r31 = _mm_mul_pd(rsq31,rinv31);
1315 /* EWALD ELECTROSTATICS */
1317 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1318 ewrt = _mm_mul_pd(r31,ewtabscale);
1319 ewitab = _mm_cvttpd_epi32(ewrt);
1320 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1321 ewitab = _mm_slli_epi32(ewitab,2);
1322 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1323 ewtabD = _mm_setzero_pd();
1324 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1325 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1326 ewtabFn = _mm_setzero_pd();
1327 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1328 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1329 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1330 velec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_sub_pd(rinv31,sh_ewald),velec));
1331 felec = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
1333 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
1335 /* Update potential sum for this i atom from the interaction with this j atom. */
1336 velec = _mm_and_pd(velec,cutoff_mask);
1337 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1338 velecsum = _mm_add_pd(velecsum,velec);
1342 fscal = _mm_and_pd(fscal,cutoff_mask);
1344 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1346 /* Calculate temporary vectorial force */
1347 tx = _mm_mul_pd(fscal,dx31);
1348 ty = _mm_mul_pd(fscal,dy31);
1349 tz = _mm_mul_pd(fscal,dz31);
1351 /* Update vectorial force */
1352 fix3 = _mm_add_pd(fix3,tx);
1353 fiy3 = _mm_add_pd(fiy3,ty);
1354 fiz3 = _mm_add_pd(fiz3,tz);
1356 fjx1 = _mm_add_pd(fjx1,tx);
1357 fjy1 = _mm_add_pd(fjy1,ty);
1358 fjz1 = _mm_add_pd(fjz1,tz);
1362 /**************************
1363 * CALCULATE INTERACTIONS *
1364 **************************/
1366 if (gmx_mm_any_lt(rsq32,rcutoff2))
1369 r32 = _mm_mul_pd(rsq32,rinv32);
1371 /* EWALD ELECTROSTATICS */
1373 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1374 ewrt = _mm_mul_pd(r32,ewtabscale);
1375 ewitab = _mm_cvttpd_epi32(ewrt);
1376 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1377 ewitab = _mm_slli_epi32(ewitab,2);
1378 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1379 ewtabD = _mm_setzero_pd();
1380 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1381 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1382 ewtabFn = _mm_setzero_pd();
1383 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1384 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1385 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1386 velec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_sub_pd(rinv32,sh_ewald),velec));
1387 felec = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
1389 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
1391 /* Update potential sum for this i atom from the interaction with this j atom. */
1392 velec = _mm_and_pd(velec,cutoff_mask);
1393 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1394 velecsum = _mm_add_pd(velecsum,velec);
1398 fscal = _mm_and_pd(fscal,cutoff_mask);
1400 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1402 /* Calculate temporary vectorial force */
1403 tx = _mm_mul_pd(fscal,dx32);
1404 ty = _mm_mul_pd(fscal,dy32);
1405 tz = _mm_mul_pd(fscal,dz32);
1407 /* Update vectorial force */
1408 fix3 = _mm_add_pd(fix3,tx);
1409 fiy3 = _mm_add_pd(fiy3,ty);
1410 fiz3 = _mm_add_pd(fiz3,tz);
1412 fjx2 = _mm_add_pd(fjx2,tx);
1413 fjy2 = _mm_add_pd(fjy2,ty);
1414 fjz2 = _mm_add_pd(fjz2,tz);
1418 /**************************
1419 * CALCULATE INTERACTIONS *
1420 **************************/
1422 if (gmx_mm_any_lt(rsq33,rcutoff2))
1425 r33 = _mm_mul_pd(rsq33,rinv33);
1427 /* EWALD ELECTROSTATICS */
1429 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1430 ewrt = _mm_mul_pd(r33,ewtabscale);
1431 ewitab = _mm_cvttpd_epi32(ewrt);
1432 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1433 ewitab = _mm_slli_epi32(ewitab,2);
1434 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1435 ewtabD = _mm_setzero_pd();
1436 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1437 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1438 ewtabFn = _mm_setzero_pd();
1439 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1440 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1441 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1442 velec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_sub_pd(rinv33,sh_ewald),velec));
1443 felec = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
1445 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
1447 /* Update potential sum for this i atom from the interaction with this j atom. */
1448 velec = _mm_and_pd(velec,cutoff_mask);
1449 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1450 velecsum = _mm_add_pd(velecsum,velec);
1454 fscal = _mm_and_pd(fscal,cutoff_mask);
1456 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1458 /* Calculate temporary vectorial force */
1459 tx = _mm_mul_pd(fscal,dx33);
1460 ty = _mm_mul_pd(fscal,dy33);
1461 tz = _mm_mul_pd(fscal,dz33);
1463 /* Update vectorial force */
1464 fix3 = _mm_add_pd(fix3,tx);
1465 fiy3 = _mm_add_pd(fiy3,ty);
1466 fiz3 = _mm_add_pd(fiz3,tz);
1468 fjx3 = _mm_add_pd(fjx3,tx);
1469 fjy3 = _mm_add_pd(fjy3,ty);
1470 fjz3 = _mm_add_pd(fjz3,tz);
1474 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1476 /* Inner loop uses 458 flops */
1479 /* End of innermost loop */
1481 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1482 f+i_coord_offset,fshift+i_shift_offset);
1485 /* Update potential energies */
1486 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1487 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1489 /* Increment number of inner iterations */
1490 inneriter += j_index_end - j_index_start;
1492 /* Outer loop uses 26 flops */
1495 /* Increment number of outer iterations */
1498 /* Update outer/inner flops */
1500 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*458);
1503 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJSh_GeomW4W4_F_sse4_1_double
1504 * Electrostatics interaction: Ewald
1505 * VdW interaction: LennardJones
1506 * Geometry: Water4-Water4
1507 * Calculate force/pot: Force
1510 nb_kernel_ElecEwSh_VdwLJSh_GeomW4W4_F_sse4_1_double
1511 (t_nblist * gmx_restrict nlist,
1512 rvec * gmx_restrict xx,
1513 rvec * gmx_restrict ff,
1514 t_forcerec * gmx_restrict fr,
1515 t_mdatoms * gmx_restrict mdatoms,
1516 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1517 t_nrnb * gmx_restrict nrnb)
1519 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1520 * just 0 for non-waters.
1521 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1522 * jnr indices corresponding to data put in the four positions in the SIMD register.
1524 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1525 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1527 int j_coord_offsetA,j_coord_offsetB;
1528 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1529 real rcutoff_scalar;
1530 real *shiftvec,*fshift,*x,*f;
1531 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1533 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1535 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1537 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1539 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1540 int vdwjidx0A,vdwjidx0B;
1541 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1542 int vdwjidx1A,vdwjidx1B;
1543 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1544 int vdwjidx2A,vdwjidx2B;
1545 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1546 int vdwjidx3A,vdwjidx3B;
1547 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1548 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1549 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1550 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1551 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1552 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1553 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1554 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1555 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1556 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1557 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1558 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
1561 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1564 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
1565 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
1567 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1569 __m128d dummy_mask,cutoff_mask;
1570 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1571 __m128d one = _mm_set1_pd(1.0);
1572 __m128d two = _mm_set1_pd(2.0);
1578 jindex = nlist->jindex;
1580 shiftidx = nlist->shift;
1582 shiftvec = fr->shift_vec[0];
1583 fshift = fr->fshift[0];
1584 facel = _mm_set1_pd(fr->epsfac);
1585 charge = mdatoms->chargeA;
1586 nvdwtype = fr->ntype;
1587 vdwparam = fr->nbfp;
1588 vdwtype = mdatoms->typeA;
1590 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
1591 ewtab = fr->ic->tabq_coul_F;
1592 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
1593 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
1595 /* Setup water-specific parameters */
1596 inr = nlist->iinr[0];
1597 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1598 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1599 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
1600 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1602 jq1 = _mm_set1_pd(charge[inr+1]);
1603 jq2 = _mm_set1_pd(charge[inr+2]);
1604 jq3 = _mm_set1_pd(charge[inr+3]);
1605 vdwjidx0A = 2*vdwtype[inr+0];
1606 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1607 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1608 qq11 = _mm_mul_pd(iq1,jq1);
1609 qq12 = _mm_mul_pd(iq1,jq2);
1610 qq13 = _mm_mul_pd(iq1,jq3);
1611 qq21 = _mm_mul_pd(iq2,jq1);
1612 qq22 = _mm_mul_pd(iq2,jq2);
1613 qq23 = _mm_mul_pd(iq2,jq3);
1614 qq31 = _mm_mul_pd(iq3,jq1);
1615 qq32 = _mm_mul_pd(iq3,jq2);
1616 qq33 = _mm_mul_pd(iq3,jq3);
1618 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1619 rcutoff_scalar = fr->rcoulomb;
1620 rcutoff = _mm_set1_pd(rcutoff_scalar);
1621 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
1623 sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
1624 rvdw = _mm_set1_pd(fr->rvdw);
1626 /* Avoid stupid compiler warnings */
1628 j_coord_offsetA = 0;
1629 j_coord_offsetB = 0;
1634 /* Start outer loop over neighborlists */
1635 for(iidx=0; iidx<nri; iidx++)
1637 /* Load shift vector for this list */
1638 i_shift_offset = DIM*shiftidx[iidx];
1640 /* Load limits for loop over neighbors */
1641 j_index_start = jindex[iidx];
1642 j_index_end = jindex[iidx+1];
1644 /* Get outer coordinate index */
1646 i_coord_offset = DIM*inr;
1648 /* Load i particle coords and add shift vector */
1649 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1650 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1652 fix0 = _mm_setzero_pd();
1653 fiy0 = _mm_setzero_pd();
1654 fiz0 = _mm_setzero_pd();
1655 fix1 = _mm_setzero_pd();
1656 fiy1 = _mm_setzero_pd();
1657 fiz1 = _mm_setzero_pd();
1658 fix2 = _mm_setzero_pd();
1659 fiy2 = _mm_setzero_pd();
1660 fiz2 = _mm_setzero_pd();
1661 fix3 = _mm_setzero_pd();
1662 fiy3 = _mm_setzero_pd();
1663 fiz3 = _mm_setzero_pd();
1665 /* Start inner kernel loop */
1666 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1669 /* Get j neighbor index, and coordinate index */
1671 jnrB = jjnr[jidx+1];
1672 j_coord_offsetA = DIM*jnrA;
1673 j_coord_offsetB = DIM*jnrB;
1675 /* load j atom coordinates */
1676 gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1677 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1678 &jy2,&jz2,&jx3,&jy3,&jz3);
1680 /* Calculate displacement vector */
1681 dx00 = _mm_sub_pd(ix0,jx0);
1682 dy00 = _mm_sub_pd(iy0,jy0);
1683 dz00 = _mm_sub_pd(iz0,jz0);
1684 dx11 = _mm_sub_pd(ix1,jx1);
1685 dy11 = _mm_sub_pd(iy1,jy1);
1686 dz11 = _mm_sub_pd(iz1,jz1);
1687 dx12 = _mm_sub_pd(ix1,jx2);
1688 dy12 = _mm_sub_pd(iy1,jy2);
1689 dz12 = _mm_sub_pd(iz1,jz2);
1690 dx13 = _mm_sub_pd(ix1,jx3);
1691 dy13 = _mm_sub_pd(iy1,jy3);
1692 dz13 = _mm_sub_pd(iz1,jz3);
1693 dx21 = _mm_sub_pd(ix2,jx1);
1694 dy21 = _mm_sub_pd(iy2,jy1);
1695 dz21 = _mm_sub_pd(iz2,jz1);
1696 dx22 = _mm_sub_pd(ix2,jx2);
1697 dy22 = _mm_sub_pd(iy2,jy2);
1698 dz22 = _mm_sub_pd(iz2,jz2);
1699 dx23 = _mm_sub_pd(ix2,jx3);
1700 dy23 = _mm_sub_pd(iy2,jy3);
1701 dz23 = _mm_sub_pd(iz2,jz3);
1702 dx31 = _mm_sub_pd(ix3,jx1);
1703 dy31 = _mm_sub_pd(iy3,jy1);
1704 dz31 = _mm_sub_pd(iz3,jz1);
1705 dx32 = _mm_sub_pd(ix3,jx2);
1706 dy32 = _mm_sub_pd(iy3,jy2);
1707 dz32 = _mm_sub_pd(iz3,jz2);
1708 dx33 = _mm_sub_pd(ix3,jx3);
1709 dy33 = _mm_sub_pd(iy3,jy3);
1710 dz33 = _mm_sub_pd(iz3,jz3);
1712 /* Calculate squared distance and things based on it */
1713 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1714 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1715 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1716 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1717 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1718 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1719 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1720 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1721 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1722 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1724 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1725 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1726 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1727 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1728 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1729 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1730 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1731 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1732 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1734 rinvsq00 = gmx_mm_inv_pd(rsq00);
1735 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1736 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1737 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1738 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1739 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1740 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1741 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1742 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1743 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1745 fjx0 = _mm_setzero_pd();
1746 fjy0 = _mm_setzero_pd();
1747 fjz0 = _mm_setzero_pd();
1748 fjx1 = _mm_setzero_pd();
1749 fjy1 = _mm_setzero_pd();
1750 fjz1 = _mm_setzero_pd();
1751 fjx2 = _mm_setzero_pd();
1752 fjy2 = _mm_setzero_pd();
1753 fjz2 = _mm_setzero_pd();
1754 fjx3 = _mm_setzero_pd();
1755 fjy3 = _mm_setzero_pd();
1756 fjz3 = _mm_setzero_pd();
1758 /**************************
1759 * CALCULATE INTERACTIONS *
1760 **************************/
1762 if (gmx_mm_any_lt(rsq00,rcutoff2))
1765 /* LENNARD-JONES DISPERSION/REPULSION */
1767 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1768 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1770 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1774 fscal = _mm_and_pd(fscal,cutoff_mask);
1776 /* Calculate temporary vectorial force */
1777 tx = _mm_mul_pd(fscal,dx00);
1778 ty = _mm_mul_pd(fscal,dy00);
1779 tz = _mm_mul_pd(fscal,dz00);
1781 /* Update vectorial force */
1782 fix0 = _mm_add_pd(fix0,tx);
1783 fiy0 = _mm_add_pd(fiy0,ty);
1784 fiz0 = _mm_add_pd(fiz0,tz);
1786 fjx0 = _mm_add_pd(fjx0,tx);
1787 fjy0 = _mm_add_pd(fjy0,ty);
1788 fjz0 = _mm_add_pd(fjz0,tz);
1792 /**************************
1793 * CALCULATE INTERACTIONS *
1794 **************************/
1796 if (gmx_mm_any_lt(rsq11,rcutoff2))
1799 r11 = _mm_mul_pd(rsq11,rinv11);
1801 /* EWALD ELECTROSTATICS */
1803 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1804 ewrt = _mm_mul_pd(r11,ewtabscale);
1805 ewitab = _mm_cvttpd_epi32(ewrt);
1806 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1807 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1809 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1810 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
1812 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
1816 fscal = _mm_and_pd(fscal,cutoff_mask);
1818 /* Calculate temporary vectorial force */
1819 tx = _mm_mul_pd(fscal,dx11);
1820 ty = _mm_mul_pd(fscal,dy11);
1821 tz = _mm_mul_pd(fscal,dz11);
1823 /* Update vectorial force */
1824 fix1 = _mm_add_pd(fix1,tx);
1825 fiy1 = _mm_add_pd(fiy1,ty);
1826 fiz1 = _mm_add_pd(fiz1,tz);
1828 fjx1 = _mm_add_pd(fjx1,tx);
1829 fjy1 = _mm_add_pd(fjy1,ty);
1830 fjz1 = _mm_add_pd(fjz1,tz);
1834 /**************************
1835 * CALCULATE INTERACTIONS *
1836 **************************/
1838 if (gmx_mm_any_lt(rsq12,rcutoff2))
1841 r12 = _mm_mul_pd(rsq12,rinv12);
1843 /* EWALD ELECTROSTATICS */
1845 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1846 ewrt = _mm_mul_pd(r12,ewtabscale);
1847 ewitab = _mm_cvttpd_epi32(ewrt);
1848 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1849 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1851 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1852 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
1854 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
1858 fscal = _mm_and_pd(fscal,cutoff_mask);
1860 /* Calculate temporary vectorial force */
1861 tx = _mm_mul_pd(fscal,dx12);
1862 ty = _mm_mul_pd(fscal,dy12);
1863 tz = _mm_mul_pd(fscal,dz12);
1865 /* Update vectorial force */
1866 fix1 = _mm_add_pd(fix1,tx);
1867 fiy1 = _mm_add_pd(fiy1,ty);
1868 fiz1 = _mm_add_pd(fiz1,tz);
1870 fjx2 = _mm_add_pd(fjx2,tx);
1871 fjy2 = _mm_add_pd(fjy2,ty);
1872 fjz2 = _mm_add_pd(fjz2,tz);
1876 /**************************
1877 * CALCULATE INTERACTIONS *
1878 **************************/
1880 if (gmx_mm_any_lt(rsq13,rcutoff2))
1883 r13 = _mm_mul_pd(rsq13,rinv13);
1885 /* EWALD ELECTROSTATICS */
1887 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1888 ewrt = _mm_mul_pd(r13,ewtabscale);
1889 ewitab = _mm_cvttpd_epi32(ewrt);
1890 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1891 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1893 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1894 felec = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
1896 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
1900 fscal = _mm_and_pd(fscal,cutoff_mask);
1902 /* Calculate temporary vectorial force */
1903 tx = _mm_mul_pd(fscal,dx13);
1904 ty = _mm_mul_pd(fscal,dy13);
1905 tz = _mm_mul_pd(fscal,dz13);
1907 /* Update vectorial force */
1908 fix1 = _mm_add_pd(fix1,tx);
1909 fiy1 = _mm_add_pd(fiy1,ty);
1910 fiz1 = _mm_add_pd(fiz1,tz);
1912 fjx3 = _mm_add_pd(fjx3,tx);
1913 fjy3 = _mm_add_pd(fjy3,ty);
1914 fjz3 = _mm_add_pd(fjz3,tz);
1918 /**************************
1919 * CALCULATE INTERACTIONS *
1920 **************************/
1922 if (gmx_mm_any_lt(rsq21,rcutoff2))
1925 r21 = _mm_mul_pd(rsq21,rinv21);
1927 /* EWALD ELECTROSTATICS */
1929 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1930 ewrt = _mm_mul_pd(r21,ewtabscale);
1931 ewitab = _mm_cvttpd_epi32(ewrt);
1932 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1933 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1935 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1936 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
1938 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
1942 fscal = _mm_and_pd(fscal,cutoff_mask);
1944 /* Calculate temporary vectorial force */
1945 tx = _mm_mul_pd(fscal,dx21);
1946 ty = _mm_mul_pd(fscal,dy21);
1947 tz = _mm_mul_pd(fscal,dz21);
1949 /* Update vectorial force */
1950 fix2 = _mm_add_pd(fix2,tx);
1951 fiy2 = _mm_add_pd(fiy2,ty);
1952 fiz2 = _mm_add_pd(fiz2,tz);
1954 fjx1 = _mm_add_pd(fjx1,tx);
1955 fjy1 = _mm_add_pd(fjy1,ty);
1956 fjz1 = _mm_add_pd(fjz1,tz);
1960 /**************************
1961 * CALCULATE INTERACTIONS *
1962 **************************/
1964 if (gmx_mm_any_lt(rsq22,rcutoff2))
1967 r22 = _mm_mul_pd(rsq22,rinv22);
1969 /* EWALD ELECTROSTATICS */
1971 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1972 ewrt = _mm_mul_pd(r22,ewtabscale);
1973 ewitab = _mm_cvttpd_epi32(ewrt);
1974 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1975 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1977 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1978 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
1980 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1984 fscal = _mm_and_pd(fscal,cutoff_mask);
1986 /* Calculate temporary vectorial force */
1987 tx = _mm_mul_pd(fscal,dx22);
1988 ty = _mm_mul_pd(fscal,dy22);
1989 tz = _mm_mul_pd(fscal,dz22);
1991 /* Update vectorial force */
1992 fix2 = _mm_add_pd(fix2,tx);
1993 fiy2 = _mm_add_pd(fiy2,ty);
1994 fiz2 = _mm_add_pd(fiz2,tz);
1996 fjx2 = _mm_add_pd(fjx2,tx);
1997 fjy2 = _mm_add_pd(fjy2,ty);
1998 fjz2 = _mm_add_pd(fjz2,tz);
2002 /**************************
2003 * CALCULATE INTERACTIONS *
2004 **************************/
2006 if (gmx_mm_any_lt(rsq23,rcutoff2))
2009 r23 = _mm_mul_pd(rsq23,rinv23);
2011 /* EWALD ELECTROSTATICS */
2013 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2014 ewrt = _mm_mul_pd(r23,ewtabscale);
2015 ewitab = _mm_cvttpd_epi32(ewrt);
2016 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2017 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2019 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2020 felec = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
2022 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
2026 fscal = _mm_and_pd(fscal,cutoff_mask);
2028 /* Calculate temporary vectorial force */
2029 tx = _mm_mul_pd(fscal,dx23);
2030 ty = _mm_mul_pd(fscal,dy23);
2031 tz = _mm_mul_pd(fscal,dz23);
2033 /* Update vectorial force */
2034 fix2 = _mm_add_pd(fix2,tx);
2035 fiy2 = _mm_add_pd(fiy2,ty);
2036 fiz2 = _mm_add_pd(fiz2,tz);
2038 fjx3 = _mm_add_pd(fjx3,tx);
2039 fjy3 = _mm_add_pd(fjy3,ty);
2040 fjz3 = _mm_add_pd(fjz3,tz);
2044 /**************************
2045 * CALCULATE INTERACTIONS *
2046 **************************/
2048 if (gmx_mm_any_lt(rsq31,rcutoff2))
2051 r31 = _mm_mul_pd(rsq31,rinv31);
2053 /* EWALD ELECTROSTATICS */
2055 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2056 ewrt = _mm_mul_pd(r31,ewtabscale);
2057 ewitab = _mm_cvttpd_epi32(ewrt);
2058 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2059 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2061 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2062 felec = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
2064 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
2068 fscal = _mm_and_pd(fscal,cutoff_mask);
2070 /* Calculate temporary vectorial force */
2071 tx = _mm_mul_pd(fscal,dx31);
2072 ty = _mm_mul_pd(fscal,dy31);
2073 tz = _mm_mul_pd(fscal,dz31);
2075 /* Update vectorial force */
2076 fix3 = _mm_add_pd(fix3,tx);
2077 fiy3 = _mm_add_pd(fiy3,ty);
2078 fiz3 = _mm_add_pd(fiz3,tz);
2080 fjx1 = _mm_add_pd(fjx1,tx);
2081 fjy1 = _mm_add_pd(fjy1,ty);
2082 fjz1 = _mm_add_pd(fjz1,tz);
2086 /**************************
2087 * CALCULATE INTERACTIONS *
2088 **************************/
2090 if (gmx_mm_any_lt(rsq32,rcutoff2))
2093 r32 = _mm_mul_pd(rsq32,rinv32);
2095 /* EWALD ELECTROSTATICS */
2097 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2098 ewrt = _mm_mul_pd(r32,ewtabscale);
2099 ewitab = _mm_cvttpd_epi32(ewrt);
2100 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2101 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2103 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2104 felec = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
2106 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
2110 fscal = _mm_and_pd(fscal,cutoff_mask);
2112 /* Calculate temporary vectorial force */
2113 tx = _mm_mul_pd(fscal,dx32);
2114 ty = _mm_mul_pd(fscal,dy32);
2115 tz = _mm_mul_pd(fscal,dz32);
2117 /* Update vectorial force */
2118 fix3 = _mm_add_pd(fix3,tx);
2119 fiy3 = _mm_add_pd(fiy3,ty);
2120 fiz3 = _mm_add_pd(fiz3,tz);
2122 fjx2 = _mm_add_pd(fjx2,tx);
2123 fjy2 = _mm_add_pd(fjy2,ty);
2124 fjz2 = _mm_add_pd(fjz2,tz);
2128 /**************************
2129 * CALCULATE INTERACTIONS *
2130 **************************/
2132 if (gmx_mm_any_lt(rsq33,rcutoff2))
2135 r33 = _mm_mul_pd(rsq33,rinv33);
2137 /* EWALD ELECTROSTATICS */
2139 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2140 ewrt = _mm_mul_pd(r33,ewtabscale);
2141 ewitab = _mm_cvttpd_epi32(ewrt);
2142 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2143 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2145 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2146 felec = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
2148 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
2152 fscal = _mm_and_pd(fscal,cutoff_mask);
2154 /* Calculate temporary vectorial force */
2155 tx = _mm_mul_pd(fscal,dx33);
2156 ty = _mm_mul_pd(fscal,dy33);
2157 tz = _mm_mul_pd(fscal,dz33);
2159 /* Update vectorial force */
2160 fix3 = _mm_add_pd(fix3,tx);
2161 fiy3 = _mm_add_pd(fiy3,ty);
2162 fiz3 = _mm_add_pd(fiz3,tz);
2164 fjx3 = _mm_add_pd(fjx3,tx);
2165 fjy3 = _mm_add_pd(fjy3,ty);
2166 fjz3 = _mm_add_pd(fjz3,tz);
2170 gmx_mm_decrement_4rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2172 /* Inner loop uses 384 flops */
2175 if(jidx<j_index_end)
2179 j_coord_offsetA = DIM*jnrA;
2181 /* load j atom coordinates */
2182 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
2183 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
2184 &jy2,&jz2,&jx3,&jy3,&jz3);
2186 /* Calculate displacement vector */
2187 dx00 = _mm_sub_pd(ix0,jx0);
2188 dy00 = _mm_sub_pd(iy0,jy0);
2189 dz00 = _mm_sub_pd(iz0,jz0);
2190 dx11 = _mm_sub_pd(ix1,jx1);
2191 dy11 = _mm_sub_pd(iy1,jy1);
2192 dz11 = _mm_sub_pd(iz1,jz1);
2193 dx12 = _mm_sub_pd(ix1,jx2);
2194 dy12 = _mm_sub_pd(iy1,jy2);
2195 dz12 = _mm_sub_pd(iz1,jz2);
2196 dx13 = _mm_sub_pd(ix1,jx3);
2197 dy13 = _mm_sub_pd(iy1,jy3);
2198 dz13 = _mm_sub_pd(iz1,jz3);
2199 dx21 = _mm_sub_pd(ix2,jx1);
2200 dy21 = _mm_sub_pd(iy2,jy1);
2201 dz21 = _mm_sub_pd(iz2,jz1);
2202 dx22 = _mm_sub_pd(ix2,jx2);
2203 dy22 = _mm_sub_pd(iy2,jy2);
2204 dz22 = _mm_sub_pd(iz2,jz2);
2205 dx23 = _mm_sub_pd(ix2,jx3);
2206 dy23 = _mm_sub_pd(iy2,jy3);
2207 dz23 = _mm_sub_pd(iz2,jz3);
2208 dx31 = _mm_sub_pd(ix3,jx1);
2209 dy31 = _mm_sub_pd(iy3,jy1);
2210 dz31 = _mm_sub_pd(iz3,jz1);
2211 dx32 = _mm_sub_pd(ix3,jx2);
2212 dy32 = _mm_sub_pd(iy3,jy2);
2213 dz32 = _mm_sub_pd(iz3,jz2);
2214 dx33 = _mm_sub_pd(ix3,jx3);
2215 dy33 = _mm_sub_pd(iy3,jy3);
2216 dz33 = _mm_sub_pd(iz3,jz3);
2218 /* Calculate squared distance and things based on it */
2219 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
2220 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
2221 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
2222 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
2223 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
2224 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
2225 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
2226 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
2227 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
2228 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
2230 rinv11 = gmx_mm_invsqrt_pd(rsq11);
2231 rinv12 = gmx_mm_invsqrt_pd(rsq12);
2232 rinv13 = gmx_mm_invsqrt_pd(rsq13);
2233 rinv21 = gmx_mm_invsqrt_pd(rsq21);
2234 rinv22 = gmx_mm_invsqrt_pd(rsq22);
2235 rinv23 = gmx_mm_invsqrt_pd(rsq23);
2236 rinv31 = gmx_mm_invsqrt_pd(rsq31);
2237 rinv32 = gmx_mm_invsqrt_pd(rsq32);
2238 rinv33 = gmx_mm_invsqrt_pd(rsq33);
2240 rinvsq00 = gmx_mm_inv_pd(rsq00);
2241 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
2242 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
2243 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
2244 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
2245 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
2246 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
2247 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
2248 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
2249 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
2251 fjx0 = _mm_setzero_pd();
2252 fjy0 = _mm_setzero_pd();
2253 fjz0 = _mm_setzero_pd();
2254 fjx1 = _mm_setzero_pd();
2255 fjy1 = _mm_setzero_pd();
2256 fjz1 = _mm_setzero_pd();
2257 fjx2 = _mm_setzero_pd();
2258 fjy2 = _mm_setzero_pd();
2259 fjz2 = _mm_setzero_pd();
2260 fjx3 = _mm_setzero_pd();
2261 fjy3 = _mm_setzero_pd();
2262 fjz3 = _mm_setzero_pd();
2264 /**************************
2265 * CALCULATE INTERACTIONS *
2266 **************************/
2268 if (gmx_mm_any_lt(rsq00,rcutoff2))
2271 /* LENNARD-JONES DISPERSION/REPULSION */
2273 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
2274 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
2276 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
2280 fscal = _mm_and_pd(fscal,cutoff_mask);
2282 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2284 /* Calculate temporary vectorial force */
2285 tx = _mm_mul_pd(fscal,dx00);
2286 ty = _mm_mul_pd(fscal,dy00);
2287 tz = _mm_mul_pd(fscal,dz00);
2289 /* Update vectorial force */
2290 fix0 = _mm_add_pd(fix0,tx);
2291 fiy0 = _mm_add_pd(fiy0,ty);
2292 fiz0 = _mm_add_pd(fiz0,tz);
2294 fjx0 = _mm_add_pd(fjx0,tx);
2295 fjy0 = _mm_add_pd(fjy0,ty);
2296 fjz0 = _mm_add_pd(fjz0,tz);
2300 /**************************
2301 * CALCULATE INTERACTIONS *
2302 **************************/
2304 if (gmx_mm_any_lt(rsq11,rcutoff2))
2307 r11 = _mm_mul_pd(rsq11,rinv11);
2309 /* EWALD ELECTROSTATICS */
2311 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2312 ewrt = _mm_mul_pd(r11,ewtabscale);
2313 ewitab = _mm_cvttpd_epi32(ewrt);
2314 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2315 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2316 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2317 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
2319 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
2323 fscal = _mm_and_pd(fscal,cutoff_mask);
2325 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2327 /* Calculate temporary vectorial force */
2328 tx = _mm_mul_pd(fscal,dx11);
2329 ty = _mm_mul_pd(fscal,dy11);
2330 tz = _mm_mul_pd(fscal,dz11);
2332 /* Update vectorial force */
2333 fix1 = _mm_add_pd(fix1,tx);
2334 fiy1 = _mm_add_pd(fiy1,ty);
2335 fiz1 = _mm_add_pd(fiz1,tz);
2337 fjx1 = _mm_add_pd(fjx1,tx);
2338 fjy1 = _mm_add_pd(fjy1,ty);
2339 fjz1 = _mm_add_pd(fjz1,tz);
2343 /**************************
2344 * CALCULATE INTERACTIONS *
2345 **************************/
2347 if (gmx_mm_any_lt(rsq12,rcutoff2))
2350 r12 = _mm_mul_pd(rsq12,rinv12);
2352 /* EWALD ELECTROSTATICS */
2354 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2355 ewrt = _mm_mul_pd(r12,ewtabscale);
2356 ewitab = _mm_cvttpd_epi32(ewrt);
2357 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2358 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2359 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2360 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
2362 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
2366 fscal = _mm_and_pd(fscal,cutoff_mask);
2368 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2370 /* Calculate temporary vectorial force */
2371 tx = _mm_mul_pd(fscal,dx12);
2372 ty = _mm_mul_pd(fscal,dy12);
2373 tz = _mm_mul_pd(fscal,dz12);
2375 /* Update vectorial force */
2376 fix1 = _mm_add_pd(fix1,tx);
2377 fiy1 = _mm_add_pd(fiy1,ty);
2378 fiz1 = _mm_add_pd(fiz1,tz);
2380 fjx2 = _mm_add_pd(fjx2,tx);
2381 fjy2 = _mm_add_pd(fjy2,ty);
2382 fjz2 = _mm_add_pd(fjz2,tz);
2386 /**************************
2387 * CALCULATE INTERACTIONS *
2388 **************************/
2390 if (gmx_mm_any_lt(rsq13,rcutoff2))
2393 r13 = _mm_mul_pd(rsq13,rinv13);
2395 /* EWALD ELECTROSTATICS */
2397 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2398 ewrt = _mm_mul_pd(r13,ewtabscale);
2399 ewitab = _mm_cvttpd_epi32(ewrt);
2400 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2401 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2402 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2403 felec = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
2405 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
2409 fscal = _mm_and_pd(fscal,cutoff_mask);
2411 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2413 /* Calculate temporary vectorial force */
2414 tx = _mm_mul_pd(fscal,dx13);
2415 ty = _mm_mul_pd(fscal,dy13);
2416 tz = _mm_mul_pd(fscal,dz13);
2418 /* Update vectorial force */
2419 fix1 = _mm_add_pd(fix1,tx);
2420 fiy1 = _mm_add_pd(fiy1,ty);
2421 fiz1 = _mm_add_pd(fiz1,tz);
2423 fjx3 = _mm_add_pd(fjx3,tx);
2424 fjy3 = _mm_add_pd(fjy3,ty);
2425 fjz3 = _mm_add_pd(fjz3,tz);
2429 /**************************
2430 * CALCULATE INTERACTIONS *
2431 **************************/
2433 if (gmx_mm_any_lt(rsq21,rcutoff2))
2436 r21 = _mm_mul_pd(rsq21,rinv21);
2438 /* EWALD ELECTROSTATICS */
2440 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2441 ewrt = _mm_mul_pd(r21,ewtabscale);
2442 ewitab = _mm_cvttpd_epi32(ewrt);
2443 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2444 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2445 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2446 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
2448 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
2452 fscal = _mm_and_pd(fscal,cutoff_mask);
2454 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2456 /* Calculate temporary vectorial force */
2457 tx = _mm_mul_pd(fscal,dx21);
2458 ty = _mm_mul_pd(fscal,dy21);
2459 tz = _mm_mul_pd(fscal,dz21);
2461 /* Update vectorial force */
2462 fix2 = _mm_add_pd(fix2,tx);
2463 fiy2 = _mm_add_pd(fiy2,ty);
2464 fiz2 = _mm_add_pd(fiz2,tz);
2466 fjx1 = _mm_add_pd(fjx1,tx);
2467 fjy1 = _mm_add_pd(fjy1,ty);
2468 fjz1 = _mm_add_pd(fjz1,tz);
2472 /**************************
2473 * CALCULATE INTERACTIONS *
2474 **************************/
2476 if (gmx_mm_any_lt(rsq22,rcutoff2))
2479 r22 = _mm_mul_pd(rsq22,rinv22);
2481 /* EWALD ELECTROSTATICS */
2483 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2484 ewrt = _mm_mul_pd(r22,ewtabscale);
2485 ewitab = _mm_cvttpd_epi32(ewrt);
2486 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2487 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2488 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2489 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
2491 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
2495 fscal = _mm_and_pd(fscal,cutoff_mask);
2497 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2499 /* Calculate temporary vectorial force */
2500 tx = _mm_mul_pd(fscal,dx22);
2501 ty = _mm_mul_pd(fscal,dy22);
2502 tz = _mm_mul_pd(fscal,dz22);
2504 /* Update vectorial force */
2505 fix2 = _mm_add_pd(fix2,tx);
2506 fiy2 = _mm_add_pd(fiy2,ty);
2507 fiz2 = _mm_add_pd(fiz2,tz);
2509 fjx2 = _mm_add_pd(fjx2,tx);
2510 fjy2 = _mm_add_pd(fjy2,ty);
2511 fjz2 = _mm_add_pd(fjz2,tz);
2515 /**************************
2516 * CALCULATE INTERACTIONS *
2517 **************************/
2519 if (gmx_mm_any_lt(rsq23,rcutoff2))
2522 r23 = _mm_mul_pd(rsq23,rinv23);
2524 /* EWALD ELECTROSTATICS */
2526 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2527 ewrt = _mm_mul_pd(r23,ewtabscale);
2528 ewitab = _mm_cvttpd_epi32(ewrt);
2529 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2530 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2531 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2532 felec = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
2534 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
2538 fscal = _mm_and_pd(fscal,cutoff_mask);
2540 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2542 /* Calculate temporary vectorial force */
2543 tx = _mm_mul_pd(fscal,dx23);
2544 ty = _mm_mul_pd(fscal,dy23);
2545 tz = _mm_mul_pd(fscal,dz23);
2547 /* Update vectorial force */
2548 fix2 = _mm_add_pd(fix2,tx);
2549 fiy2 = _mm_add_pd(fiy2,ty);
2550 fiz2 = _mm_add_pd(fiz2,tz);
2552 fjx3 = _mm_add_pd(fjx3,tx);
2553 fjy3 = _mm_add_pd(fjy3,ty);
2554 fjz3 = _mm_add_pd(fjz3,tz);
2558 /**************************
2559 * CALCULATE INTERACTIONS *
2560 **************************/
2562 if (gmx_mm_any_lt(rsq31,rcutoff2))
2565 r31 = _mm_mul_pd(rsq31,rinv31);
2567 /* EWALD ELECTROSTATICS */
2569 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2570 ewrt = _mm_mul_pd(r31,ewtabscale);
2571 ewitab = _mm_cvttpd_epi32(ewrt);
2572 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2573 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2574 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2575 felec = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
2577 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
2581 fscal = _mm_and_pd(fscal,cutoff_mask);
2583 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2585 /* Calculate temporary vectorial force */
2586 tx = _mm_mul_pd(fscal,dx31);
2587 ty = _mm_mul_pd(fscal,dy31);
2588 tz = _mm_mul_pd(fscal,dz31);
2590 /* Update vectorial force */
2591 fix3 = _mm_add_pd(fix3,tx);
2592 fiy3 = _mm_add_pd(fiy3,ty);
2593 fiz3 = _mm_add_pd(fiz3,tz);
2595 fjx1 = _mm_add_pd(fjx1,tx);
2596 fjy1 = _mm_add_pd(fjy1,ty);
2597 fjz1 = _mm_add_pd(fjz1,tz);
2601 /**************************
2602 * CALCULATE INTERACTIONS *
2603 **************************/
2605 if (gmx_mm_any_lt(rsq32,rcutoff2))
2608 r32 = _mm_mul_pd(rsq32,rinv32);
2610 /* EWALD ELECTROSTATICS */
2612 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2613 ewrt = _mm_mul_pd(r32,ewtabscale);
2614 ewitab = _mm_cvttpd_epi32(ewrt);
2615 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2616 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2617 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2618 felec = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
2620 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
2624 fscal = _mm_and_pd(fscal,cutoff_mask);
2626 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2628 /* Calculate temporary vectorial force */
2629 tx = _mm_mul_pd(fscal,dx32);
2630 ty = _mm_mul_pd(fscal,dy32);
2631 tz = _mm_mul_pd(fscal,dz32);
2633 /* Update vectorial force */
2634 fix3 = _mm_add_pd(fix3,tx);
2635 fiy3 = _mm_add_pd(fiy3,ty);
2636 fiz3 = _mm_add_pd(fiz3,tz);
2638 fjx2 = _mm_add_pd(fjx2,tx);
2639 fjy2 = _mm_add_pd(fjy2,ty);
2640 fjz2 = _mm_add_pd(fjz2,tz);
2644 /**************************
2645 * CALCULATE INTERACTIONS *
2646 **************************/
2648 if (gmx_mm_any_lt(rsq33,rcutoff2))
2651 r33 = _mm_mul_pd(rsq33,rinv33);
2653 /* EWALD ELECTROSTATICS */
2655 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2656 ewrt = _mm_mul_pd(r33,ewtabscale);
2657 ewitab = _mm_cvttpd_epi32(ewrt);
2658 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2659 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2660 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2661 felec = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
2663 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
2667 fscal = _mm_and_pd(fscal,cutoff_mask);
2669 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2671 /* Calculate temporary vectorial force */
2672 tx = _mm_mul_pd(fscal,dx33);
2673 ty = _mm_mul_pd(fscal,dy33);
2674 tz = _mm_mul_pd(fscal,dz33);
2676 /* Update vectorial force */
2677 fix3 = _mm_add_pd(fix3,tx);
2678 fiy3 = _mm_add_pd(fiy3,ty);
2679 fiz3 = _mm_add_pd(fiz3,tz);
2681 fjx3 = _mm_add_pd(fjx3,tx);
2682 fjy3 = _mm_add_pd(fjy3,ty);
2683 fjz3 = _mm_add_pd(fjz3,tz);
2687 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2689 /* Inner loop uses 384 flops */
2692 /* End of innermost loop */
2694 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2695 f+i_coord_offset,fshift+i_shift_offset);
2697 /* Increment number of inner iterations */
2698 inneriter += j_index_end - j_index_start;
2700 /* Outer loop uses 24 flops */
2703 /* Increment number of outer iterations */
2706 /* Update outer/inner flops */
2708 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*384);