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36 * Note: this file was generated by the GROMACS sse4_1_double kernel generator.
42 #include "../nb_kernel.h"
43 #include "types/simple.h"
44 #include "gromacs/math/vec.h"
47 #include "gromacs/simd/math_x86_sse4_1_double.h"
48 #include "kernelutil_x86_sse4_1_double.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomW4W4_VF_sse4_1_double
52 * Electrostatics interaction: Ewald
53 * VdW interaction: CubicSplineTable
54 * Geometry: Water4-Water4
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecEw_VdwCSTab_GeomW4W4_VF_sse4_1_double
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
75 int j_coord_offsetA,j_coord_offsetB;
76 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
78 real *shiftvec,*fshift,*x,*f;
79 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
81 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
83 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
85 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
87 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
88 int vdwjidx0A,vdwjidx0B;
89 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
90 int vdwjidx1A,vdwjidx1B;
91 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
92 int vdwjidx2A,vdwjidx2B;
93 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
94 int vdwjidx3A,vdwjidx3B;
95 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
96 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
97 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
98 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
99 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
100 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
101 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
102 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
103 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
104 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
105 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
106 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
109 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
112 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
113 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
115 __m128i ifour = _mm_set1_epi32(4);
116 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
119 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
121 __m128d dummy_mask,cutoff_mask;
122 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
123 __m128d one = _mm_set1_pd(1.0);
124 __m128d two = _mm_set1_pd(2.0);
130 jindex = nlist->jindex;
132 shiftidx = nlist->shift;
134 shiftvec = fr->shift_vec[0];
135 fshift = fr->fshift[0];
136 facel = _mm_set1_pd(fr->epsfac);
137 charge = mdatoms->chargeA;
138 nvdwtype = fr->ntype;
140 vdwtype = mdatoms->typeA;
142 vftab = kernel_data->table_vdw->data;
143 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
145 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
146 ewtab = fr->ic->tabq_coul_FDV0;
147 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
148 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
150 /* Setup water-specific parameters */
151 inr = nlist->iinr[0];
152 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
153 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
154 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
155 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
157 jq1 = _mm_set1_pd(charge[inr+1]);
158 jq2 = _mm_set1_pd(charge[inr+2]);
159 jq3 = _mm_set1_pd(charge[inr+3]);
160 vdwjidx0A = 2*vdwtype[inr+0];
161 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
162 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
163 qq11 = _mm_mul_pd(iq1,jq1);
164 qq12 = _mm_mul_pd(iq1,jq2);
165 qq13 = _mm_mul_pd(iq1,jq3);
166 qq21 = _mm_mul_pd(iq2,jq1);
167 qq22 = _mm_mul_pd(iq2,jq2);
168 qq23 = _mm_mul_pd(iq2,jq3);
169 qq31 = _mm_mul_pd(iq3,jq1);
170 qq32 = _mm_mul_pd(iq3,jq2);
171 qq33 = _mm_mul_pd(iq3,jq3);
173 /* Avoid stupid compiler warnings */
181 /* Start outer loop over neighborlists */
182 for(iidx=0; iidx<nri; iidx++)
184 /* Load shift vector for this list */
185 i_shift_offset = DIM*shiftidx[iidx];
187 /* Load limits for loop over neighbors */
188 j_index_start = jindex[iidx];
189 j_index_end = jindex[iidx+1];
191 /* Get outer coordinate index */
193 i_coord_offset = DIM*inr;
195 /* Load i particle coords and add shift vector */
196 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
197 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
199 fix0 = _mm_setzero_pd();
200 fiy0 = _mm_setzero_pd();
201 fiz0 = _mm_setzero_pd();
202 fix1 = _mm_setzero_pd();
203 fiy1 = _mm_setzero_pd();
204 fiz1 = _mm_setzero_pd();
205 fix2 = _mm_setzero_pd();
206 fiy2 = _mm_setzero_pd();
207 fiz2 = _mm_setzero_pd();
208 fix3 = _mm_setzero_pd();
209 fiy3 = _mm_setzero_pd();
210 fiz3 = _mm_setzero_pd();
212 /* Reset potential sums */
213 velecsum = _mm_setzero_pd();
214 vvdwsum = _mm_setzero_pd();
216 /* Start inner kernel loop */
217 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
220 /* Get j neighbor index, and coordinate index */
223 j_coord_offsetA = DIM*jnrA;
224 j_coord_offsetB = DIM*jnrB;
226 /* load j atom coordinates */
227 gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
228 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
229 &jy2,&jz2,&jx3,&jy3,&jz3);
231 /* Calculate displacement vector */
232 dx00 = _mm_sub_pd(ix0,jx0);
233 dy00 = _mm_sub_pd(iy0,jy0);
234 dz00 = _mm_sub_pd(iz0,jz0);
235 dx11 = _mm_sub_pd(ix1,jx1);
236 dy11 = _mm_sub_pd(iy1,jy1);
237 dz11 = _mm_sub_pd(iz1,jz1);
238 dx12 = _mm_sub_pd(ix1,jx2);
239 dy12 = _mm_sub_pd(iy1,jy2);
240 dz12 = _mm_sub_pd(iz1,jz2);
241 dx13 = _mm_sub_pd(ix1,jx3);
242 dy13 = _mm_sub_pd(iy1,jy3);
243 dz13 = _mm_sub_pd(iz1,jz3);
244 dx21 = _mm_sub_pd(ix2,jx1);
245 dy21 = _mm_sub_pd(iy2,jy1);
246 dz21 = _mm_sub_pd(iz2,jz1);
247 dx22 = _mm_sub_pd(ix2,jx2);
248 dy22 = _mm_sub_pd(iy2,jy2);
249 dz22 = _mm_sub_pd(iz2,jz2);
250 dx23 = _mm_sub_pd(ix2,jx3);
251 dy23 = _mm_sub_pd(iy2,jy3);
252 dz23 = _mm_sub_pd(iz2,jz3);
253 dx31 = _mm_sub_pd(ix3,jx1);
254 dy31 = _mm_sub_pd(iy3,jy1);
255 dz31 = _mm_sub_pd(iz3,jz1);
256 dx32 = _mm_sub_pd(ix3,jx2);
257 dy32 = _mm_sub_pd(iy3,jy2);
258 dz32 = _mm_sub_pd(iz3,jz2);
259 dx33 = _mm_sub_pd(ix3,jx3);
260 dy33 = _mm_sub_pd(iy3,jy3);
261 dz33 = _mm_sub_pd(iz3,jz3);
263 /* Calculate squared distance and things based on it */
264 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
265 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
266 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
267 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
268 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
269 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
270 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
271 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
272 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
273 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
275 rinv00 = gmx_mm_invsqrt_pd(rsq00);
276 rinv11 = gmx_mm_invsqrt_pd(rsq11);
277 rinv12 = gmx_mm_invsqrt_pd(rsq12);
278 rinv13 = gmx_mm_invsqrt_pd(rsq13);
279 rinv21 = gmx_mm_invsqrt_pd(rsq21);
280 rinv22 = gmx_mm_invsqrt_pd(rsq22);
281 rinv23 = gmx_mm_invsqrt_pd(rsq23);
282 rinv31 = gmx_mm_invsqrt_pd(rsq31);
283 rinv32 = gmx_mm_invsqrt_pd(rsq32);
284 rinv33 = gmx_mm_invsqrt_pd(rsq33);
286 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
287 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
288 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
289 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
290 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
291 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
292 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
293 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
294 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
296 fjx0 = _mm_setzero_pd();
297 fjy0 = _mm_setzero_pd();
298 fjz0 = _mm_setzero_pd();
299 fjx1 = _mm_setzero_pd();
300 fjy1 = _mm_setzero_pd();
301 fjz1 = _mm_setzero_pd();
302 fjx2 = _mm_setzero_pd();
303 fjy2 = _mm_setzero_pd();
304 fjz2 = _mm_setzero_pd();
305 fjx3 = _mm_setzero_pd();
306 fjy3 = _mm_setzero_pd();
307 fjz3 = _mm_setzero_pd();
309 /**************************
310 * CALCULATE INTERACTIONS *
311 **************************/
313 r00 = _mm_mul_pd(rsq00,rinv00);
315 /* Calculate table index by multiplying r with table scale and truncate to integer */
316 rt = _mm_mul_pd(r00,vftabscale);
317 vfitab = _mm_cvttpd_epi32(rt);
318 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
319 vfitab = _mm_slli_epi32(vfitab,3);
321 /* CUBIC SPLINE TABLE DISPERSION */
322 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
323 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
324 GMX_MM_TRANSPOSE2_PD(Y,F);
325 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
326 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
327 GMX_MM_TRANSPOSE2_PD(G,H);
328 Heps = _mm_mul_pd(vfeps,H);
329 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
330 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
331 vvdw6 = _mm_mul_pd(c6_00,VV);
332 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
333 fvdw6 = _mm_mul_pd(c6_00,FF);
335 /* CUBIC SPLINE TABLE REPULSION */
336 vfitab = _mm_add_epi32(vfitab,ifour);
337 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
338 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
339 GMX_MM_TRANSPOSE2_PD(Y,F);
340 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
341 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
342 GMX_MM_TRANSPOSE2_PD(G,H);
343 Heps = _mm_mul_pd(vfeps,H);
344 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
345 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
346 vvdw12 = _mm_mul_pd(c12_00,VV);
347 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
348 fvdw12 = _mm_mul_pd(c12_00,FF);
349 vvdw = _mm_add_pd(vvdw12,vvdw6);
350 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
352 /* Update potential sum for this i atom from the interaction with this j atom. */
353 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
357 /* Calculate temporary vectorial force */
358 tx = _mm_mul_pd(fscal,dx00);
359 ty = _mm_mul_pd(fscal,dy00);
360 tz = _mm_mul_pd(fscal,dz00);
362 /* Update vectorial force */
363 fix0 = _mm_add_pd(fix0,tx);
364 fiy0 = _mm_add_pd(fiy0,ty);
365 fiz0 = _mm_add_pd(fiz0,tz);
367 fjx0 = _mm_add_pd(fjx0,tx);
368 fjy0 = _mm_add_pd(fjy0,ty);
369 fjz0 = _mm_add_pd(fjz0,tz);
371 /**************************
372 * CALCULATE INTERACTIONS *
373 **************************/
375 r11 = _mm_mul_pd(rsq11,rinv11);
377 /* EWALD ELECTROSTATICS */
379 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
380 ewrt = _mm_mul_pd(r11,ewtabscale);
381 ewitab = _mm_cvttpd_epi32(ewrt);
382 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
383 ewitab = _mm_slli_epi32(ewitab,2);
384 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
385 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
386 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
387 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
388 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
389 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
390 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
391 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
392 velec = _mm_mul_pd(qq11,_mm_sub_pd(rinv11,velec));
393 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
395 /* Update potential sum for this i atom from the interaction with this j atom. */
396 velecsum = _mm_add_pd(velecsum,velec);
400 /* Calculate temporary vectorial force */
401 tx = _mm_mul_pd(fscal,dx11);
402 ty = _mm_mul_pd(fscal,dy11);
403 tz = _mm_mul_pd(fscal,dz11);
405 /* Update vectorial force */
406 fix1 = _mm_add_pd(fix1,tx);
407 fiy1 = _mm_add_pd(fiy1,ty);
408 fiz1 = _mm_add_pd(fiz1,tz);
410 fjx1 = _mm_add_pd(fjx1,tx);
411 fjy1 = _mm_add_pd(fjy1,ty);
412 fjz1 = _mm_add_pd(fjz1,tz);
414 /**************************
415 * CALCULATE INTERACTIONS *
416 **************************/
418 r12 = _mm_mul_pd(rsq12,rinv12);
420 /* EWALD ELECTROSTATICS */
422 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
423 ewrt = _mm_mul_pd(r12,ewtabscale);
424 ewitab = _mm_cvttpd_epi32(ewrt);
425 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
426 ewitab = _mm_slli_epi32(ewitab,2);
427 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
428 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
429 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
430 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
431 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
432 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
433 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
434 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
435 velec = _mm_mul_pd(qq12,_mm_sub_pd(rinv12,velec));
436 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
438 /* Update potential sum for this i atom from the interaction with this j atom. */
439 velecsum = _mm_add_pd(velecsum,velec);
443 /* Calculate temporary vectorial force */
444 tx = _mm_mul_pd(fscal,dx12);
445 ty = _mm_mul_pd(fscal,dy12);
446 tz = _mm_mul_pd(fscal,dz12);
448 /* Update vectorial force */
449 fix1 = _mm_add_pd(fix1,tx);
450 fiy1 = _mm_add_pd(fiy1,ty);
451 fiz1 = _mm_add_pd(fiz1,tz);
453 fjx2 = _mm_add_pd(fjx2,tx);
454 fjy2 = _mm_add_pd(fjy2,ty);
455 fjz2 = _mm_add_pd(fjz2,tz);
457 /**************************
458 * CALCULATE INTERACTIONS *
459 **************************/
461 r13 = _mm_mul_pd(rsq13,rinv13);
463 /* EWALD ELECTROSTATICS */
465 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
466 ewrt = _mm_mul_pd(r13,ewtabscale);
467 ewitab = _mm_cvttpd_epi32(ewrt);
468 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
469 ewitab = _mm_slli_epi32(ewitab,2);
470 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
471 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
472 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
473 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
474 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
475 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
476 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
477 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
478 velec = _mm_mul_pd(qq13,_mm_sub_pd(rinv13,velec));
479 felec = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
481 /* Update potential sum for this i atom from the interaction with this j atom. */
482 velecsum = _mm_add_pd(velecsum,velec);
486 /* Calculate temporary vectorial force */
487 tx = _mm_mul_pd(fscal,dx13);
488 ty = _mm_mul_pd(fscal,dy13);
489 tz = _mm_mul_pd(fscal,dz13);
491 /* Update vectorial force */
492 fix1 = _mm_add_pd(fix1,tx);
493 fiy1 = _mm_add_pd(fiy1,ty);
494 fiz1 = _mm_add_pd(fiz1,tz);
496 fjx3 = _mm_add_pd(fjx3,tx);
497 fjy3 = _mm_add_pd(fjy3,ty);
498 fjz3 = _mm_add_pd(fjz3,tz);
500 /**************************
501 * CALCULATE INTERACTIONS *
502 **************************/
504 r21 = _mm_mul_pd(rsq21,rinv21);
506 /* EWALD ELECTROSTATICS */
508 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
509 ewrt = _mm_mul_pd(r21,ewtabscale);
510 ewitab = _mm_cvttpd_epi32(ewrt);
511 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
512 ewitab = _mm_slli_epi32(ewitab,2);
513 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
514 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
515 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
516 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
517 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
518 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
519 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
520 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
521 velec = _mm_mul_pd(qq21,_mm_sub_pd(rinv21,velec));
522 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
524 /* Update potential sum for this i atom from the interaction with this j atom. */
525 velecsum = _mm_add_pd(velecsum,velec);
529 /* Calculate temporary vectorial force */
530 tx = _mm_mul_pd(fscal,dx21);
531 ty = _mm_mul_pd(fscal,dy21);
532 tz = _mm_mul_pd(fscal,dz21);
534 /* Update vectorial force */
535 fix2 = _mm_add_pd(fix2,tx);
536 fiy2 = _mm_add_pd(fiy2,ty);
537 fiz2 = _mm_add_pd(fiz2,tz);
539 fjx1 = _mm_add_pd(fjx1,tx);
540 fjy1 = _mm_add_pd(fjy1,ty);
541 fjz1 = _mm_add_pd(fjz1,tz);
543 /**************************
544 * CALCULATE INTERACTIONS *
545 **************************/
547 r22 = _mm_mul_pd(rsq22,rinv22);
549 /* EWALD ELECTROSTATICS */
551 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
552 ewrt = _mm_mul_pd(r22,ewtabscale);
553 ewitab = _mm_cvttpd_epi32(ewrt);
554 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
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(qq22,_mm_sub_pd(rinv22,velec));
565 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
567 /* Update potential sum for this i atom from the interaction with this j atom. */
568 velecsum = _mm_add_pd(velecsum,velec);
572 /* Calculate temporary vectorial force */
573 tx = _mm_mul_pd(fscal,dx22);
574 ty = _mm_mul_pd(fscal,dy22);
575 tz = _mm_mul_pd(fscal,dz22);
577 /* Update vectorial force */
578 fix2 = _mm_add_pd(fix2,tx);
579 fiy2 = _mm_add_pd(fiy2,ty);
580 fiz2 = _mm_add_pd(fiz2,tz);
582 fjx2 = _mm_add_pd(fjx2,tx);
583 fjy2 = _mm_add_pd(fjy2,ty);
584 fjz2 = _mm_add_pd(fjz2,tz);
586 /**************************
587 * CALCULATE INTERACTIONS *
588 **************************/
590 r23 = _mm_mul_pd(rsq23,rinv23);
592 /* EWALD ELECTROSTATICS */
594 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
595 ewrt = _mm_mul_pd(r23,ewtabscale);
596 ewitab = _mm_cvttpd_epi32(ewrt);
597 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
598 ewitab = _mm_slli_epi32(ewitab,2);
599 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
600 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
601 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
602 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
603 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
604 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
605 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
606 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
607 velec = _mm_mul_pd(qq23,_mm_sub_pd(rinv23,velec));
608 felec = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
610 /* Update potential sum for this i atom from the interaction with this j atom. */
611 velecsum = _mm_add_pd(velecsum,velec);
615 /* Calculate temporary vectorial force */
616 tx = _mm_mul_pd(fscal,dx23);
617 ty = _mm_mul_pd(fscal,dy23);
618 tz = _mm_mul_pd(fscal,dz23);
620 /* Update vectorial force */
621 fix2 = _mm_add_pd(fix2,tx);
622 fiy2 = _mm_add_pd(fiy2,ty);
623 fiz2 = _mm_add_pd(fiz2,tz);
625 fjx3 = _mm_add_pd(fjx3,tx);
626 fjy3 = _mm_add_pd(fjy3,ty);
627 fjz3 = _mm_add_pd(fjz3,tz);
629 /**************************
630 * CALCULATE INTERACTIONS *
631 **************************/
633 r31 = _mm_mul_pd(rsq31,rinv31);
635 /* EWALD ELECTROSTATICS */
637 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
638 ewrt = _mm_mul_pd(r31,ewtabscale);
639 ewitab = _mm_cvttpd_epi32(ewrt);
640 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
641 ewitab = _mm_slli_epi32(ewitab,2);
642 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
643 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
644 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
645 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
646 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
647 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
648 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
649 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
650 velec = _mm_mul_pd(qq31,_mm_sub_pd(rinv31,velec));
651 felec = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
653 /* Update potential sum for this i atom from the interaction with this j atom. */
654 velecsum = _mm_add_pd(velecsum,velec);
658 /* Calculate temporary vectorial force */
659 tx = _mm_mul_pd(fscal,dx31);
660 ty = _mm_mul_pd(fscal,dy31);
661 tz = _mm_mul_pd(fscal,dz31);
663 /* Update vectorial force */
664 fix3 = _mm_add_pd(fix3,tx);
665 fiy3 = _mm_add_pd(fiy3,ty);
666 fiz3 = _mm_add_pd(fiz3,tz);
668 fjx1 = _mm_add_pd(fjx1,tx);
669 fjy1 = _mm_add_pd(fjy1,ty);
670 fjz1 = _mm_add_pd(fjz1,tz);
672 /**************************
673 * CALCULATE INTERACTIONS *
674 **************************/
676 r32 = _mm_mul_pd(rsq32,rinv32);
678 /* EWALD ELECTROSTATICS */
680 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
681 ewrt = _mm_mul_pd(r32,ewtabscale);
682 ewitab = _mm_cvttpd_epi32(ewrt);
683 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
684 ewitab = _mm_slli_epi32(ewitab,2);
685 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
686 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
687 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
688 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
689 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
690 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
691 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
692 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
693 velec = _mm_mul_pd(qq32,_mm_sub_pd(rinv32,velec));
694 felec = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
696 /* Update potential sum for this i atom from the interaction with this j atom. */
697 velecsum = _mm_add_pd(velecsum,velec);
701 /* Calculate temporary vectorial force */
702 tx = _mm_mul_pd(fscal,dx32);
703 ty = _mm_mul_pd(fscal,dy32);
704 tz = _mm_mul_pd(fscal,dz32);
706 /* Update vectorial force */
707 fix3 = _mm_add_pd(fix3,tx);
708 fiy3 = _mm_add_pd(fiy3,ty);
709 fiz3 = _mm_add_pd(fiz3,tz);
711 fjx2 = _mm_add_pd(fjx2,tx);
712 fjy2 = _mm_add_pd(fjy2,ty);
713 fjz2 = _mm_add_pd(fjz2,tz);
715 /**************************
716 * CALCULATE INTERACTIONS *
717 **************************/
719 r33 = _mm_mul_pd(rsq33,rinv33);
721 /* EWALD ELECTROSTATICS */
723 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
724 ewrt = _mm_mul_pd(r33,ewtabscale);
725 ewitab = _mm_cvttpd_epi32(ewrt);
726 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
727 ewitab = _mm_slli_epi32(ewitab,2);
728 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
729 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
730 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
731 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
732 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
733 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
734 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
735 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
736 velec = _mm_mul_pd(qq33,_mm_sub_pd(rinv33,velec));
737 felec = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
739 /* Update potential sum for this i atom from the interaction with this j atom. */
740 velecsum = _mm_add_pd(velecsum,velec);
744 /* Calculate temporary vectorial force */
745 tx = _mm_mul_pd(fscal,dx33);
746 ty = _mm_mul_pd(fscal,dy33);
747 tz = _mm_mul_pd(fscal,dz33);
749 /* Update vectorial force */
750 fix3 = _mm_add_pd(fix3,tx);
751 fiy3 = _mm_add_pd(fiy3,ty);
752 fiz3 = _mm_add_pd(fiz3,tz);
754 fjx3 = _mm_add_pd(fjx3,tx);
755 fjy3 = _mm_add_pd(fjy3,ty);
756 fjz3 = _mm_add_pd(fjz3,tz);
758 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);
760 /* Inner loop uses 428 flops */
767 j_coord_offsetA = DIM*jnrA;
769 /* load j atom coordinates */
770 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
771 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
772 &jy2,&jz2,&jx3,&jy3,&jz3);
774 /* Calculate displacement vector */
775 dx00 = _mm_sub_pd(ix0,jx0);
776 dy00 = _mm_sub_pd(iy0,jy0);
777 dz00 = _mm_sub_pd(iz0,jz0);
778 dx11 = _mm_sub_pd(ix1,jx1);
779 dy11 = _mm_sub_pd(iy1,jy1);
780 dz11 = _mm_sub_pd(iz1,jz1);
781 dx12 = _mm_sub_pd(ix1,jx2);
782 dy12 = _mm_sub_pd(iy1,jy2);
783 dz12 = _mm_sub_pd(iz1,jz2);
784 dx13 = _mm_sub_pd(ix1,jx3);
785 dy13 = _mm_sub_pd(iy1,jy3);
786 dz13 = _mm_sub_pd(iz1,jz3);
787 dx21 = _mm_sub_pd(ix2,jx1);
788 dy21 = _mm_sub_pd(iy2,jy1);
789 dz21 = _mm_sub_pd(iz2,jz1);
790 dx22 = _mm_sub_pd(ix2,jx2);
791 dy22 = _mm_sub_pd(iy2,jy2);
792 dz22 = _mm_sub_pd(iz2,jz2);
793 dx23 = _mm_sub_pd(ix2,jx3);
794 dy23 = _mm_sub_pd(iy2,jy3);
795 dz23 = _mm_sub_pd(iz2,jz3);
796 dx31 = _mm_sub_pd(ix3,jx1);
797 dy31 = _mm_sub_pd(iy3,jy1);
798 dz31 = _mm_sub_pd(iz3,jz1);
799 dx32 = _mm_sub_pd(ix3,jx2);
800 dy32 = _mm_sub_pd(iy3,jy2);
801 dz32 = _mm_sub_pd(iz3,jz2);
802 dx33 = _mm_sub_pd(ix3,jx3);
803 dy33 = _mm_sub_pd(iy3,jy3);
804 dz33 = _mm_sub_pd(iz3,jz3);
806 /* Calculate squared distance and things based on it */
807 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
808 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
809 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
810 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
811 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
812 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
813 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
814 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
815 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
816 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
818 rinv00 = gmx_mm_invsqrt_pd(rsq00);
819 rinv11 = gmx_mm_invsqrt_pd(rsq11);
820 rinv12 = gmx_mm_invsqrt_pd(rsq12);
821 rinv13 = gmx_mm_invsqrt_pd(rsq13);
822 rinv21 = gmx_mm_invsqrt_pd(rsq21);
823 rinv22 = gmx_mm_invsqrt_pd(rsq22);
824 rinv23 = gmx_mm_invsqrt_pd(rsq23);
825 rinv31 = gmx_mm_invsqrt_pd(rsq31);
826 rinv32 = gmx_mm_invsqrt_pd(rsq32);
827 rinv33 = gmx_mm_invsqrt_pd(rsq33);
829 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
830 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
831 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
832 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
833 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
834 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
835 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
836 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
837 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
839 fjx0 = _mm_setzero_pd();
840 fjy0 = _mm_setzero_pd();
841 fjz0 = _mm_setzero_pd();
842 fjx1 = _mm_setzero_pd();
843 fjy1 = _mm_setzero_pd();
844 fjz1 = _mm_setzero_pd();
845 fjx2 = _mm_setzero_pd();
846 fjy2 = _mm_setzero_pd();
847 fjz2 = _mm_setzero_pd();
848 fjx3 = _mm_setzero_pd();
849 fjy3 = _mm_setzero_pd();
850 fjz3 = _mm_setzero_pd();
852 /**************************
853 * CALCULATE INTERACTIONS *
854 **************************/
856 r00 = _mm_mul_pd(rsq00,rinv00);
858 /* Calculate table index by multiplying r with table scale and truncate to integer */
859 rt = _mm_mul_pd(r00,vftabscale);
860 vfitab = _mm_cvttpd_epi32(rt);
861 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
862 vfitab = _mm_slli_epi32(vfitab,3);
864 /* CUBIC SPLINE TABLE DISPERSION */
865 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
866 F = _mm_setzero_pd();
867 GMX_MM_TRANSPOSE2_PD(Y,F);
868 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
869 H = _mm_setzero_pd();
870 GMX_MM_TRANSPOSE2_PD(G,H);
871 Heps = _mm_mul_pd(vfeps,H);
872 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
873 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
874 vvdw6 = _mm_mul_pd(c6_00,VV);
875 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
876 fvdw6 = _mm_mul_pd(c6_00,FF);
878 /* CUBIC SPLINE TABLE REPULSION */
879 vfitab = _mm_add_epi32(vfitab,ifour);
880 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
881 F = _mm_setzero_pd();
882 GMX_MM_TRANSPOSE2_PD(Y,F);
883 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
884 H = _mm_setzero_pd();
885 GMX_MM_TRANSPOSE2_PD(G,H);
886 Heps = _mm_mul_pd(vfeps,H);
887 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
888 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
889 vvdw12 = _mm_mul_pd(c12_00,VV);
890 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
891 fvdw12 = _mm_mul_pd(c12_00,FF);
892 vvdw = _mm_add_pd(vvdw12,vvdw6);
893 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
895 /* Update potential sum for this i atom from the interaction with this j atom. */
896 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
897 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
901 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
903 /* Calculate temporary vectorial force */
904 tx = _mm_mul_pd(fscal,dx00);
905 ty = _mm_mul_pd(fscal,dy00);
906 tz = _mm_mul_pd(fscal,dz00);
908 /* Update vectorial force */
909 fix0 = _mm_add_pd(fix0,tx);
910 fiy0 = _mm_add_pd(fiy0,ty);
911 fiz0 = _mm_add_pd(fiz0,tz);
913 fjx0 = _mm_add_pd(fjx0,tx);
914 fjy0 = _mm_add_pd(fjy0,ty);
915 fjz0 = _mm_add_pd(fjz0,tz);
917 /**************************
918 * CALCULATE INTERACTIONS *
919 **************************/
921 r11 = _mm_mul_pd(rsq11,rinv11);
923 /* EWALD ELECTROSTATICS */
925 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
926 ewrt = _mm_mul_pd(r11,ewtabscale);
927 ewitab = _mm_cvttpd_epi32(ewrt);
928 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
929 ewitab = _mm_slli_epi32(ewitab,2);
930 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
931 ewtabD = _mm_setzero_pd();
932 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
933 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
934 ewtabFn = _mm_setzero_pd();
935 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
936 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
937 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
938 velec = _mm_mul_pd(qq11,_mm_sub_pd(rinv11,velec));
939 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
941 /* Update potential sum for this i atom from the interaction with this j atom. */
942 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
943 velecsum = _mm_add_pd(velecsum,velec);
947 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
949 /* Calculate temporary vectorial force */
950 tx = _mm_mul_pd(fscal,dx11);
951 ty = _mm_mul_pd(fscal,dy11);
952 tz = _mm_mul_pd(fscal,dz11);
954 /* Update vectorial force */
955 fix1 = _mm_add_pd(fix1,tx);
956 fiy1 = _mm_add_pd(fiy1,ty);
957 fiz1 = _mm_add_pd(fiz1,tz);
959 fjx1 = _mm_add_pd(fjx1,tx);
960 fjy1 = _mm_add_pd(fjy1,ty);
961 fjz1 = _mm_add_pd(fjz1,tz);
963 /**************************
964 * CALCULATE INTERACTIONS *
965 **************************/
967 r12 = _mm_mul_pd(rsq12,rinv12);
969 /* EWALD ELECTROSTATICS */
971 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
972 ewrt = _mm_mul_pd(r12,ewtabscale);
973 ewitab = _mm_cvttpd_epi32(ewrt);
974 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
975 ewitab = _mm_slli_epi32(ewitab,2);
976 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
977 ewtabD = _mm_setzero_pd();
978 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
979 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
980 ewtabFn = _mm_setzero_pd();
981 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
982 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
983 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
984 velec = _mm_mul_pd(qq12,_mm_sub_pd(rinv12,velec));
985 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
987 /* Update potential sum for this i atom from the interaction with this j atom. */
988 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
989 velecsum = _mm_add_pd(velecsum,velec);
993 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
995 /* Calculate temporary vectorial force */
996 tx = _mm_mul_pd(fscal,dx12);
997 ty = _mm_mul_pd(fscal,dy12);
998 tz = _mm_mul_pd(fscal,dz12);
1000 /* Update vectorial force */
1001 fix1 = _mm_add_pd(fix1,tx);
1002 fiy1 = _mm_add_pd(fiy1,ty);
1003 fiz1 = _mm_add_pd(fiz1,tz);
1005 fjx2 = _mm_add_pd(fjx2,tx);
1006 fjy2 = _mm_add_pd(fjy2,ty);
1007 fjz2 = _mm_add_pd(fjz2,tz);
1009 /**************************
1010 * CALCULATE INTERACTIONS *
1011 **************************/
1013 r13 = _mm_mul_pd(rsq13,rinv13);
1015 /* EWALD ELECTROSTATICS */
1017 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1018 ewrt = _mm_mul_pd(r13,ewtabscale);
1019 ewitab = _mm_cvttpd_epi32(ewrt);
1020 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1021 ewitab = _mm_slli_epi32(ewitab,2);
1022 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1023 ewtabD = _mm_setzero_pd();
1024 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1025 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1026 ewtabFn = _mm_setzero_pd();
1027 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1028 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1029 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1030 velec = _mm_mul_pd(qq13,_mm_sub_pd(rinv13,velec));
1031 felec = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
1033 /* Update potential sum for this i atom from the interaction with this j atom. */
1034 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1035 velecsum = _mm_add_pd(velecsum,velec);
1039 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1041 /* Calculate temporary vectorial force */
1042 tx = _mm_mul_pd(fscal,dx13);
1043 ty = _mm_mul_pd(fscal,dy13);
1044 tz = _mm_mul_pd(fscal,dz13);
1046 /* Update vectorial force */
1047 fix1 = _mm_add_pd(fix1,tx);
1048 fiy1 = _mm_add_pd(fiy1,ty);
1049 fiz1 = _mm_add_pd(fiz1,tz);
1051 fjx3 = _mm_add_pd(fjx3,tx);
1052 fjy3 = _mm_add_pd(fjy3,ty);
1053 fjz3 = _mm_add_pd(fjz3,tz);
1055 /**************************
1056 * CALCULATE INTERACTIONS *
1057 **************************/
1059 r21 = _mm_mul_pd(rsq21,rinv21);
1061 /* EWALD ELECTROSTATICS */
1063 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1064 ewrt = _mm_mul_pd(r21,ewtabscale);
1065 ewitab = _mm_cvttpd_epi32(ewrt);
1066 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1067 ewitab = _mm_slli_epi32(ewitab,2);
1068 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1069 ewtabD = _mm_setzero_pd();
1070 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1071 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1072 ewtabFn = _mm_setzero_pd();
1073 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1074 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1075 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1076 velec = _mm_mul_pd(qq21,_mm_sub_pd(rinv21,velec));
1077 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
1079 /* Update potential sum for this i atom from the interaction with this j atom. */
1080 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1081 velecsum = _mm_add_pd(velecsum,velec);
1085 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1087 /* Calculate temporary vectorial force */
1088 tx = _mm_mul_pd(fscal,dx21);
1089 ty = _mm_mul_pd(fscal,dy21);
1090 tz = _mm_mul_pd(fscal,dz21);
1092 /* Update vectorial force */
1093 fix2 = _mm_add_pd(fix2,tx);
1094 fiy2 = _mm_add_pd(fiy2,ty);
1095 fiz2 = _mm_add_pd(fiz2,tz);
1097 fjx1 = _mm_add_pd(fjx1,tx);
1098 fjy1 = _mm_add_pd(fjy1,ty);
1099 fjz1 = _mm_add_pd(fjz1,tz);
1101 /**************************
1102 * CALCULATE INTERACTIONS *
1103 **************************/
1105 r22 = _mm_mul_pd(rsq22,rinv22);
1107 /* EWALD ELECTROSTATICS */
1109 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1110 ewrt = _mm_mul_pd(r22,ewtabscale);
1111 ewitab = _mm_cvttpd_epi32(ewrt);
1112 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1113 ewitab = _mm_slli_epi32(ewitab,2);
1114 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1115 ewtabD = _mm_setzero_pd();
1116 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1117 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1118 ewtabFn = _mm_setzero_pd();
1119 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1120 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1121 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1122 velec = _mm_mul_pd(qq22,_mm_sub_pd(rinv22,velec));
1123 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
1125 /* Update potential sum for this i atom from the interaction with this j atom. */
1126 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1127 velecsum = _mm_add_pd(velecsum,velec);
1131 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1133 /* Calculate temporary vectorial force */
1134 tx = _mm_mul_pd(fscal,dx22);
1135 ty = _mm_mul_pd(fscal,dy22);
1136 tz = _mm_mul_pd(fscal,dz22);
1138 /* Update vectorial force */
1139 fix2 = _mm_add_pd(fix2,tx);
1140 fiy2 = _mm_add_pd(fiy2,ty);
1141 fiz2 = _mm_add_pd(fiz2,tz);
1143 fjx2 = _mm_add_pd(fjx2,tx);
1144 fjy2 = _mm_add_pd(fjy2,ty);
1145 fjz2 = _mm_add_pd(fjz2,tz);
1147 /**************************
1148 * CALCULATE INTERACTIONS *
1149 **************************/
1151 r23 = _mm_mul_pd(rsq23,rinv23);
1153 /* EWALD ELECTROSTATICS */
1155 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1156 ewrt = _mm_mul_pd(r23,ewtabscale);
1157 ewitab = _mm_cvttpd_epi32(ewrt);
1158 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1159 ewitab = _mm_slli_epi32(ewitab,2);
1160 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1161 ewtabD = _mm_setzero_pd();
1162 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1163 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1164 ewtabFn = _mm_setzero_pd();
1165 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1166 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1167 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1168 velec = _mm_mul_pd(qq23,_mm_sub_pd(rinv23,velec));
1169 felec = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
1171 /* Update potential sum for this i atom from the interaction with this j atom. */
1172 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1173 velecsum = _mm_add_pd(velecsum,velec);
1177 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1179 /* Calculate temporary vectorial force */
1180 tx = _mm_mul_pd(fscal,dx23);
1181 ty = _mm_mul_pd(fscal,dy23);
1182 tz = _mm_mul_pd(fscal,dz23);
1184 /* Update vectorial force */
1185 fix2 = _mm_add_pd(fix2,tx);
1186 fiy2 = _mm_add_pd(fiy2,ty);
1187 fiz2 = _mm_add_pd(fiz2,tz);
1189 fjx3 = _mm_add_pd(fjx3,tx);
1190 fjy3 = _mm_add_pd(fjy3,ty);
1191 fjz3 = _mm_add_pd(fjz3,tz);
1193 /**************************
1194 * CALCULATE INTERACTIONS *
1195 **************************/
1197 r31 = _mm_mul_pd(rsq31,rinv31);
1199 /* EWALD ELECTROSTATICS */
1201 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1202 ewrt = _mm_mul_pd(r31,ewtabscale);
1203 ewitab = _mm_cvttpd_epi32(ewrt);
1204 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1205 ewitab = _mm_slli_epi32(ewitab,2);
1206 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1207 ewtabD = _mm_setzero_pd();
1208 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1209 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1210 ewtabFn = _mm_setzero_pd();
1211 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1212 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1213 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1214 velec = _mm_mul_pd(qq31,_mm_sub_pd(rinv31,velec));
1215 felec = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
1217 /* Update potential sum for this i atom from the interaction with this j atom. */
1218 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1219 velecsum = _mm_add_pd(velecsum,velec);
1223 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1225 /* Calculate temporary vectorial force */
1226 tx = _mm_mul_pd(fscal,dx31);
1227 ty = _mm_mul_pd(fscal,dy31);
1228 tz = _mm_mul_pd(fscal,dz31);
1230 /* Update vectorial force */
1231 fix3 = _mm_add_pd(fix3,tx);
1232 fiy3 = _mm_add_pd(fiy3,ty);
1233 fiz3 = _mm_add_pd(fiz3,tz);
1235 fjx1 = _mm_add_pd(fjx1,tx);
1236 fjy1 = _mm_add_pd(fjy1,ty);
1237 fjz1 = _mm_add_pd(fjz1,tz);
1239 /**************************
1240 * CALCULATE INTERACTIONS *
1241 **************************/
1243 r32 = _mm_mul_pd(rsq32,rinv32);
1245 /* EWALD ELECTROSTATICS */
1247 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1248 ewrt = _mm_mul_pd(r32,ewtabscale);
1249 ewitab = _mm_cvttpd_epi32(ewrt);
1250 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1251 ewitab = _mm_slli_epi32(ewitab,2);
1252 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1253 ewtabD = _mm_setzero_pd();
1254 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1255 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1256 ewtabFn = _mm_setzero_pd();
1257 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1258 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1259 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1260 velec = _mm_mul_pd(qq32,_mm_sub_pd(rinv32,velec));
1261 felec = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
1263 /* Update potential sum for this i atom from the interaction with this j atom. */
1264 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1265 velecsum = _mm_add_pd(velecsum,velec);
1269 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1271 /* Calculate temporary vectorial force */
1272 tx = _mm_mul_pd(fscal,dx32);
1273 ty = _mm_mul_pd(fscal,dy32);
1274 tz = _mm_mul_pd(fscal,dz32);
1276 /* Update vectorial force */
1277 fix3 = _mm_add_pd(fix3,tx);
1278 fiy3 = _mm_add_pd(fiy3,ty);
1279 fiz3 = _mm_add_pd(fiz3,tz);
1281 fjx2 = _mm_add_pd(fjx2,tx);
1282 fjy2 = _mm_add_pd(fjy2,ty);
1283 fjz2 = _mm_add_pd(fjz2,tz);
1285 /**************************
1286 * CALCULATE INTERACTIONS *
1287 **************************/
1289 r33 = _mm_mul_pd(rsq33,rinv33);
1291 /* EWALD ELECTROSTATICS */
1293 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1294 ewrt = _mm_mul_pd(r33,ewtabscale);
1295 ewitab = _mm_cvttpd_epi32(ewrt);
1296 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1297 ewitab = _mm_slli_epi32(ewitab,2);
1298 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1299 ewtabD = _mm_setzero_pd();
1300 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1301 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1302 ewtabFn = _mm_setzero_pd();
1303 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1304 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1305 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1306 velec = _mm_mul_pd(qq33,_mm_sub_pd(rinv33,velec));
1307 felec = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
1309 /* Update potential sum for this i atom from the interaction with this j atom. */
1310 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1311 velecsum = _mm_add_pd(velecsum,velec);
1315 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1317 /* Calculate temporary vectorial force */
1318 tx = _mm_mul_pd(fscal,dx33);
1319 ty = _mm_mul_pd(fscal,dy33);
1320 tz = _mm_mul_pd(fscal,dz33);
1322 /* Update vectorial force */
1323 fix3 = _mm_add_pd(fix3,tx);
1324 fiy3 = _mm_add_pd(fiy3,ty);
1325 fiz3 = _mm_add_pd(fiz3,tz);
1327 fjx3 = _mm_add_pd(fjx3,tx);
1328 fjy3 = _mm_add_pd(fjy3,ty);
1329 fjz3 = _mm_add_pd(fjz3,tz);
1331 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1333 /* Inner loop uses 428 flops */
1336 /* End of innermost loop */
1338 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1339 f+i_coord_offset,fshift+i_shift_offset);
1342 /* Update potential energies */
1343 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1344 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1346 /* Increment number of inner iterations */
1347 inneriter += j_index_end - j_index_start;
1349 /* Outer loop uses 26 flops */
1352 /* Increment number of outer iterations */
1355 /* Update outer/inner flops */
1357 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*428);
1360 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomW4W4_F_sse4_1_double
1361 * Electrostatics interaction: Ewald
1362 * VdW interaction: CubicSplineTable
1363 * Geometry: Water4-Water4
1364 * Calculate force/pot: Force
1367 nb_kernel_ElecEw_VdwCSTab_GeomW4W4_F_sse4_1_double
1368 (t_nblist * gmx_restrict nlist,
1369 rvec * gmx_restrict xx,
1370 rvec * gmx_restrict ff,
1371 t_forcerec * gmx_restrict fr,
1372 t_mdatoms * gmx_restrict mdatoms,
1373 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1374 t_nrnb * gmx_restrict nrnb)
1376 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1377 * just 0 for non-waters.
1378 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1379 * jnr indices corresponding to data put in the four positions in the SIMD register.
1381 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1382 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1384 int j_coord_offsetA,j_coord_offsetB;
1385 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1386 real rcutoff_scalar;
1387 real *shiftvec,*fshift,*x,*f;
1388 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1390 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1392 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1394 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1396 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1397 int vdwjidx0A,vdwjidx0B;
1398 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1399 int vdwjidx1A,vdwjidx1B;
1400 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1401 int vdwjidx2A,vdwjidx2B;
1402 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1403 int vdwjidx3A,vdwjidx3B;
1404 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1405 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1406 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1407 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1408 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1409 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1410 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1411 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1412 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1413 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1414 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1415 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
1418 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1421 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
1422 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
1424 __m128i ifour = _mm_set1_epi32(4);
1425 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1428 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1430 __m128d dummy_mask,cutoff_mask;
1431 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1432 __m128d one = _mm_set1_pd(1.0);
1433 __m128d two = _mm_set1_pd(2.0);
1439 jindex = nlist->jindex;
1441 shiftidx = nlist->shift;
1443 shiftvec = fr->shift_vec[0];
1444 fshift = fr->fshift[0];
1445 facel = _mm_set1_pd(fr->epsfac);
1446 charge = mdatoms->chargeA;
1447 nvdwtype = fr->ntype;
1448 vdwparam = fr->nbfp;
1449 vdwtype = mdatoms->typeA;
1451 vftab = kernel_data->table_vdw->data;
1452 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
1454 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
1455 ewtab = fr->ic->tabq_coul_F;
1456 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
1457 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
1459 /* Setup water-specific parameters */
1460 inr = nlist->iinr[0];
1461 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1462 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1463 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
1464 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1466 jq1 = _mm_set1_pd(charge[inr+1]);
1467 jq2 = _mm_set1_pd(charge[inr+2]);
1468 jq3 = _mm_set1_pd(charge[inr+3]);
1469 vdwjidx0A = 2*vdwtype[inr+0];
1470 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1471 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1472 qq11 = _mm_mul_pd(iq1,jq1);
1473 qq12 = _mm_mul_pd(iq1,jq2);
1474 qq13 = _mm_mul_pd(iq1,jq3);
1475 qq21 = _mm_mul_pd(iq2,jq1);
1476 qq22 = _mm_mul_pd(iq2,jq2);
1477 qq23 = _mm_mul_pd(iq2,jq3);
1478 qq31 = _mm_mul_pd(iq3,jq1);
1479 qq32 = _mm_mul_pd(iq3,jq2);
1480 qq33 = _mm_mul_pd(iq3,jq3);
1482 /* Avoid stupid compiler warnings */
1484 j_coord_offsetA = 0;
1485 j_coord_offsetB = 0;
1490 /* Start outer loop over neighborlists */
1491 for(iidx=0; iidx<nri; iidx++)
1493 /* Load shift vector for this list */
1494 i_shift_offset = DIM*shiftidx[iidx];
1496 /* Load limits for loop over neighbors */
1497 j_index_start = jindex[iidx];
1498 j_index_end = jindex[iidx+1];
1500 /* Get outer coordinate index */
1502 i_coord_offset = DIM*inr;
1504 /* Load i particle coords and add shift vector */
1505 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1506 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1508 fix0 = _mm_setzero_pd();
1509 fiy0 = _mm_setzero_pd();
1510 fiz0 = _mm_setzero_pd();
1511 fix1 = _mm_setzero_pd();
1512 fiy1 = _mm_setzero_pd();
1513 fiz1 = _mm_setzero_pd();
1514 fix2 = _mm_setzero_pd();
1515 fiy2 = _mm_setzero_pd();
1516 fiz2 = _mm_setzero_pd();
1517 fix3 = _mm_setzero_pd();
1518 fiy3 = _mm_setzero_pd();
1519 fiz3 = _mm_setzero_pd();
1521 /* Start inner kernel loop */
1522 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1525 /* Get j neighbor index, and coordinate index */
1527 jnrB = jjnr[jidx+1];
1528 j_coord_offsetA = DIM*jnrA;
1529 j_coord_offsetB = DIM*jnrB;
1531 /* load j atom coordinates */
1532 gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1533 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1534 &jy2,&jz2,&jx3,&jy3,&jz3);
1536 /* Calculate displacement vector */
1537 dx00 = _mm_sub_pd(ix0,jx0);
1538 dy00 = _mm_sub_pd(iy0,jy0);
1539 dz00 = _mm_sub_pd(iz0,jz0);
1540 dx11 = _mm_sub_pd(ix1,jx1);
1541 dy11 = _mm_sub_pd(iy1,jy1);
1542 dz11 = _mm_sub_pd(iz1,jz1);
1543 dx12 = _mm_sub_pd(ix1,jx2);
1544 dy12 = _mm_sub_pd(iy1,jy2);
1545 dz12 = _mm_sub_pd(iz1,jz2);
1546 dx13 = _mm_sub_pd(ix1,jx3);
1547 dy13 = _mm_sub_pd(iy1,jy3);
1548 dz13 = _mm_sub_pd(iz1,jz3);
1549 dx21 = _mm_sub_pd(ix2,jx1);
1550 dy21 = _mm_sub_pd(iy2,jy1);
1551 dz21 = _mm_sub_pd(iz2,jz1);
1552 dx22 = _mm_sub_pd(ix2,jx2);
1553 dy22 = _mm_sub_pd(iy2,jy2);
1554 dz22 = _mm_sub_pd(iz2,jz2);
1555 dx23 = _mm_sub_pd(ix2,jx3);
1556 dy23 = _mm_sub_pd(iy2,jy3);
1557 dz23 = _mm_sub_pd(iz2,jz3);
1558 dx31 = _mm_sub_pd(ix3,jx1);
1559 dy31 = _mm_sub_pd(iy3,jy1);
1560 dz31 = _mm_sub_pd(iz3,jz1);
1561 dx32 = _mm_sub_pd(ix3,jx2);
1562 dy32 = _mm_sub_pd(iy3,jy2);
1563 dz32 = _mm_sub_pd(iz3,jz2);
1564 dx33 = _mm_sub_pd(ix3,jx3);
1565 dy33 = _mm_sub_pd(iy3,jy3);
1566 dz33 = _mm_sub_pd(iz3,jz3);
1568 /* Calculate squared distance and things based on it */
1569 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1570 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1571 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1572 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1573 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1574 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1575 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1576 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1577 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1578 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1580 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1581 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1582 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1583 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1584 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1585 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1586 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1587 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1588 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1589 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1591 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1592 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1593 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1594 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1595 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1596 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1597 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1598 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1599 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1601 fjx0 = _mm_setzero_pd();
1602 fjy0 = _mm_setzero_pd();
1603 fjz0 = _mm_setzero_pd();
1604 fjx1 = _mm_setzero_pd();
1605 fjy1 = _mm_setzero_pd();
1606 fjz1 = _mm_setzero_pd();
1607 fjx2 = _mm_setzero_pd();
1608 fjy2 = _mm_setzero_pd();
1609 fjz2 = _mm_setzero_pd();
1610 fjx3 = _mm_setzero_pd();
1611 fjy3 = _mm_setzero_pd();
1612 fjz3 = _mm_setzero_pd();
1614 /**************************
1615 * CALCULATE INTERACTIONS *
1616 **************************/
1618 r00 = _mm_mul_pd(rsq00,rinv00);
1620 /* Calculate table index by multiplying r with table scale and truncate to integer */
1621 rt = _mm_mul_pd(r00,vftabscale);
1622 vfitab = _mm_cvttpd_epi32(rt);
1623 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1624 vfitab = _mm_slli_epi32(vfitab,3);
1626 /* CUBIC SPLINE TABLE DISPERSION */
1627 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1628 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1629 GMX_MM_TRANSPOSE2_PD(Y,F);
1630 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1631 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1632 GMX_MM_TRANSPOSE2_PD(G,H);
1633 Heps = _mm_mul_pd(vfeps,H);
1634 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1635 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1636 fvdw6 = _mm_mul_pd(c6_00,FF);
1638 /* CUBIC SPLINE TABLE REPULSION */
1639 vfitab = _mm_add_epi32(vfitab,ifour);
1640 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1641 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1642 GMX_MM_TRANSPOSE2_PD(Y,F);
1643 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1644 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1645 GMX_MM_TRANSPOSE2_PD(G,H);
1646 Heps = _mm_mul_pd(vfeps,H);
1647 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1648 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1649 fvdw12 = _mm_mul_pd(c12_00,FF);
1650 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
1654 /* Calculate temporary vectorial force */
1655 tx = _mm_mul_pd(fscal,dx00);
1656 ty = _mm_mul_pd(fscal,dy00);
1657 tz = _mm_mul_pd(fscal,dz00);
1659 /* Update vectorial force */
1660 fix0 = _mm_add_pd(fix0,tx);
1661 fiy0 = _mm_add_pd(fiy0,ty);
1662 fiz0 = _mm_add_pd(fiz0,tz);
1664 fjx0 = _mm_add_pd(fjx0,tx);
1665 fjy0 = _mm_add_pd(fjy0,ty);
1666 fjz0 = _mm_add_pd(fjz0,tz);
1668 /**************************
1669 * CALCULATE INTERACTIONS *
1670 **************************/
1672 r11 = _mm_mul_pd(rsq11,rinv11);
1674 /* EWALD ELECTROSTATICS */
1676 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1677 ewrt = _mm_mul_pd(r11,ewtabscale);
1678 ewitab = _mm_cvttpd_epi32(ewrt);
1679 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1680 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1682 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1683 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
1687 /* Calculate temporary vectorial force */
1688 tx = _mm_mul_pd(fscal,dx11);
1689 ty = _mm_mul_pd(fscal,dy11);
1690 tz = _mm_mul_pd(fscal,dz11);
1692 /* Update vectorial force */
1693 fix1 = _mm_add_pd(fix1,tx);
1694 fiy1 = _mm_add_pd(fiy1,ty);
1695 fiz1 = _mm_add_pd(fiz1,tz);
1697 fjx1 = _mm_add_pd(fjx1,tx);
1698 fjy1 = _mm_add_pd(fjy1,ty);
1699 fjz1 = _mm_add_pd(fjz1,tz);
1701 /**************************
1702 * CALCULATE INTERACTIONS *
1703 **************************/
1705 r12 = _mm_mul_pd(rsq12,rinv12);
1707 /* EWALD ELECTROSTATICS */
1709 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1710 ewrt = _mm_mul_pd(r12,ewtabscale);
1711 ewitab = _mm_cvttpd_epi32(ewrt);
1712 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1713 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1715 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1716 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
1720 /* Calculate temporary vectorial force */
1721 tx = _mm_mul_pd(fscal,dx12);
1722 ty = _mm_mul_pd(fscal,dy12);
1723 tz = _mm_mul_pd(fscal,dz12);
1725 /* Update vectorial force */
1726 fix1 = _mm_add_pd(fix1,tx);
1727 fiy1 = _mm_add_pd(fiy1,ty);
1728 fiz1 = _mm_add_pd(fiz1,tz);
1730 fjx2 = _mm_add_pd(fjx2,tx);
1731 fjy2 = _mm_add_pd(fjy2,ty);
1732 fjz2 = _mm_add_pd(fjz2,tz);
1734 /**************************
1735 * CALCULATE INTERACTIONS *
1736 **************************/
1738 r13 = _mm_mul_pd(rsq13,rinv13);
1740 /* EWALD ELECTROSTATICS */
1742 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1743 ewrt = _mm_mul_pd(r13,ewtabscale);
1744 ewitab = _mm_cvttpd_epi32(ewrt);
1745 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1746 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1748 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1749 felec = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
1753 /* Calculate temporary vectorial force */
1754 tx = _mm_mul_pd(fscal,dx13);
1755 ty = _mm_mul_pd(fscal,dy13);
1756 tz = _mm_mul_pd(fscal,dz13);
1758 /* Update vectorial force */
1759 fix1 = _mm_add_pd(fix1,tx);
1760 fiy1 = _mm_add_pd(fiy1,ty);
1761 fiz1 = _mm_add_pd(fiz1,tz);
1763 fjx3 = _mm_add_pd(fjx3,tx);
1764 fjy3 = _mm_add_pd(fjy3,ty);
1765 fjz3 = _mm_add_pd(fjz3,tz);
1767 /**************************
1768 * CALCULATE INTERACTIONS *
1769 **************************/
1771 r21 = _mm_mul_pd(rsq21,rinv21);
1773 /* EWALD ELECTROSTATICS */
1775 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1776 ewrt = _mm_mul_pd(r21,ewtabscale);
1777 ewitab = _mm_cvttpd_epi32(ewrt);
1778 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1779 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1781 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1782 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
1786 /* Calculate temporary vectorial force */
1787 tx = _mm_mul_pd(fscal,dx21);
1788 ty = _mm_mul_pd(fscal,dy21);
1789 tz = _mm_mul_pd(fscal,dz21);
1791 /* Update vectorial force */
1792 fix2 = _mm_add_pd(fix2,tx);
1793 fiy2 = _mm_add_pd(fiy2,ty);
1794 fiz2 = _mm_add_pd(fiz2,tz);
1796 fjx1 = _mm_add_pd(fjx1,tx);
1797 fjy1 = _mm_add_pd(fjy1,ty);
1798 fjz1 = _mm_add_pd(fjz1,tz);
1800 /**************************
1801 * CALCULATE INTERACTIONS *
1802 **************************/
1804 r22 = _mm_mul_pd(rsq22,rinv22);
1806 /* EWALD ELECTROSTATICS */
1808 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1809 ewrt = _mm_mul_pd(r22,ewtabscale);
1810 ewitab = _mm_cvttpd_epi32(ewrt);
1811 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1812 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1814 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1815 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
1819 /* Calculate temporary vectorial force */
1820 tx = _mm_mul_pd(fscal,dx22);
1821 ty = _mm_mul_pd(fscal,dy22);
1822 tz = _mm_mul_pd(fscal,dz22);
1824 /* Update vectorial force */
1825 fix2 = _mm_add_pd(fix2,tx);
1826 fiy2 = _mm_add_pd(fiy2,ty);
1827 fiz2 = _mm_add_pd(fiz2,tz);
1829 fjx2 = _mm_add_pd(fjx2,tx);
1830 fjy2 = _mm_add_pd(fjy2,ty);
1831 fjz2 = _mm_add_pd(fjz2,tz);
1833 /**************************
1834 * CALCULATE INTERACTIONS *
1835 **************************/
1837 r23 = _mm_mul_pd(rsq23,rinv23);
1839 /* EWALD ELECTROSTATICS */
1841 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1842 ewrt = _mm_mul_pd(r23,ewtabscale);
1843 ewitab = _mm_cvttpd_epi32(ewrt);
1844 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1845 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1847 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1848 felec = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
1852 /* Calculate temporary vectorial force */
1853 tx = _mm_mul_pd(fscal,dx23);
1854 ty = _mm_mul_pd(fscal,dy23);
1855 tz = _mm_mul_pd(fscal,dz23);
1857 /* Update vectorial force */
1858 fix2 = _mm_add_pd(fix2,tx);
1859 fiy2 = _mm_add_pd(fiy2,ty);
1860 fiz2 = _mm_add_pd(fiz2,tz);
1862 fjx3 = _mm_add_pd(fjx3,tx);
1863 fjy3 = _mm_add_pd(fjy3,ty);
1864 fjz3 = _mm_add_pd(fjz3,tz);
1866 /**************************
1867 * CALCULATE INTERACTIONS *
1868 **************************/
1870 r31 = _mm_mul_pd(rsq31,rinv31);
1872 /* EWALD ELECTROSTATICS */
1874 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1875 ewrt = _mm_mul_pd(r31,ewtabscale);
1876 ewitab = _mm_cvttpd_epi32(ewrt);
1877 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1878 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1880 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1881 felec = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
1885 /* Calculate temporary vectorial force */
1886 tx = _mm_mul_pd(fscal,dx31);
1887 ty = _mm_mul_pd(fscal,dy31);
1888 tz = _mm_mul_pd(fscal,dz31);
1890 /* Update vectorial force */
1891 fix3 = _mm_add_pd(fix3,tx);
1892 fiy3 = _mm_add_pd(fiy3,ty);
1893 fiz3 = _mm_add_pd(fiz3,tz);
1895 fjx1 = _mm_add_pd(fjx1,tx);
1896 fjy1 = _mm_add_pd(fjy1,ty);
1897 fjz1 = _mm_add_pd(fjz1,tz);
1899 /**************************
1900 * CALCULATE INTERACTIONS *
1901 **************************/
1903 r32 = _mm_mul_pd(rsq32,rinv32);
1905 /* EWALD ELECTROSTATICS */
1907 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1908 ewrt = _mm_mul_pd(r32,ewtabscale);
1909 ewitab = _mm_cvttpd_epi32(ewrt);
1910 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1911 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1913 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1914 felec = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
1918 /* Calculate temporary vectorial force */
1919 tx = _mm_mul_pd(fscal,dx32);
1920 ty = _mm_mul_pd(fscal,dy32);
1921 tz = _mm_mul_pd(fscal,dz32);
1923 /* Update vectorial force */
1924 fix3 = _mm_add_pd(fix3,tx);
1925 fiy3 = _mm_add_pd(fiy3,ty);
1926 fiz3 = _mm_add_pd(fiz3,tz);
1928 fjx2 = _mm_add_pd(fjx2,tx);
1929 fjy2 = _mm_add_pd(fjy2,ty);
1930 fjz2 = _mm_add_pd(fjz2,tz);
1932 /**************************
1933 * CALCULATE INTERACTIONS *
1934 **************************/
1936 r33 = _mm_mul_pd(rsq33,rinv33);
1938 /* EWALD ELECTROSTATICS */
1940 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1941 ewrt = _mm_mul_pd(r33,ewtabscale);
1942 ewitab = _mm_cvttpd_epi32(ewrt);
1943 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1944 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1946 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1947 felec = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
1951 /* Calculate temporary vectorial force */
1952 tx = _mm_mul_pd(fscal,dx33);
1953 ty = _mm_mul_pd(fscal,dy33);
1954 tz = _mm_mul_pd(fscal,dz33);
1956 /* Update vectorial force */
1957 fix3 = _mm_add_pd(fix3,tx);
1958 fiy3 = _mm_add_pd(fiy3,ty);
1959 fiz3 = _mm_add_pd(fiz3,tz);
1961 fjx3 = _mm_add_pd(fjx3,tx);
1962 fjy3 = _mm_add_pd(fjy3,ty);
1963 fjz3 = _mm_add_pd(fjz3,tz);
1965 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);
1967 /* Inner loop uses 375 flops */
1970 if(jidx<j_index_end)
1974 j_coord_offsetA = DIM*jnrA;
1976 /* load j atom coordinates */
1977 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1978 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1979 &jy2,&jz2,&jx3,&jy3,&jz3);
1981 /* Calculate displacement vector */
1982 dx00 = _mm_sub_pd(ix0,jx0);
1983 dy00 = _mm_sub_pd(iy0,jy0);
1984 dz00 = _mm_sub_pd(iz0,jz0);
1985 dx11 = _mm_sub_pd(ix1,jx1);
1986 dy11 = _mm_sub_pd(iy1,jy1);
1987 dz11 = _mm_sub_pd(iz1,jz1);
1988 dx12 = _mm_sub_pd(ix1,jx2);
1989 dy12 = _mm_sub_pd(iy1,jy2);
1990 dz12 = _mm_sub_pd(iz1,jz2);
1991 dx13 = _mm_sub_pd(ix1,jx3);
1992 dy13 = _mm_sub_pd(iy1,jy3);
1993 dz13 = _mm_sub_pd(iz1,jz3);
1994 dx21 = _mm_sub_pd(ix2,jx1);
1995 dy21 = _mm_sub_pd(iy2,jy1);
1996 dz21 = _mm_sub_pd(iz2,jz1);
1997 dx22 = _mm_sub_pd(ix2,jx2);
1998 dy22 = _mm_sub_pd(iy2,jy2);
1999 dz22 = _mm_sub_pd(iz2,jz2);
2000 dx23 = _mm_sub_pd(ix2,jx3);
2001 dy23 = _mm_sub_pd(iy2,jy3);
2002 dz23 = _mm_sub_pd(iz2,jz3);
2003 dx31 = _mm_sub_pd(ix3,jx1);
2004 dy31 = _mm_sub_pd(iy3,jy1);
2005 dz31 = _mm_sub_pd(iz3,jz1);
2006 dx32 = _mm_sub_pd(ix3,jx2);
2007 dy32 = _mm_sub_pd(iy3,jy2);
2008 dz32 = _mm_sub_pd(iz3,jz2);
2009 dx33 = _mm_sub_pd(ix3,jx3);
2010 dy33 = _mm_sub_pd(iy3,jy3);
2011 dz33 = _mm_sub_pd(iz3,jz3);
2013 /* Calculate squared distance and things based on it */
2014 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
2015 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
2016 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
2017 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
2018 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
2019 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
2020 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
2021 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
2022 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
2023 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
2025 rinv00 = gmx_mm_invsqrt_pd(rsq00);
2026 rinv11 = gmx_mm_invsqrt_pd(rsq11);
2027 rinv12 = gmx_mm_invsqrt_pd(rsq12);
2028 rinv13 = gmx_mm_invsqrt_pd(rsq13);
2029 rinv21 = gmx_mm_invsqrt_pd(rsq21);
2030 rinv22 = gmx_mm_invsqrt_pd(rsq22);
2031 rinv23 = gmx_mm_invsqrt_pd(rsq23);
2032 rinv31 = gmx_mm_invsqrt_pd(rsq31);
2033 rinv32 = gmx_mm_invsqrt_pd(rsq32);
2034 rinv33 = gmx_mm_invsqrt_pd(rsq33);
2036 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
2037 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
2038 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
2039 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
2040 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
2041 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
2042 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
2043 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
2044 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
2046 fjx0 = _mm_setzero_pd();
2047 fjy0 = _mm_setzero_pd();
2048 fjz0 = _mm_setzero_pd();
2049 fjx1 = _mm_setzero_pd();
2050 fjy1 = _mm_setzero_pd();
2051 fjz1 = _mm_setzero_pd();
2052 fjx2 = _mm_setzero_pd();
2053 fjy2 = _mm_setzero_pd();
2054 fjz2 = _mm_setzero_pd();
2055 fjx3 = _mm_setzero_pd();
2056 fjy3 = _mm_setzero_pd();
2057 fjz3 = _mm_setzero_pd();
2059 /**************************
2060 * CALCULATE INTERACTIONS *
2061 **************************/
2063 r00 = _mm_mul_pd(rsq00,rinv00);
2065 /* Calculate table index by multiplying r with table scale and truncate to integer */
2066 rt = _mm_mul_pd(r00,vftabscale);
2067 vfitab = _mm_cvttpd_epi32(rt);
2068 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2069 vfitab = _mm_slli_epi32(vfitab,3);
2071 /* CUBIC SPLINE TABLE DISPERSION */
2072 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
2073 F = _mm_setzero_pd();
2074 GMX_MM_TRANSPOSE2_PD(Y,F);
2075 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
2076 H = _mm_setzero_pd();
2077 GMX_MM_TRANSPOSE2_PD(G,H);
2078 Heps = _mm_mul_pd(vfeps,H);
2079 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
2080 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
2081 fvdw6 = _mm_mul_pd(c6_00,FF);
2083 /* CUBIC SPLINE TABLE REPULSION */
2084 vfitab = _mm_add_epi32(vfitab,ifour);
2085 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
2086 F = _mm_setzero_pd();
2087 GMX_MM_TRANSPOSE2_PD(Y,F);
2088 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
2089 H = _mm_setzero_pd();
2090 GMX_MM_TRANSPOSE2_PD(G,H);
2091 Heps = _mm_mul_pd(vfeps,H);
2092 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
2093 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
2094 fvdw12 = _mm_mul_pd(c12_00,FF);
2095 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
2099 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2101 /* Calculate temporary vectorial force */
2102 tx = _mm_mul_pd(fscal,dx00);
2103 ty = _mm_mul_pd(fscal,dy00);
2104 tz = _mm_mul_pd(fscal,dz00);
2106 /* Update vectorial force */
2107 fix0 = _mm_add_pd(fix0,tx);
2108 fiy0 = _mm_add_pd(fiy0,ty);
2109 fiz0 = _mm_add_pd(fiz0,tz);
2111 fjx0 = _mm_add_pd(fjx0,tx);
2112 fjy0 = _mm_add_pd(fjy0,ty);
2113 fjz0 = _mm_add_pd(fjz0,tz);
2115 /**************************
2116 * CALCULATE INTERACTIONS *
2117 **************************/
2119 r11 = _mm_mul_pd(rsq11,rinv11);
2121 /* EWALD ELECTROSTATICS */
2123 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2124 ewrt = _mm_mul_pd(r11,ewtabscale);
2125 ewitab = _mm_cvttpd_epi32(ewrt);
2126 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2127 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2128 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2129 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
2133 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2135 /* Calculate temporary vectorial force */
2136 tx = _mm_mul_pd(fscal,dx11);
2137 ty = _mm_mul_pd(fscal,dy11);
2138 tz = _mm_mul_pd(fscal,dz11);
2140 /* Update vectorial force */
2141 fix1 = _mm_add_pd(fix1,tx);
2142 fiy1 = _mm_add_pd(fiy1,ty);
2143 fiz1 = _mm_add_pd(fiz1,tz);
2145 fjx1 = _mm_add_pd(fjx1,tx);
2146 fjy1 = _mm_add_pd(fjy1,ty);
2147 fjz1 = _mm_add_pd(fjz1,tz);
2149 /**************************
2150 * CALCULATE INTERACTIONS *
2151 **************************/
2153 r12 = _mm_mul_pd(rsq12,rinv12);
2155 /* EWALD ELECTROSTATICS */
2157 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2158 ewrt = _mm_mul_pd(r12,ewtabscale);
2159 ewitab = _mm_cvttpd_epi32(ewrt);
2160 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2161 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2162 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2163 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
2167 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2169 /* Calculate temporary vectorial force */
2170 tx = _mm_mul_pd(fscal,dx12);
2171 ty = _mm_mul_pd(fscal,dy12);
2172 tz = _mm_mul_pd(fscal,dz12);
2174 /* Update vectorial force */
2175 fix1 = _mm_add_pd(fix1,tx);
2176 fiy1 = _mm_add_pd(fiy1,ty);
2177 fiz1 = _mm_add_pd(fiz1,tz);
2179 fjx2 = _mm_add_pd(fjx2,tx);
2180 fjy2 = _mm_add_pd(fjy2,ty);
2181 fjz2 = _mm_add_pd(fjz2,tz);
2183 /**************************
2184 * CALCULATE INTERACTIONS *
2185 **************************/
2187 r13 = _mm_mul_pd(rsq13,rinv13);
2189 /* EWALD ELECTROSTATICS */
2191 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2192 ewrt = _mm_mul_pd(r13,ewtabscale);
2193 ewitab = _mm_cvttpd_epi32(ewrt);
2194 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2195 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2196 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2197 felec = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
2201 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2203 /* Calculate temporary vectorial force */
2204 tx = _mm_mul_pd(fscal,dx13);
2205 ty = _mm_mul_pd(fscal,dy13);
2206 tz = _mm_mul_pd(fscal,dz13);
2208 /* Update vectorial force */
2209 fix1 = _mm_add_pd(fix1,tx);
2210 fiy1 = _mm_add_pd(fiy1,ty);
2211 fiz1 = _mm_add_pd(fiz1,tz);
2213 fjx3 = _mm_add_pd(fjx3,tx);
2214 fjy3 = _mm_add_pd(fjy3,ty);
2215 fjz3 = _mm_add_pd(fjz3,tz);
2217 /**************************
2218 * CALCULATE INTERACTIONS *
2219 **************************/
2221 r21 = _mm_mul_pd(rsq21,rinv21);
2223 /* EWALD ELECTROSTATICS */
2225 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2226 ewrt = _mm_mul_pd(r21,ewtabscale);
2227 ewitab = _mm_cvttpd_epi32(ewrt);
2228 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2229 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2230 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2231 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
2235 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2237 /* Calculate temporary vectorial force */
2238 tx = _mm_mul_pd(fscal,dx21);
2239 ty = _mm_mul_pd(fscal,dy21);
2240 tz = _mm_mul_pd(fscal,dz21);
2242 /* Update vectorial force */
2243 fix2 = _mm_add_pd(fix2,tx);
2244 fiy2 = _mm_add_pd(fiy2,ty);
2245 fiz2 = _mm_add_pd(fiz2,tz);
2247 fjx1 = _mm_add_pd(fjx1,tx);
2248 fjy1 = _mm_add_pd(fjy1,ty);
2249 fjz1 = _mm_add_pd(fjz1,tz);
2251 /**************************
2252 * CALCULATE INTERACTIONS *
2253 **************************/
2255 r22 = _mm_mul_pd(rsq22,rinv22);
2257 /* EWALD ELECTROSTATICS */
2259 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2260 ewrt = _mm_mul_pd(r22,ewtabscale);
2261 ewitab = _mm_cvttpd_epi32(ewrt);
2262 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2263 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2264 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2265 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
2269 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2271 /* Calculate temporary vectorial force */
2272 tx = _mm_mul_pd(fscal,dx22);
2273 ty = _mm_mul_pd(fscal,dy22);
2274 tz = _mm_mul_pd(fscal,dz22);
2276 /* Update vectorial force */
2277 fix2 = _mm_add_pd(fix2,tx);
2278 fiy2 = _mm_add_pd(fiy2,ty);
2279 fiz2 = _mm_add_pd(fiz2,tz);
2281 fjx2 = _mm_add_pd(fjx2,tx);
2282 fjy2 = _mm_add_pd(fjy2,ty);
2283 fjz2 = _mm_add_pd(fjz2,tz);
2285 /**************************
2286 * CALCULATE INTERACTIONS *
2287 **************************/
2289 r23 = _mm_mul_pd(rsq23,rinv23);
2291 /* EWALD ELECTROSTATICS */
2293 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2294 ewrt = _mm_mul_pd(r23,ewtabscale);
2295 ewitab = _mm_cvttpd_epi32(ewrt);
2296 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2297 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2298 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2299 felec = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
2303 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2305 /* Calculate temporary vectorial force */
2306 tx = _mm_mul_pd(fscal,dx23);
2307 ty = _mm_mul_pd(fscal,dy23);
2308 tz = _mm_mul_pd(fscal,dz23);
2310 /* Update vectorial force */
2311 fix2 = _mm_add_pd(fix2,tx);
2312 fiy2 = _mm_add_pd(fiy2,ty);
2313 fiz2 = _mm_add_pd(fiz2,tz);
2315 fjx3 = _mm_add_pd(fjx3,tx);
2316 fjy3 = _mm_add_pd(fjy3,ty);
2317 fjz3 = _mm_add_pd(fjz3,tz);
2319 /**************************
2320 * CALCULATE INTERACTIONS *
2321 **************************/
2323 r31 = _mm_mul_pd(rsq31,rinv31);
2325 /* EWALD ELECTROSTATICS */
2327 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2328 ewrt = _mm_mul_pd(r31,ewtabscale);
2329 ewitab = _mm_cvttpd_epi32(ewrt);
2330 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2331 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2332 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2333 felec = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
2337 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2339 /* Calculate temporary vectorial force */
2340 tx = _mm_mul_pd(fscal,dx31);
2341 ty = _mm_mul_pd(fscal,dy31);
2342 tz = _mm_mul_pd(fscal,dz31);
2344 /* Update vectorial force */
2345 fix3 = _mm_add_pd(fix3,tx);
2346 fiy3 = _mm_add_pd(fiy3,ty);
2347 fiz3 = _mm_add_pd(fiz3,tz);
2349 fjx1 = _mm_add_pd(fjx1,tx);
2350 fjy1 = _mm_add_pd(fjy1,ty);
2351 fjz1 = _mm_add_pd(fjz1,tz);
2353 /**************************
2354 * CALCULATE INTERACTIONS *
2355 **************************/
2357 r32 = _mm_mul_pd(rsq32,rinv32);
2359 /* EWALD ELECTROSTATICS */
2361 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2362 ewrt = _mm_mul_pd(r32,ewtabscale);
2363 ewitab = _mm_cvttpd_epi32(ewrt);
2364 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2365 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2366 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2367 felec = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
2371 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2373 /* Calculate temporary vectorial force */
2374 tx = _mm_mul_pd(fscal,dx32);
2375 ty = _mm_mul_pd(fscal,dy32);
2376 tz = _mm_mul_pd(fscal,dz32);
2378 /* Update vectorial force */
2379 fix3 = _mm_add_pd(fix3,tx);
2380 fiy3 = _mm_add_pd(fiy3,ty);
2381 fiz3 = _mm_add_pd(fiz3,tz);
2383 fjx2 = _mm_add_pd(fjx2,tx);
2384 fjy2 = _mm_add_pd(fjy2,ty);
2385 fjz2 = _mm_add_pd(fjz2,tz);
2387 /**************************
2388 * CALCULATE INTERACTIONS *
2389 **************************/
2391 r33 = _mm_mul_pd(rsq33,rinv33);
2393 /* EWALD ELECTROSTATICS */
2395 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2396 ewrt = _mm_mul_pd(r33,ewtabscale);
2397 ewitab = _mm_cvttpd_epi32(ewrt);
2398 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2399 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2400 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2401 felec = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
2405 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2407 /* Calculate temporary vectorial force */
2408 tx = _mm_mul_pd(fscal,dx33);
2409 ty = _mm_mul_pd(fscal,dy33);
2410 tz = _mm_mul_pd(fscal,dz33);
2412 /* Update vectorial force */
2413 fix3 = _mm_add_pd(fix3,tx);
2414 fiy3 = _mm_add_pd(fiy3,ty);
2415 fiz3 = _mm_add_pd(fiz3,tz);
2417 fjx3 = _mm_add_pd(fjx3,tx);
2418 fjy3 = _mm_add_pd(fjy3,ty);
2419 fjz3 = _mm_add_pd(fjz3,tz);
2421 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2423 /* Inner loop uses 375 flops */
2426 /* End of innermost loop */
2428 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2429 f+i_coord_offset,fshift+i_shift_offset);
2431 /* Increment number of inner iterations */
2432 inneriter += j_index_end - j_index_start;
2434 /* Outer loop uses 24 flops */
2437 /* Increment number of outer iterations */
2440 /* Update outer/inner flops */
2442 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*375);