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36 * Note: this file was generated by the GROMACS sse2_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "gromacs/legacyheaders/types/simple.h"
46 #include "gromacs/math/vec.h"
47 #include "gromacs/legacyheaders/nrnb.h"
49 #include "gromacs/simd/math_x86_sse2_double.h"
50 #include "kernelutil_x86_sse2_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJ_GeomW4W4_VF_sse2_double
54 * Electrostatics interaction: Ewald
55 * VdW interaction: LennardJones
56 * Geometry: Water4-Water4
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecEw_VdwLJ_GeomW4W4_VF_sse2_double
61 (t_nblist * gmx_restrict nlist,
62 rvec * gmx_restrict xx,
63 rvec * gmx_restrict ff,
64 t_forcerec * gmx_restrict fr,
65 t_mdatoms * gmx_restrict mdatoms,
66 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
67 t_nrnb * gmx_restrict nrnb)
69 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
70 * just 0 for non-waters.
71 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
72 * jnr indices corresponding to data put in the four positions in the SIMD register.
74 int i_shift_offset,i_coord_offset,outeriter,inneriter;
75 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
77 int j_coord_offsetA,j_coord_offsetB;
78 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
80 real *shiftvec,*fshift,*x,*f;
81 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
83 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
85 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
87 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
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 /* Avoid stupid compiler warnings */
176 /* Start outer loop over neighborlists */
177 for(iidx=0; iidx<nri; iidx++)
179 /* Load shift vector for this list */
180 i_shift_offset = DIM*shiftidx[iidx];
182 /* Load limits for loop over neighbors */
183 j_index_start = jindex[iidx];
184 j_index_end = jindex[iidx+1];
186 /* Get outer coordinate index */
188 i_coord_offset = DIM*inr;
190 /* Load i particle coords and add shift vector */
191 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
192 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
194 fix0 = _mm_setzero_pd();
195 fiy0 = _mm_setzero_pd();
196 fiz0 = _mm_setzero_pd();
197 fix1 = _mm_setzero_pd();
198 fiy1 = _mm_setzero_pd();
199 fiz1 = _mm_setzero_pd();
200 fix2 = _mm_setzero_pd();
201 fiy2 = _mm_setzero_pd();
202 fiz2 = _mm_setzero_pd();
203 fix3 = _mm_setzero_pd();
204 fiy3 = _mm_setzero_pd();
205 fiz3 = _mm_setzero_pd();
207 /* Reset potential sums */
208 velecsum = _mm_setzero_pd();
209 vvdwsum = _mm_setzero_pd();
211 /* Start inner kernel loop */
212 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
215 /* Get j neighbor index, and coordinate index */
218 j_coord_offsetA = DIM*jnrA;
219 j_coord_offsetB = DIM*jnrB;
221 /* load j atom coordinates */
222 gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
223 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
224 &jy2,&jz2,&jx3,&jy3,&jz3);
226 /* Calculate displacement vector */
227 dx00 = _mm_sub_pd(ix0,jx0);
228 dy00 = _mm_sub_pd(iy0,jy0);
229 dz00 = _mm_sub_pd(iz0,jz0);
230 dx11 = _mm_sub_pd(ix1,jx1);
231 dy11 = _mm_sub_pd(iy1,jy1);
232 dz11 = _mm_sub_pd(iz1,jz1);
233 dx12 = _mm_sub_pd(ix1,jx2);
234 dy12 = _mm_sub_pd(iy1,jy2);
235 dz12 = _mm_sub_pd(iz1,jz2);
236 dx13 = _mm_sub_pd(ix1,jx3);
237 dy13 = _mm_sub_pd(iy1,jy3);
238 dz13 = _mm_sub_pd(iz1,jz3);
239 dx21 = _mm_sub_pd(ix2,jx1);
240 dy21 = _mm_sub_pd(iy2,jy1);
241 dz21 = _mm_sub_pd(iz2,jz1);
242 dx22 = _mm_sub_pd(ix2,jx2);
243 dy22 = _mm_sub_pd(iy2,jy2);
244 dz22 = _mm_sub_pd(iz2,jz2);
245 dx23 = _mm_sub_pd(ix2,jx3);
246 dy23 = _mm_sub_pd(iy2,jy3);
247 dz23 = _mm_sub_pd(iz2,jz3);
248 dx31 = _mm_sub_pd(ix3,jx1);
249 dy31 = _mm_sub_pd(iy3,jy1);
250 dz31 = _mm_sub_pd(iz3,jz1);
251 dx32 = _mm_sub_pd(ix3,jx2);
252 dy32 = _mm_sub_pd(iy3,jy2);
253 dz32 = _mm_sub_pd(iz3,jz2);
254 dx33 = _mm_sub_pd(ix3,jx3);
255 dy33 = _mm_sub_pd(iy3,jy3);
256 dz33 = _mm_sub_pd(iz3,jz3);
258 /* Calculate squared distance and things based on it */
259 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
260 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
261 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
262 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
263 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
264 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
265 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
266 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
267 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
268 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
270 rinv11 = gmx_mm_invsqrt_pd(rsq11);
271 rinv12 = gmx_mm_invsqrt_pd(rsq12);
272 rinv13 = gmx_mm_invsqrt_pd(rsq13);
273 rinv21 = gmx_mm_invsqrt_pd(rsq21);
274 rinv22 = gmx_mm_invsqrt_pd(rsq22);
275 rinv23 = gmx_mm_invsqrt_pd(rsq23);
276 rinv31 = gmx_mm_invsqrt_pd(rsq31);
277 rinv32 = gmx_mm_invsqrt_pd(rsq32);
278 rinv33 = gmx_mm_invsqrt_pd(rsq33);
280 rinvsq00 = gmx_mm_inv_pd(rsq00);
281 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
282 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
283 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
284 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
285 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
286 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
287 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
288 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
289 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
291 fjx0 = _mm_setzero_pd();
292 fjy0 = _mm_setzero_pd();
293 fjz0 = _mm_setzero_pd();
294 fjx1 = _mm_setzero_pd();
295 fjy1 = _mm_setzero_pd();
296 fjz1 = _mm_setzero_pd();
297 fjx2 = _mm_setzero_pd();
298 fjy2 = _mm_setzero_pd();
299 fjz2 = _mm_setzero_pd();
300 fjx3 = _mm_setzero_pd();
301 fjy3 = _mm_setzero_pd();
302 fjz3 = _mm_setzero_pd();
304 /**************************
305 * CALCULATE INTERACTIONS *
306 **************************/
308 /* LENNARD-JONES DISPERSION/REPULSION */
310 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
311 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
312 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
313 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
314 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
316 /* Update potential sum for this i atom from the interaction with this j atom. */
317 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
321 /* Calculate temporary vectorial force */
322 tx = _mm_mul_pd(fscal,dx00);
323 ty = _mm_mul_pd(fscal,dy00);
324 tz = _mm_mul_pd(fscal,dz00);
326 /* Update vectorial force */
327 fix0 = _mm_add_pd(fix0,tx);
328 fiy0 = _mm_add_pd(fiy0,ty);
329 fiz0 = _mm_add_pd(fiz0,tz);
331 fjx0 = _mm_add_pd(fjx0,tx);
332 fjy0 = _mm_add_pd(fjy0,ty);
333 fjz0 = _mm_add_pd(fjz0,tz);
335 /**************************
336 * CALCULATE INTERACTIONS *
337 **************************/
339 r11 = _mm_mul_pd(rsq11,rinv11);
341 /* EWALD ELECTROSTATICS */
343 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
344 ewrt = _mm_mul_pd(r11,ewtabscale);
345 ewitab = _mm_cvttpd_epi32(ewrt);
346 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
347 ewitab = _mm_slli_epi32(ewitab,2);
348 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
349 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
350 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
351 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
352 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
353 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
354 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
355 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
356 velec = _mm_mul_pd(qq11,_mm_sub_pd(rinv11,velec));
357 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
359 /* Update potential sum for this i atom from the interaction with this j atom. */
360 velecsum = _mm_add_pd(velecsum,velec);
364 /* Calculate temporary vectorial force */
365 tx = _mm_mul_pd(fscal,dx11);
366 ty = _mm_mul_pd(fscal,dy11);
367 tz = _mm_mul_pd(fscal,dz11);
369 /* Update vectorial force */
370 fix1 = _mm_add_pd(fix1,tx);
371 fiy1 = _mm_add_pd(fiy1,ty);
372 fiz1 = _mm_add_pd(fiz1,tz);
374 fjx1 = _mm_add_pd(fjx1,tx);
375 fjy1 = _mm_add_pd(fjy1,ty);
376 fjz1 = _mm_add_pd(fjz1,tz);
378 /**************************
379 * CALCULATE INTERACTIONS *
380 **************************/
382 r12 = _mm_mul_pd(rsq12,rinv12);
384 /* EWALD ELECTROSTATICS */
386 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
387 ewrt = _mm_mul_pd(r12,ewtabscale);
388 ewitab = _mm_cvttpd_epi32(ewrt);
389 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
390 ewitab = _mm_slli_epi32(ewitab,2);
391 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
392 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
393 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
394 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
395 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
396 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
397 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
398 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
399 velec = _mm_mul_pd(qq12,_mm_sub_pd(rinv12,velec));
400 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
402 /* Update potential sum for this i atom from the interaction with this j atom. */
403 velecsum = _mm_add_pd(velecsum,velec);
407 /* Calculate temporary vectorial force */
408 tx = _mm_mul_pd(fscal,dx12);
409 ty = _mm_mul_pd(fscal,dy12);
410 tz = _mm_mul_pd(fscal,dz12);
412 /* Update vectorial force */
413 fix1 = _mm_add_pd(fix1,tx);
414 fiy1 = _mm_add_pd(fiy1,ty);
415 fiz1 = _mm_add_pd(fiz1,tz);
417 fjx2 = _mm_add_pd(fjx2,tx);
418 fjy2 = _mm_add_pd(fjy2,ty);
419 fjz2 = _mm_add_pd(fjz2,tz);
421 /**************************
422 * CALCULATE INTERACTIONS *
423 **************************/
425 r13 = _mm_mul_pd(rsq13,rinv13);
427 /* EWALD ELECTROSTATICS */
429 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
430 ewrt = _mm_mul_pd(r13,ewtabscale);
431 ewitab = _mm_cvttpd_epi32(ewrt);
432 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
433 ewitab = _mm_slli_epi32(ewitab,2);
434 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
435 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
436 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
437 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
438 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
439 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
440 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
441 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
442 velec = _mm_mul_pd(qq13,_mm_sub_pd(rinv13,velec));
443 felec = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
445 /* Update potential sum for this i atom from the interaction with this j atom. */
446 velecsum = _mm_add_pd(velecsum,velec);
450 /* Calculate temporary vectorial force */
451 tx = _mm_mul_pd(fscal,dx13);
452 ty = _mm_mul_pd(fscal,dy13);
453 tz = _mm_mul_pd(fscal,dz13);
455 /* Update vectorial force */
456 fix1 = _mm_add_pd(fix1,tx);
457 fiy1 = _mm_add_pd(fiy1,ty);
458 fiz1 = _mm_add_pd(fiz1,tz);
460 fjx3 = _mm_add_pd(fjx3,tx);
461 fjy3 = _mm_add_pd(fjy3,ty);
462 fjz3 = _mm_add_pd(fjz3,tz);
464 /**************************
465 * CALCULATE INTERACTIONS *
466 **************************/
468 r21 = _mm_mul_pd(rsq21,rinv21);
470 /* EWALD ELECTROSTATICS */
472 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
473 ewrt = _mm_mul_pd(r21,ewtabscale);
474 ewitab = _mm_cvttpd_epi32(ewrt);
475 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
476 ewitab = _mm_slli_epi32(ewitab,2);
477 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
478 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
479 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
480 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
481 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
482 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
483 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
484 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
485 velec = _mm_mul_pd(qq21,_mm_sub_pd(rinv21,velec));
486 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
488 /* Update potential sum for this i atom from the interaction with this j atom. */
489 velecsum = _mm_add_pd(velecsum,velec);
493 /* Calculate temporary vectorial force */
494 tx = _mm_mul_pd(fscal,dx21);
495 ty = _mm_mul_pd(fscal,dy21);
496 tz = _mm_mul_pd(fscal,dz21);
498 /* Update vectorial force */
499 fix2 = _mm_add_pd(fix2,tx);
500 fiy2 = _mm_add_pd(fiy2,ty);
501 fiz2 = _mm_add_pd(fiz2,tz);
503 fjx1 = _mm_add_pd(fjx1,tx);
504 fjy1 = _mm_add_pd(fjy1,ty);
505 fjz1 = _mm_add_pd(fjz1,tz);
507 /**************************
508 * CALCULATE INTERACTIONS *
509 **************************/
511 r22 = _mm_mul_pd(rsq22,rinv22);
513 /* EWALD ELECTROSTATICS */
515 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
516 ewrt = _mm_mul_pd(r22,ewtabscale);
517 ewitab = _mm_cvttpd_epi32(ewrt);
518 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
519 ewitab = _mm_slli_epi32(ewitab,2);
520 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
521 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
522 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
523 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
524 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
525 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
526 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
527 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
528 velec = _mm_mul_pd(qq22,_mm_sub_pd(rinv22,velec));
529 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
531 /* Update potential sum for this i atom from the interaction with this j atom. */
532 velecsum = _mm_add_pd(velecsum,velec);
536 /* Calculate temporary vectorial force */
537 tx = _mm_mul_pd(fscal,dx22);
538 ty = _mm_mul_pd(fscal,dy22);
539 tz = _mm_mul_pd(fscal,dz22);
541 /* Update vectorial force */
542 fix2 = _mm_add_pd(fix2,tx);
543 fiy2 = _mm_add_pd(fiy2,ty);
544 fiz2 = _mm_add_pd(fiz2,tz);
546 fjx2 = _mm_add_pd(fjx2,tx);
547 fjy2 = _mm_add_pd(fjy2,ty);
548 fjz2 = _mm_add_pd(fjz2,tz);
550 /**************************
551 * CALCULATE INTERACTIONS *
552 **************************/
554 r23 = _mm_mul_pd(rsq23,rinv23);
556 /* EWALD ELECTROSTATICS */
558 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
559 ewrt = _mm_mul_pd(r23,ewtabscale);
560 ewitab = _mm_cvttpd_epi32(ewrt);
561 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
562 ewitab = _mm_slli_epi32(ewitab,2);
563 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
564 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
565 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
566 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
567 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
568 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
569 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
570 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
571 velec = _mm_mul_pd(qq23,_mm_sub_pd(rinv23,velec));
572 felec = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
574 /* Update potential sum for this i atom from the interaction with this j atom. */
575 velecsum = _mm_add_pd(velecsum,velec);
579 /* Calculate temporary vectorial force */
580 tx = _mm_mul_pd(fscal,dx23);
581 ty = _mm_mul_pd(fscal,dy23);
582 tz = _mm_mul_pd(fscal,dz23);
584 /* Update vectorial force */
585 fix2 = _mm_add_pd(fix2,tx);
586 fiy2 = _mm_add_pd(fiy2,ty);
587 fiz2 = _mm_add_pd(fiz2,tz);
589 fjx3 = _mm_add_pd(fjx3,tx);
590 fjy3 = _mm_add_pd(fjy3,ty);
591 fjz3 = _mm_add_pd(fjz3,tz);
593 /**************************
594 * CALCULATE INTERACTIONS *
595 **************************/
597 r31 = _mm_mul_pd(rsq31,rinv31);
599 /* EWALD ELECTROSTATICS */
601 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
602 ewrt = _mm_mul_pd(r31,ewtabscale);
603 ewitab = _mm_cvttpd_epi32(ewrt);
604 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
605 ewitab = _mm_slli_epi32(ewitab,2);
606 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
607 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
608 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
609 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
610 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
611 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
612 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
613 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
614 velec = _mm_mul_pd(qq31,_mm_sub_pd(rinv31,velec));
615 felec = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
617 /* Update potential sum for this i atom from the interaction with this j atom. */
618 velecsum = _mm_add_pd(velecsum,velec);
622 /* Calculate temporary vectorial force */
623 tx = _mm_mul_pd(fscal,dx31);
624 ty = _mm_mul_pd(fscal,dy31);
625 tz = _mm_mul_pd(fscal,dz31);
627 /* Update vectorial force */
628 fix3 = _mm_add_pd(fix3,tx);
629 fiy3 = _mm_add_pd(fiy3,ty);
630 fiz3 = _mm_add_pd(fiz3,tz);
632 fjx1 = _mm_add_pd(fjx1,tx);
633 fjy1 = _mm_add_pd(fjy1,ty);
634 fjz1 = _mm_add_pd(fjz1,tz);
636 /**************************
637 * CALCULATE INTERACTIONS *
638 **************************/
640 r32 = _mm_mul_pd(rsq32,rinv32);
642 /* EWALD ELECTROSTATICS */
644 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
645 ewrt = _mm_mul_pd(r32,ewtabscale);
646 ewitab = _mm_cvttpd_epi32(ewrt);
647 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
648 ewitab = _mm_slli_epi32(ewitab,2);
649 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
650 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
651 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
652 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
653 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
654 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
655 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
656 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
657 velec = _mm_mul_pd(qq32,_mm_sub_pd(rinv32,velec));
658 felec = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
660 /* Update potential sum for this i atom from the interaction with this j atom. */
661 velecsum = _mm_add_pd(velecsum,velec);
665 /* Calculate temporary vectorial force */
666 tx = _mm_mul_pd(fscal,dx32);
667 ty = _mm_mul_pd(fscal,dy32);
668 tz = _mm_mul_pd(fscal,dz32);
670 /* Update vectorial force */
671 fix3 = _mm_add_pd(fix3,tx);
672 fiy3 = _mm_add_pd(fiy3,ty);
673 fiz3 = _mm_add_pd(fiz3,tz);
675 fjx2 = _mm_add_pd(fjx2,tx);
676 fjy2 = _mm_add_pd(fjy2,ty);
677 fjz2 = _mm_add_pd(fjz2,tz);
679 /**************************
680 * CALCULATE INTERACTIONS *
681 **************************/
683 r33 = _mm_mul_pd(rsq33,rinv33);
685 /* EWALD ELECTROSTATICS */
687 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
688 ewrt = _mm_mul_pd(r33,ewtabscale);
689 ewitab = _mm_cvttpd_epi32(ewrt);
690 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
691 ewitab = _mm_slli_epi32(ewitab,2);
692 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
693 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
694 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
695 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
696 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
697 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
698 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
699 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
700 velec = _mm_mul_pd(qq33,_mm_sub_pd(rinv33,velec));
701 felec = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
703 /* Update potential sum for this i atom from the interaction with this j atom. */
704 velecsum = _mm_add_pd(velecsum,velec);
708 /* Calculate temporary vectorial force */
709 tx = _mm_mul_pd(fscal,dx33);
710 ty = _mm_mul_pd(fscal,dy33);
711 tz = _mm_mul_pd(fscal,dz33);
713 /* Update vectorial force */
714 fix3 = _mm_add_pd(fix3,tx);
715 fiy3 = _mm_add_pd(fiy3,ty);
716 fiz3 = _mm_add_pd(fiz3,tz);
718 fjx3 = _mm_add_pd(fjx3,tx);
719 fjy3 = _mm_add_pd(fjy3,ty);
720 fjz3 = _mm_add_pd(fjz3,tz);
722 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);
724 /* Inner loop uses 404 flops */
731 j_coord_offsetA = DIM*jnrA;
733 /* load j atom coordinates */
734 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
735 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
736 &jy2,&jz2,&jx3,&jy3,&jz3);
738 /* Calculate displacement vector */
739 dx00 = _mm_sub_pd(ix0,jx0);
740 dy00 = _mm_sub_pd(iy0,jy0);
741 dz00 = _mm_sub_pd(iz0,jz0);
742 dx11 = _mm_sub_pd(ix1,jx1);
743 dy11 = _mm_sub_pd(iy1,jy1);
744 dz11 = _mm_sub_pd(iz1,jz1);
745 dx12 = _mm_sub_pd(ix1,jx2);
746 dy12 = _mm_sub_pd(iy1,jy2);
747 dz12 = _mm_sub_pd(iz1,jz2);
748 dx13 = _mm_sub_pd(ix1,jx3);
749 dy13 = _mm_sub_pd(iy1,jy3);
750 dz13 = _mm_sub_pd(iz1,jz3);
751 dx21 = _mm_sub_pd(ix2,jx1);
752 dy21 = _mm_sub_pd(iy2,jy1);
753 dz21 = _mm_sub_pd(iz2,jz1);
754 dx22 = _mm_sub_pd(ix2,jx2);
755 dy22 = _mm_sub_pd(iy2,jy2);
756 dz22 = _mm_sub_pd(iz2,jz2);
757 dx23 = _mm_sub_pd(ix2,jx3);
758 dy23 = _mm_sub_pd(iy2,jy3);
759 dz23 = _mm_sub_pd(iz2,jz3);
760 dx31 = _mm_sub_pd(ix3,jx1);
761 dy31 = _mm_sub_pd(iy3,jy1);
762 dz31 = _mm_sub_pd(iz3,jz1);
763 dx32 = _mm_sub_pd(ix3,jx2);
764 dy32 = _mm_sub_pd(iy3,jy2);
765 dz32 = _mm_sub_pd(iz3,jz2);
766 dx33 = _mm_sub_pd(ix3,jx3);
767 dy33 = _mm_sub_pd(iy3,jy3);
768 dz33 = _mm_sub_pd(iz3,jz3);
770 /* Calculate squared distance and things based on it */
771 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
772 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
773 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
774 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
775 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
776 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
777 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
778 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
779 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
780 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
782 rinv11 = gmx_mm_invsqrt_pd(rsq11);
783 rinv12 = gmx_mm_invsqrt_pd(rsq12);
784 rinv13 = gmx_mm_invsqrt_pd(rsq13);
785 rinv21 = gmx_mm_invsqrt_pd(rsq21);
786 rinv22 = gmx_mm_invsqrt_pd(rsq22);
787 rinv23 = gmx_mm_invsqrt_pd(rsq23);
788 rinv31 = gmx_mm_invsqrt_pd(rsq31);
789 rinv32 = gmx_mm_invsqrt_pd(rsq32);
790 rinv33 = gmx_mm_invsqrt_pd(rsq33);
792 rinvsq00 = gmx_mm_inv_pd(rsq00);
793 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
794 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
795 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
796 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
797 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
798 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
799 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
800 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
801 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
803 fjx0 = _mm_setzero_pd();
804 fjy0 = _mm_setzero_pd();
805 fjz0 = _mm_setzero_pd();
806 fjx1 = _mm_setzero_pd();
807 fjy1 = _mm_setzero_pd();
808 fjz1 = _mm_setzero_pd();
809 fjx2 = _mm_setzero_pd();
810 fjy2 = _mm_setzero_pd();
811 fjz2 = _mm_setzero_pd();
812 fjx3 = _mm_setzero_pd();
813 fjy3 = _mm_setzero_pd();
814 fjz3 = _mm_setzero_pd();
816 /**************************
817 * CALCULATE INTERACTIONS *
818 **************************/
820 /* LENNARD-JONES DISPERSION/REPULSION */
822 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
823 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
824 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
825 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
826 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
828 /* Update potential sum for this i atom from the interaction with this j atom. */
829 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
830 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
834 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
836 /* Calculate temporary vectorial force */
837 tx = _mm_mul_pd(fscal,dx00);
838 ty = _mm_mul_pd(fscal,dy00);
839 tz = _mm_mul_pd(fscal,dz00);
841 /* Update vectorial force */
842 fix0 = _mm_add_pd(fix0,tx);
843 fiy0 = _mm_add_pd(fiy0,ty);
844 fiz0 = _mm_add_pd(fiz0,tz);
846 fjx0 = _mm_add_pd(fjx0,tx);
847 fjy0 = _mm_add_pd(fjy0,ty);
848 fjz0 = _mm_add_pd(fjz0,tz);
850 /**************************
851 * CALCULATE INTERACTIONS *
852 **************************/
854 r11 = _mm_mul_pd(rsq11,rinv11);
856 /* EWALD ELECTROSTATICS */
858 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
859 ewrt = _mm_mul_pd(r11,ewtabscale);
860 ewitab = _mm_cvttpd_epi32(ewrt);
861 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
862 ewitab = _mm_slli_epi32(ewitab,2);
863 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
864 ewtabD = _mm_setzero_pd();
865 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
866 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
867 ewtabFn = _mm_setzero_pd();
868 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
869 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
870 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
871 velec = _mm_mul_pd(qq11,_mm_sub_pd(rinv11,velec));
872 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
874 /* Update potential sum for this i atom from the interaction with this j atom. */
875 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
876 velecsum = _mm_add_pd(velecsum,velec);
880 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
882 /* Calculate temporary vectorial force */
883 tx = _mm_mul_pd(fscal,dx11);
884 ty = _mm_mul_pd(fscal,dy11);
885 tz = _mm_mul_pd(fscal,dz11);
887 /* Update vectorial force */
888 fix1 = _mm_add_pd(fix1,tx);
889 fiy1 = _mm_add_pd(fiy1,ty);
890 fiz1 = _mm_add_pd(fiz1,tz);
892 fjx1 = _mm_add_pd(fjx1,tx);
893 fjy1 = _mm_add_pd(fjy1,ty);
894 fjz1 = _mm_add_pd(fjz1,tz);
896 /**************************
897 * CALCULATE INTERACTIONS *
898 **************************/
900 r12 = _mm_mul_pd(rsq12,rinv12);
902 /* EWALD ELECTROSTATICS */
904 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
905 ewrt = _mm_mul_pd(r12,ewtabscale);
906 ewitab = _mm_cvttpd_epi32(ewrt);
907 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
908 ewitab = _mm_slli_epi32(ewitab,2);
909 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
910 ewtabD = _mm_setzero_pd();
911 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
912 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
913 ewtabFn = _mm_setzero_pd();
914 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
915 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
916 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
917 velec = _mm_mul_pd(qq12,_mm_sub_pd(rinv12,velec));
918 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
920 /* Update potential sum for this i atom from the interaction with this j atom. */
921 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
922 velecsum = _mm_add_pd(velecsum,velec);
926 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
928 /* Calculate temporary vectorial force */
929 tx = _mm_mul_pd(fscal,dx12);
930 ty = _mm_mul_pd(fscal,dy12);
931 tz = _mm_mul_pd(fscal,dz12);
933 /* Update vectorial force */
934 fix1 = _mm_add_pd(fix1,tx);
935 fiy1 = _mm_add_pd(fiy1,ty);
936 fiz1 = _mm_add_pd(fiz1,tz);
938 fjx2 = _mm_add_pd(fjx2,tx);
939 fjy2 = _mm_add_pd(fjy2,ty);
940 fjz2 = _mm_add_pd(fjz2,tz);
942 /**************************
943 * CALCULATE INTERACTIONS *
944 **************************/
946 r13 = _mm_mul_pd(rsq13,rinv13);
948 /* EWALD ELECTROSTATICS */
950 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
951 ewrt = _mm_mul_pd(r13,ewtabscale);
952 ewitab = _mm_cvttpd_epi32(ewrt);
953 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
954 ewitab = _mm_slli_epi32(ewitab,2);
955 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
956 ewtabD = _mm_setzero_pd();
957 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
958 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
959 ewtabFn = _mm_setzero_pd();
960 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
961 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
962 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
963 velec = _mm_mul_pd(qq13,_mm_sub_pd(rinv13,velec));
964 felec = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
966 /* Update potential sum for this i atom from the interaction with this j atom. */
967 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
968 velecsum = _mm_add_pd(velecsum,velec);
972 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
974 /* Calculate temporary vectorial force */
975 tx = _mm_mul_pd(fscal,dx13);
976 ty = _mm_mul_pd(fscal,dy13);
977 tz = _mm_mul_pd(fscal,dz13);
979 /* Update vectorial force */
980 fix1 = _mm_add_pd(fix1,tx);
981 fiy1 = _mm_add_pd(fiy1,ty);
982 fiz1 = _mm_add_pd(fiz1,tz);
984 fjx3 = _mm_add_pd(fjx3,tx);
985 fjy3 = _mm_add_pd(fjy3,ty);
986 fjz3 = _mm_add_pd(fjz3,tz);
988 /**************************
989 * CALCULATE INTERACTIONS *
990 **************************/
992 r21 = _mm_mul_pd(rsq21,rinv21);
994 /* EWALD ELECTROSTATICS */
996 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
997 ewrt = _mm_mul_pd(r21,ewtabscale);
998 ewitab = _mm_cvttpd_epi32(ewrt);
999 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1000 ewitab = _mm_slli_epi32(ewitab,2);
1001 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1002 ewtabD = _mm_setzero_pd();
1003 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1004 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1005 ewtabFn = _mm_setzero_pd();
1006 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1007 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1008 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1009 velec = _mm_mul_pd(qq21,_mm_sub_pd(rinv21,velec));
1010 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
1012 /* Update potential sum for this i atom from the interaction with this j atom. */
1013 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1014 velecsum = _mm_add_pd(velecsum,velec);
1018 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1020 /* Calculate temporary vectorial force */
1021 tx = _mm_mul_pd(fscal,dx21);
1022 ty = _mm_mul_pd(fscal,dy21);
1023 tz = _mm_mul_pd(fscal,dz21);
1025 /* Update vectorial force */
1026 fix2 = _mm_add_pd(fix2,tx);
1027 fiy2 = _mm_add_pd(fiy2,ty);
1028 fiz2 = _mm_add_pd(fiz2,tz);
1030 fjx1 = _mm_add_pd(fjx1,tx);
1031 fjy1 = _mm_add_pd(fjy1,ty);
1032 fjz1 = _mm_add_pd(fjz1,tz);
1034 /**************************
1035 * CALCULATE INTERACTIONS *
1036 **************************/
1038 r22 = _mm_mul_pd(rsq22,rinv22);
1040 /* EWALD ELECTROSTATICS */
1042 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1043 ewrt = _mm_mul_pd(r22,ewtabscale);
1044 ewitab = _mm_cvttpd_epi32(ewrt);
1045 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1046 ewitab = _mm_slli_epi32(ewitab,2);
1047 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1048 ewtabD = _mm_setzero_pd();
1049 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1050 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1051 ewtabFn = _mm_setzero_pd();
1052 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1053 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1054 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1055 velec = _mm_mul_pd(qq22,_mm_sub_pd(rinv22,velec));
1056 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
1058 /* Update potential sum for this i atom from the interaction with this j atom. */
1059 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1060 velecsum = _mm_add_pd(velecsum,velec);
1064 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1066 /* Calculate temporary vectorial force */
1067 tx = _mm_mul_pd(fscal,dx22);
1068 ty = _mm_mul_pd(fscal,dy22);
1069 tz = _mm_mul_pd(fscal,dz22);
1071 /* Update vectorial force */
1072 fix2 = _mm_add_pd(fix2,tx);
1073 fiy2 = _mm_add_pd(fiy2,ty);
1074 fiz2 = _mm_add_pd(fiz2,tz);
1076 fjx2 = _mm_add_pd(fjx2,tx);
1077 fjy2 = _mm_add_pd(fjy2,ty);
1078 fjz2 = _mm_add_pd(fjz2,tz);
1080 /**************************
1081 * CALCULATE INTERACTIONS *
1082 **************************/
1084 r23 = _mm_mul_pd(rsq23,rinv23);
1086 /* EWALD ELECTROSTATICS */
1088 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1089 ewrt = _mm_mul_pd(r23,ewtabscale);
1090 ewitab = _mm_cvttpd_epi32(ewrt);
1091 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1092 ewitab = _mm_slli_epi32(ewitab,2);
1093 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1094 ewtabD = _mm_setzero_pd();
1095 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1096 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1097 ewtabFn = _mm_setzero_pd();
1098 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1099 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1100 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1101 velec = _mm_mul_pd(qq23,_mm_sub_pd(rinv23,velec));
1102 felec = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
1104 /* Update potential sum for this i atom from the interaction with this j atom. */
1105 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1106 velecsum = _mm_add_pd(velecsum,velec);
1110 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1112 /* Calculate temporary vectorial force */
1113 tx = _mm_mul_pd(fscal,dx23);
1114 ty = _mm_mul_pd(fscal,dy23);
1115 tz = _mm_mul_pd(fscal,dz23);
1117 /* Update vectorial force */
1118 fix2 = _mm_add_pd(fix2,tx);
1119 fiy2 = _mm_add_pd(fiy2,ty);
1120 fiz2 = _mm_add_pd(fiz2,tz);
1122 fjx3 = _mm_add_pd(fjx3,tx);
1123 fjy3 = _mm_add_pd(fjy3,ty);
1124 fjz3 = _mm_add_pd(fjz3,tz);
1126 /**************************
1127 * CALCULATE INTERACTIONS *
1128 **************************/
1130 r31 = _mm_mul_pd(rsq31,rinv31);
1132 /* EWALD ELECTROSTATICS */
1134 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1135 ewrt = _mm_mul_pd(r31,ewtabscale);
1136 ewitab = _mm_cvttpd_epi32(ewrt);
1137 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1138 ewitab = _mm_slli_epi32(ewitab,2);
1139 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1140 ewtabD = _mm_setzero_pd();
1141 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1142 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1143 ewtabFn = _mm_setzero_pd();
1144 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1145 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1146 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1147 velec = _mm_mul_pd(qq31,_mm_sub_pd(rinv31,velec));
1148 felec = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
1150 /* Update potential sum for this i atom from the interaction with this j atom. */
1151 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1152 velecsum = _mm_add_pd(velecsum,velec);
1156 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1158 /* Calculate temporary vectorial force */
1159 tx = _mm_mul_pd(fscal,dx31);
1160 ty = _mm_mul_pd(fscal,dy31);
1161 tz = _mm_mul_pd(fscal,dz31);
1163 /* Update vectorial force */
1164 fix3 = _mm_add_pd(fix3,tx);
1165 fiy3 = _mm_add_pd(fiy3,ty);
1166 fiz3 = _mm_add_pd(fiz3,tz);
1168 fjx1 = _mm_add_pd(fjx1,tx);
1169 fjy1 = _mm_add_pd(fjy1,ty);
1170 fjz1 = _mm_add_pd(fjz1,tz);
1172 /**************************
1173 * CALCULATE INTERACTIONS *
1174 **************************/
1176 r32 = _mm_mul_pd(rsq32,rinv32);
1178 /* EWALD ELECTROSTATICS */
1180 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1181 ewrt = _mm_mul_pd(r32,ewtabscale);
1182 ewitab = _mm_cvttpd_epi32(ewrt);
1183 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1184 ewitab = _mm_slli_epi32(ewitab,2);
1185 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1186 ewtabD = _mm_setzero_pd();
1187 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1188 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1189 ewtabFn = _mm_setzero_pd();
1190 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1191 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1192 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1193 velec = _mm_mul_pd(qq32,_mm_sub_pd(rinv32,velec));
1194 felec = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
1196 /* Update potential sum for this i atom from the interaction with this j atom. */
1197 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1198 velecsum = _mm_add_pd(velecsum,velec);
1202 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1204 /* Calculate temporary vectorial force */
1205 tx = _mm_mul_pd(fscal,dx32);
1206 ty = _mm_mul_pd(fscal,dy32);
1207 tz = _mm_mul_pd(fscal,dz32);
1209 /* Update vectorial force */
1210 fix3 = _mm_add_pd(fix3,tx);
1211 fiy3 = _mm_add_pd(fiy3,ty);
1212 fiz3 = _mm_add_pd(fiz3,tz);
1214 fjx2 = _mm_add_pd(fjx2,tx);
1215 fjy2 = _mm_add_pd(fjy2,ty);
1216 fjz2 = _mm_add_pd(fjz2,tz);
1218 /**************************
1219 * CALCULATE INTERACTIONS *
1220 **************************/
1222 r33 = _mm_mul_pd(rsq33,rinv33);
1224 /* EWALD ELECTROSTATICS */
1226 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1227 ewrt = _mm_mul_pd(r33,ewtabscale);
1228 ewitab = _mm_cvttpd_epi32(ewrt);
1229 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1230 ewitab = _mm_slli_epi32(ewitab,2);
1231 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1232 ewtabD = _mm_setzero_pd();
1233 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1234 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1235 ewtabFn = _mm_setzero_pd();
1236 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1237 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1238 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1239 velec = _mm_mul_pd(qq33,_mm_sub_pd(rinv33,velec));
1240 felec = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
1242 /* Update potential sum for this i atom from the interaction with this j atom. */
1243 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1244 velecsum = _mm_add_pd(velecsum,velec);
1248 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1250 /* Calculate temporary vectorial force */
1251 tx = _mm_mul_pd(fscal,dx33);
1252 ty = _mm_mul_pd(fscal,dy33);
1253 tz = _mm_mul_pd(fscal,dz33);
1255 /* Update vectorial force */
1256 fix3 = _mm_add_pd(fix3,tx);
1257 fiy3 = _mm_add_pd(fiy3,ty);
1258 fiz3 = _mm_add_pd(fiz3,tz);
1260 fjx3 = _mm_add_pd(fjx3,tx);
1261 fjy3 = _mm_add_pd(fjy3,ty);
1262 fjz3 = _mm_add_pd(fjz3,tz);
1264 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1266 /* Inner loop uses 404 flops */
1269 /* End of innermost loop */
1271 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1272 f+i_coord_offset,fshift+i_shift_offset);
1275 /* Update potential energies */
1276 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1277 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1279 /* Increment number of inner iterations */
1280 inneriter += j_index_end - j_index_start;
1282 /* Outer loop uses 26 flops */
1285 /* Increment number of outer iterations */
1288 /* Update outer/inner flops */
1290 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*404);
1293 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJ_GeomW4W4_F_sse2_double
1294 * Electrostatics interaction: Ewald
1295 * VdW interaction: LennardJones
1296 * Geometry: Water4-Water4
1297 * Calculate force/pot: Force
1300 nb_kernel_ElecEw_VdwLJ_GeomW4W4_F_sse2_double
1301 (t_nblist * gmx_restrict nlist,
1302 rvec * gmx_restrict xx,
1303 rvec * gmx_restrict ff,
1304 t_forcerec * gmx_restrict fr,
1305 t_mdatoms * gmx_restrict mdatoms,
1306 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1307 t_nrnb * gmx_restrict nrnb)
1309 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1310 * just 0 for non-waters.
1311 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1312 * jnr indices corresponding to data put in the four positions in the SIMD register.
1314 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1315 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1317 int j_coord_offsetA,j_coord_offsetB;
1318 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1319 real rcutoff_scalar;
1320 real *shiftvec,*fshift,*x,*f;
1321 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1323 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1325 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1327 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1329 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1330 int vdwjidx0A,vdwjidx0B;
1331 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1332 int vdwjidx1A,vdwjidx1B;
1333 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1334 int vdwjidx2A,vdwjidx2B;
1335 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1336 int vdwjidx3A,vdwjidx3B;
1337 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1338 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1339 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1340 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1341 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1342 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1343 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1344 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1345 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1346 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1347 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1348 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
1351 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1354 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
1355 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
1357 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1359 __m128d dummy_mask,cutoff_mask;
1360 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1361 __m128d one = _mm_set1_pd(1.0);
1362 __m128d two = _mm_set1_pd(2.0);
1368 jindex = nlist->jindex;
1370 shiftidx = nlist->shift;
1372 shiftvec = fr->shift_vec[0];
1373 fshift = fr->fshift[0];
1374 facel = _mm_set1_pd(fr->epsfac);
1375 charge = mdatoms->chargeA;
1376 nvdwtype = fr->ntype;
1377 vdwparam = fr->nbfp;
1378 vdwtype = mdatoms->typeA;
1380 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
1381 ewtab = fr->ic->tabq_coul_F;
1382 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
1383 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
1385 /* Setup water-specific parameters */
1386 inr = nlist->iinr[0];
1387 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1388 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1389 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
1390 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1392 jq1 = _mm_set1_pd(charge[inr+1]);
1393 jq2 = _mm_set1_pd(charge[inr+2]);
1394 jq3 = _mm_set1_pd(charge[inr+3]);
1395 vdwjidx0A = 2*vdwtype[inr+0];
1396 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1397 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1398 qq11 = _mm_mul_pd(iq1,jq1);
1399 qq12 = _mm_mul_pd(iq1,jq2);
1400 qq13 = _mm_mul_pd(iq1,jq3);
1401 qq21 = _mm_mul_pd(iq2,jq1);
1402 qq22 = _mm_mul_pd(iq2,jq2);
1403 qq23 = _mm_mul_pd(iq2,jq3);
1404 qq31 = _mm_mul_pd(iq3,jq1);
1405 qq32 = _mm_mul_pd(iq3,jq2);
1406 qq33 = _mm_mul_pd(iq3,jq3);
1408 /* Avoid stupid compiler warnings */
1410 j_coord_offsetA = 0;
1411 j_coord_offsetB = 0;
1416 /* Start outer loop over neighborlists */
1417 for(iidx=0; iidx<nri; iidx++)
1419 /* Load shift vector for this list */
1420 i_shift_offset = DIM*shiftidx[iidx];
1422 /* Load limits for loop over neighbors */
1423 j_index_start = jindex[iidx];
1424 j_index_end = jindex[iidx+1];
1426 /* Get outer coordinate index */
1428 i_coord_offset = DIM*inr;
1430 /* Load i particle coords and add shift vector */
1431 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1432 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1434 fix0 = _mm_setzero_pd();
1435 fiy0 = _mm_setzero_pd();
1436 fiz0 = _mm_setzero_pd();
1437 fix1 = _mm_setzero_pd();
1438 fiy1 = _mm_setzero_pd();
1439 fiz1 = _mm_setzero_pd();
1440 fix2 = _mm_setzero_pd();
1441 fiy2 = _mm_setzero_pd();
1442 fiz2 = _mm_setzero_pd();
1443 fix3 = _mm_setzero_pd();
1444 fiy3 = _mm_setzero_pd();
1445 fiz3 = _mm_setzero_pd();
1447 /* Start inner kernel loop */
1448 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1451 /* Get j neighbor index, and coordinate index */
1453 jnrB = jjnr[jidx+1];
1454 j_coord_offsetA = DIM*jnrA;
1455 j_coord_offsetB = DIM*jnrB;
1457 /* load j atom coordinates */
1458 gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1459 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1460 &jy2,&jz2,&jx3,&jy3,&jz3);
1462 /* Calculate displacement vector */
1463 dx00 = _mm_sub_pd(ix0,jx0);
1464 dy00 = _mm_sub_pd(iy0,jy0);
1465 dz00 = _mm_sub_pd(iz0,jz0);
1466 dx11 = _mm_sub_pd(ix1,jx1);
1467 dy11 = _mm_sub_pd(iy1,jy1);
1468 dz11 = _mm_sub_pd(iz1,jz1);
1469 dx12 = _mm_sub_pd(ix1,jx2);
1470 dy12 = _mm_sub_pd(iy1,jy2);
1471 dz12 = _mm_sub_pd(iz1,jz2);
1472 dx13 = _mm_sub_pd(ix1,jx3);
1473 dy13 = _mm_sub_pd(iy1,jy3);
1474 dz13 = _mm_sub_pd(iz1,jz3);
1475 dx21 = _mm_sub_pd(ix2,jx1);
1476 dy21 = _mm_sub_pd(iy2,jy1);
1477 dz21 = _mm_sub_pd(iz2,jz1);
1478 dx22 = _mm_sub_pd(ix2,jx2);
1479 dy22 = _mm_sub_pd(iy2,jy2);
1480 dz22 = _mm_sub_pd(iz2,jz2);
1481 dx23 = _mm_sub_pd(ix2,jx3);
1482 dy23 = _mm_sub_pd(iy2,jy3);
1483 dz23 = _mm_sub_pd(iz2,jz3);
1484 dx31 = _mm_sub_pd(ix3,jx1);
1485 dy31 = _mm_sub_pd(iy3,jy1);
1486 dz31 = _mm_sub_pd(iz3,jz1);
1487 dx32 = _mm_sub_pd(ix3,jx2);
1488 dy32 = _mm_sub_pd(iy3,jy2);
1489 dz32 = _mm_sub_pd(iz3,jz2);
1490 dx33 = _mm_sub_pd(ix3,jx3);
1491 dy33 = _mm_sub_pd(iy3,jy3);
1492 dz33 = _mm_sub_pd(iz3,jz3);
1494 /* Calculate squared distance and things based on it */
1495 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1496 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1497 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1498 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1499 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1500 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1501 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1502 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1503 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1504 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1506 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1507 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1508 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1509 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1510 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1511 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1512 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1513 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1514 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1516 rinvsq00 = gmx_mm_inv_pd(rsq00);
1517 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1518 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1519 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1520 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1521 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1522 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1523 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1524 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1525 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1527 fjx0 = _mm_setzero_pd();
1528 fjy0 = _mm_setzero_pd();
1529 fjz0 = _mm_setzero_pd();
1530 fjx1 = _mm_setzero_pd();
1531 fjy1 = _mm_setzero_pd();
1532 fjz1 = _mm_setzero_pd();
1533 fjx2 = _mm_setzero_pd();
1534 fjy2 = _mm_setzero_pd();
1535 fjz2 = _mm_setzero_pd();
1536 fjx3 = _mm_setzero_pd();
1537 fjy3 = _mm_setzero_pd();
1538 fjz3 = _mm_setzero_pd();
1540 /**************************
1541 * CALCULATE INTERACTIONS *
1542 **************************/
1544 /* LENNARD-JONES DISPERSION/REPULSION */
1546 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1547 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1551 /* Calculate temporary vectorial force */
1552 tx = _mm_mul_pd(fscal,dx00);
1553 ty = _mm_mul_pd(fscal,dy00);
1554 tz = _mm_mul_pd(fscal,dz00);
1556 /* Update vectorial force */
1557 fix0 = _mm_add_pd(fix0,tx);
1558 fiy0 = _mm_add_pd(fiy0,ty);
1559 fiz0 = _mm_add_pd(fiz0,tz);
1561 fjx0 = _mm_add_pd(fjx0,tx);
1562 fjy0 = _mm_add_pd(fjy0,ty);
1563 fjz0 = _mm_add_pd(fjz0,tz);
1565 /**************************
1566 * CALCULATE INTERACTIONS *
1567 **************************/
1569 r11 = _mm_mul_pd(rsq11,rinv11);
1571 /* EWALD ELECTROSTATICS */
1573 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1574 ewrt = _mm_mul_pd(r11,ewtabscale);
1575 ewitab = _mm_cvttpd_epi32(ewrt);
1576 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1577 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1579 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1580 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
1584 /* Calculate temporary vectorial force */
1585 tx = _mm_mul_pd(fscal,dx11);
1586 ty = _mm_mul_pd(fscal,dy11);
1587 tz = _mm_mul_pd(fscal,dz11);
1589 /* Update vectorial force */
1590 fix1 = _mm_add_pd(fix1,tx);
1591 fiy1 = _mm_add_pd(fiy1,ty);
1592 fiz1 = _mm_add_pd(fiz1,tz);
1594 fjx1 = _mm_add_pd(fjx1,tx);
1595 fjy1 = _mm_add_pd(fjy1,ty);
1596 fjz1 = _mm_add_pd(fjz1,tz);
1598 /**************************
1599 * CALCULATE INTERACTIONS *
1600 **************************/
1602 r12 = _mm_mul_pd(rsq12,rinv12);
1604 /* EWALD ELECTROSTATICS */
1606 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1607 ewrt = _mm_mul_pd(r12,ewtabscale);
1608 ewitab = _mm_cvttpd_epi32(ewrt);
1609 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1610 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1612 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1613 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
1617 /* Calculate temporary vectorial force */
1618 tx = _mm_mul_pd(fscal,dx12);
1619 ty = _mm_mul_pd(fscal,dy12);
1620 tz = _mm_mul_pd(fscal,dz12);
1622 /* Update vectorial force */
1623 fix1 = _mm_add_pd(fix1,tx);
1624 fiy1 = _mm_add_pd(fiy1,ty);
1625 fiz1 = _mm_add_pd(fiz1,tz);
1627 fjx2 = _mm_add_pd(fjx2,tx);
1628 fjy2 = _mm_add_pd(fjy2,ty);
1629 fjz2 = _mm_add_pd(fjz2,tz);
1631 /**************************
1632 * CALCULATE INTERACTIONS *
1633 **************************/
1635 r13 = _mm_mul_pd(rsq13,rinv13);
1637 /* EWALD ELECTROSTATICS */
1639 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1640 ewrt = _mm_mul_pd(r13,ewtabscale);
1641 ewitab = _mm_cvttpd_epi32(ewrt);
1642 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1643 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1645 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1646 felec = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
1650 /* Calculate temporary vectorial force */
1651 tx = _mm_mul_pd(fscal,dx13);
1652 ty = _mm_mul_pd(fscal,dy13);
1653 tz = _mm_mul_pd(fscal,dz13);
1655 /* Update vectorial force */
1656 fix1 = _mm_add_pd(fix1,tx);
1657 fiy1 = _mm_add_pd(fiy1,ty);
1658 fiz1 = _mm_add_pd(fiz1,tz);
1660 fjx3 = _mm_add_pd(fjx3,tx);
1661 fjy3 = _mm_add_pd(fjy3,ty);
1662 fjz3 = _mm_add_pd(fjz3,tz);
1664 /**************************
1665 * CALCULATE INTERACTIONS *
1666 **************************/
1668 r21 = _mm_mul_pd(rsq21,rinv21);
1670 /* EWALD ELECTROSTATICS */
1672 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1673 ewrt = _mm_mul_pd(r21,ewtabscale);
1674 ewitab = _mm_cvttpd_epi32(ewrt);
1675 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1676 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1678 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1679 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
1683 /* Calculate temporary vectorial force */
1684 tx = _mm_mul_pd(fscal,dx21);
1685 ty = _mm_mul_pd(fscal,dy21);
1686 tz = _mm_mul_pd(fscal,dz21);
1688 /* Update vectorial force */
1689 fix2 = _mm_add_pd(fix2,tx);
1690 fiy2 = _mm_add_pd(fiy2,ty);
1691 fiz2 = _mm_add_pd(fiz2,tz);
1693 fjx1 = _mm_add_pd(fjx1,tx);
1694 fjy1 = _mm_add_pd(fjy1,ty);
1695 fjz1 = _mm_add_pd(fjz1,tz);
1697 /**************************
1698 * CALCULATE INTERACTIONS *
1699 **************************/
1701 r22 = _mm_mul_pd(rsq22,rinv22);
1703 /* EWALD ELECTROSTATICS */
1705 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1706 ewrt = _mm_mul_pd(r22,ewtabscale);
1707 ewitab = _mm_cvttpd_epi32(ewrt);
1708 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1709 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1711 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1712 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
1716 /* Calculate temporary vectorial force */
1717 tx = _mm_mul_pd(fscal,dx22);
1718 ty = _mm_mul_pd(fscal,dy22);
1719 tz = _mm_mul_pd(fscal,dz22);
1721 /* Update vectorial force */
1722 fix2 = _mm_add_pd(fix2,tx);
1723 fiy2 = _mm_add_pd(fiy2,ty);
1724 fiz2 = _mm_add_pd(fiz2,tz);
1726 fjx2 = _mm_add_pd(fjx2,tx);
1727 fjy2 = _mm_add_pd(fjy2,ty);
1728 fjz2 = _mm_add_pd(fjz2,tz);
1730 /**************************
1731 * CALCULATE INTERACTIONS *
1732 **************************/
1734 r23 = _mm_mul_pd(rsq23,rinv23);
1736 /* EWALD ELECTROSTATICS */
1738 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1739 ewrt = _mm_mul_pd(r23,ewtabscale);
1740 ewitab = _mm_cvttpd_epi32(ewrt);
1741 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1742 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1744 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1745 felec = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
1749 /* Calculate temporary vectorial force */
1750 tx = _mm_mul_pd(fscal,dx23);
1751 ty = _mm_mul_pd(fscal,dy23);
1752 tz = _mm_mul_pd(fscal,dz23);
1754 /* Update vectorial force */
1755 fix2 = _mm_add_pd(fix2,tx);
1756 fiy2 = _mm_add_pd(fiy2,ty);
1757 fiz2 = _mm_add_pd(fiz2,tz);
1759 fjx3 = _mm_add_pd(fjx3,tx);
1760 fjy3 = _mm_add_pd(fjy3,ty);
1761 fjz3 = _mm_add_pd(fjz3,tz);
1763 /**************************
1764 * CALCULATE INTERACTIONS *
1765 **************************/
1767 r31 = _mm_mul_pd(rsq31,rinv31);
1769 /* EWALD ELECTROSTATICS */
1771 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1772 ewrt = _mm_mul_pd(r31,ewtabscale);
1773 ewitab = _mm_cvttpd_epi32(ewrt);
1774 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1775 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1777 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1778 felec = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
1782 /* Calculate temporary vectorial force */
1783 tx = _mm_mul_pd(fscal,dx31);
1784 ty = _mm_mul_pd(fscal,dy31);
1785 tz = _mm_mul_pd(fscal,dz31);
1787 /* Update vectorial force */
1788 fix3 = _mm_add_pd(fix3,tx);
1789 fiy3 = _mm_add_pd(fiy3,ty);
1790 fiz3 = _mm_add_pd(fiz3,tz);
1792 fjx1 = _mm_add_pd(fjx1,tx);
1793 fjy1 = _mm_add_pd(fjy1,ty);
1794 fjz1 = _mm_add_pd(fjz1,tz);
1796 /**************************
1797 * CALCULATE INTERACTIONS *
1798 **************************/
1800 r32 = _mm_mul_pd(rsq32,rinv32);
1802 /* EWALD ELECTROSTATICS */
1804 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1805 ewrt = _mm_mul_pd(r32,ewtabscale);
1806 ewitab = _mm_cvttpd_epi32(ewrt);
1807 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1808 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1810 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1811 felec = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
1815 /* Calculate temporary vectorial force */
1816 tx = _mm_mul_pd(fscal,dx32);
1817 ty = _mm_mul_pd(fscal,dy32);
1818 tz = _mm_mul_pd(fscal,dz32);
1820 /* Update vectorial force */
1821 fix3 = _mm_add_pd(fix3,tx);
1822 fiy3 = _mm_add_pd(fiy3,ty);
1823 fiz3 = _mm_add_pd(fiz3,tz);
1825 fjx2 = _mm_add_pd(fjx2,tx);
1826 fjy2 = _mm_add_pd(fjy2,ty);
1827 fjz2 = _mm_add_pd(fjz2,tz);
1829 /**************************
1830 * CALCULATE INTERACTIONS *
1831 **************************/
1833 r33 = _mm_mul_pd(rsq33,rinv33);
1835 /* EWALD ELECTROSTATICS */
1837 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1838 ewrt = _mm_mul_pd(r33,ewtabscale);
1839 ewitab = _mm_cvttpd_epi32(ewrt);
1840 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1841 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1843 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1844 felec = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
1848 /* Calculate temporary vectorial force */
1849 tx = _mm_mul_pd(fscal,dx33);
1850 ty = _mm_mul_pd(fscal,dy33);
1851 tz = _mm_mul_pd(fscal,dz33);
1853 /* Update vectorial force */
1854 fix3 = _mm_add_pd(fix3,tx);
1855 fiy3 = _mm_add_pd(fiy3,ty);
1856 fiz3 = _mm_add_pd(fiz3,tz);
1858 fjx3 = _mm_add_pd(fjx3,tx);
1859 fjy3 = _mm_add_pd(fjy3,ty);
1860 fjz3 = _mm_add_pd(fjz3,tz);
1862 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);
1864 /* Inner loop uses 354 flops */
1867 if(jidx<j_index_end)
1871 j_coord_offsetA = DIM*jnrA;
1873 /* load j atom coordinates */
1874 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1875 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1876 &jy2,&jz2,&jx3,&jy3,&jz3);
1878 /* Calculate displacement vector */
1879 dx00 = _mm_sub_pd(ix0,jx0);
1880 dy00 = _mm_sub_pd(iy0,jy0);
1881 dz00 = _mm_sub_pd(iz0,jz0);
1882 dx11 = _mm_sub_pd(ix1,jx1);
1883 dy11 = _mm_sub_pd(iy1,jy1);
1884 dz11 = _mm_sub_pd(iz1,jz1);
1885 dx12 = _mm_sub_pd(ix1,jx2);
1886 dy12 = _mm_sub_pd(iy1,jy2);
1887 dz12 = _mm_sub_pd(iz1,jz2);
1888 dx13 = _mm_sub_pd(ix1,jx3);
1889 dy13 = _mm_sub_pd(iy1,jy3);
1890 dz13 = _mm_sub_pd(iz1,jz3);
1891 dx21 = _mm_sub_pd(ix2,jx1);
1892 dy21 = _mm_sub_pd(iy2,jy1);
1893 dz21 = _mm_sub_pd(iz2,jz1);
1894 dx22 = _mm_sub_pd(ix2,jx2);
1895 dy22 = _mm_sub_pd(iy2,jy2);
1896 dz22 = _mm_sub_pd(iz2,jz2);
1897 dx23 = _mm_sub_pd(ix2,jx3);
1898 dy23 = _mm_sub_pd(iy2,jy3);
1899 dz23 = _mm_sub_pd(iz2,jz3);
1900 dx31 = _mm_sub_pd(ix3,jx1);
1901 dy31 = _mm_sub_pd(iy3,jy1);
1902 dz31 = _mm_sub_pd(iz3,jz1);
1903 dx32 = _mm_sub_pd(ix3,jx2);
1904 dy32 = _mm_sub_pd(iy3,jy2);
1905 dz32 = _mm_sub_pd(iz3,jz2);
1906 dx33 = _mm_sub_pd(ix3,jx3);
1907 dy33 = _mm_sub_pd(iy3,jy3);
1908 dz33 = _mm_sub_pd(iz3,jz3);
1910 /* Calculate squared distance and things based on it */
1911 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1912 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1913 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1914 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1915 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1916 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1917 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1918 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1919 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1920 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1922 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1923 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1924 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1925 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1926 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1927 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1928 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1929 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1930 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1932 rinvsq00 = gmx_mm_inv_pd(rsq00);
1933 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1934 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1935 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1936 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1937 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1938 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1939 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1940 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1941 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1943 fjx0 = _mm_setzero_pd();
1944 fjy0 = _mm_setzero_pd();
1945 fjz0 = _mm_setzero_pd();
1946 fjx1 = _mm_setzero_pd();
1947 fjy1 = _mm_setzero_pd();
1948 fjz1 = _mm_setzero_pd();
1949 fjx2 = _mm_setzero_pd();
1950 fjy2 = _mm_setzero_pd();
1951 fjz2 = _mm_setzero_pd();
1952 fjx3 = _mm_setzero_pd();
1953 fjy3 = _mm_setzero_pd();
1954 fjz3 = _mm_setzero_pd();
1956 /**************************
1957 * CALCULATE INTERACTIONS *
1958 **************************/
1960 /* LENNARD-JONES DISPERSION/REPULSION */
1962 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1963 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1967 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1969 /* Calculate temporary vectorial force */
1970 tx = _mm_mul_pd(fscal,dx00);
1971 ty = _mm_mul_pd(fscal,dy00);
1972 tz = _mm_mul_pd(fscal,dz00);
1974 /* Update vectorial force */
1975 fix0 = _mm_add_pd(fix0,tx);
1976 fiy0 = _mm_add_pd(fiy0,ty);
1977 fiz0 = _mm_add_pd(fiz0,tz);
1979 fjx0 = _mm_add_pd(fjx0,tx);
1980 fjy0 = _mm_add_pd(fjy0,ty);
1981 fjz0 = _mm_add_pd(fjz0,tz);
1983 /**************************
1984 * CALCULATE INTERACTIONS *
1985 **************************/
1987 r11 = _mm_mul_pd(rsq11,rinv11);
1989 /* EWALD ELECTROSTATICS */
1991 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1992 ewrt = _mm_mul_pd(r11,ewtabscale);
1993 ewitab = _mm_cvttpd_epi32(ewrt);
1994 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1995 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1996 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1997 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
2001 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2003 /* Calculate temporary vectorial force */
2004 tx = _mm_mul_pd(fscal,dx11);
2005 ty = _mm_mul_pd(fscal,dy11);
2006 tz = _mm_mul_pd(fscal,dz11);
2008 /* Update vectorial force */
2009 fix1 = _mm_add_pd(fix1,tx);
2010 fiy1 = _mm_add_pd(fiy1,ty);
2011 fiz1 = _mm_add_pd(fiz1,tz);
2013 fjx1 = _mm_add_pd(fjx1,tx);
2014 fjy1 = _mm_add_pd(fjy1,ty);
2015 fjz1 = _mm_add_pd(fjz1,tz);
2017 /**************************
2018 * CALCULATE INTERACTIONS *
2019 **************************/
2021 r12 = _mm_mul_pd(rsq12,rinv12);
2023 /* EWALD ELECTROSTATICS */
2025 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2026 ewrt = _mm_mul_pd(r12,ewtabscale);
2027 ewitab = _mm_cvttpd_epi32(ewrt);
2028 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2029 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2030 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2031 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
2035 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2037 /* Calculate temporary vectorial force */
2038 tx = _mm_mul_pd(fscal,dx12);
2039 ty = _mm_mul_pd(fscal,dy12);
2040 tz = _mm_mul_pd(fscal,dz12);
2042 /* Update vectorial force */
2043 fix1 = _mm_add_pd(fix1,tx);
2044 fiy1 = _mm_add_pd(fiy1,ty);
2045 fiz1 = _mm_add_pd(fiz1,tz);
2047 fjx2 = _mm_add_pd(fjx2,tx);
2048 fjy2 = _mm_add_pd(fjy2,ty);
2049 fjz2 = _mm_add_pd(fjz2,tz);
2051 /**************************
2052 * CALCULATE INTERACTIONS *
2053 **************************/
2055 r13 = _mm_mul_pd(rsq13,rinv13);
2057 /* EWALD ELECTROSTATICS */
2059 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2060 ewrt = _mm_mul_pd(r13,ewtabscale);
2061 ewitab = _mm_cvttpd_epi32(ewrt);
2062 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2063 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2064 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2065 felec = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
2069 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2071 /* Calculate temporary vectorial force */
2072 tx = _mm_mul_pd(fscal,dx13);
2073 ty = _mm_mul_pd(fscal,dy13);
2074 tz = _mm_mul_pd(fscal,dz13);
2076 /* Update vectorial force */
2077 fix1 = _mm_add_pd(fix1,tx);
2078 fiy1 = _mm_add_pd(fiy1,ty);
2079 fiz1 = _mm_add_pd(fiz1,tz);
2081 fjx3 = _mm_add_pd(fjx3,tx);
2082 fjy3 = _mm_add_pd(fjy3,ty);
2083 fjz3 = _mm_add_pd(fjz3,tz);
2085 /**************************
2086 * CALCULATE INTERACTIONS *
2087 **************************/
2089 r21 = _mm_mul_pd(rsq21,rinv21);
2091 /* EWALD ELECTROSTATICS */
2093 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2094 ewrt = _mm_mul_pd(r21,ewtabscale);
2095 ewitab = _mm_cvttpd_epi32(ewrt);
2096 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2097 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2098 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2099 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
2103 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2105 /* Calculate temporary vectorial force */
2106 tx = _mm_mul_pd(fscal,dx21);
2107 ty = _mm_mul_pd(fscal,dy21);
2108 tz = _mm_mul_pd(fscal,dz21);
2110 /* Update vectorial force */
2111 fix2 = _mm_add_pd(fix2,tx);
2112 fiy2 = _mm_add_pd(fiy2,ty);
2113 fiz2 = _mm_add_pd(fiz2,tz);
2115 fjx1 = _mm_add_pd(fjx1,tx);
2116 fjy1 = _mm_add_pd(fjy1,ty);
2117 fjz1 = _mm_add_pd(fjz1,tz);
2119 /**************************
2120 * CALCULATE INTERACTIONS *
2121 **************************/
2123 r22 = _mm_mul_pd(rsq22,rinv22);
2125 /* EWALD ELECTROSTATICS */
2127 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2128 ewrt = _mm_mul_pd(r22,ewtabscale);
2129 ewitab = _mm_cvttpd_epi32(ewrt);
2130 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2131 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2132 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2133 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
2137 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2139 /* Calculate temporary vectorial force */
2140 tx = _mm_mul_pd(fscal,dx22);
2141 ty = _mm_mul_pd(fscal,dy22);
2142 tz = _mm_mul_pd(fscal,dz22);
2144 /* Update vectorial force */
2145 fix2 = _mm_add_pd(fix2,tx);
2146 fiy2 = _mm_add_pd(fiy2,ty);
2147 fiz2 = _mm_add_pd(fiz2,tz);
2149 fjx2 = _mm_add_pd(fjx2,tx);
2150 fjy2 = _mm_add_pd(fjy2,ty);
2151 fjz2 = _mm_add_pd(fjz2,tz);
2153 /**************************
2154 * CALCULATE INTERACTIONS *
2155 **************************/
2157 r23 = _mm_mul_pd(rsq23,rinv23);
2159 /* EWALD ELECTROSTATICS */
2161 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2162 ewrt = _mm_mul_pd(r23,ewtabscale);
2163 ewitab = _mm_cvttpd_epi32(ewrt);
2164 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2165 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2166 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2167 felec = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
2171 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2173 /* Calculate temporary vectorial force */
2174 tx = _mm_mul_pd(fscal,dx23);
2175 ty = _mm_mul_pd(fscal,dy23);
2176 tz = _mm_mul_pd(fscal,dz23);
2178 /* Update vectorial force */
2179 fix2 = _mm_add_pd(fix2,tx);
2180 fiy2 = _mm_add_pd(fiy2,ty);
2181 fiz2 = _mm_add_pd(fiz2,tz);
2183 fjx3 = _mm_add_pd(fjx3,tx);
2184 fjy3 = _mm_add_pd(fjy3,ty);
2185 fjz3 = _mm_add_pd(fjz3,tz);
2187 /**************************
2188 * CALCULATE INTERACTIONS *
2189 **************************/
2191 r31 = _mm_mul_pd(rsq31,rinv31);
2193 /* EWALD ELECTROSTATICS */
2195 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2196 ewrt = _mm_mul_pd(r31,ewtabscale);
2197 ewitab = _mm_cvttpd_epi32(ewrt);
2198 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2199 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2200 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2201 felec = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
2205 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2207 /* Calculate temporary vectorial force */
2208 tx = _mm_mul_pd(fscal,dx31);
2209 ty = _mm_mul_pd(fscal,dy31);
2210 tz = _mm_mul_pd(fscal,dz31);
2212 /* Update vectorial force */
2213 fix3 = _mm_add_pd(fix3,tx);
2214 fiy3 = _mm_add_pd(fiy3,ty);
2215 fiz3 = _mm_add_pd(fiz3,tz);
2217 fjx1 = _mm_add_pd(fjx1,tx);
2218 fjy1 = _mm_add_pd(fjy1,ty);
2219 fjz1 = _mm_add_pd(fjz1,tz);
2221 /**************************
2222 * CALCULATE INTERACTIONS *
2223 **************************/
2225 r32 = _mm_mul_pd(rsq32,rinv32);
2227 /* EWALD ELECTROSTATICS */
2229 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2230 ewrt = _mm_mul_pd(r32,ewtabscale);
2231 ewitab = _mm_cvttpd_epi32(ewrt);
2232 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2233 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2234 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2235 felec = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
2239 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2241 /* Calculate temporary vectorial force */
2242 tx = _mm_mul_pd(fscal,dx32);
2243 ty = _mm_mul_pd(fscal,dy32);
2244 tz = _mm_mul_pd(fscal,dz32);
2246 /* Update vectorial force */
2247 fix3 = _mm_add_pd(fix3,tx);
2248 fiy3 = _mm_add_pd(fiy3,ty);
2249 fiz3 = _mm_add_pd(fiz3,tz);
2251 fjx2 = _mm_add_pd(fjx2,tx);
2252 fjy2 = _mm_add_pd(fjy2,ty);
2253 fjz2 = _mm_add_pd(fjz2,tz);
2255 /**************************
2256 * CALCULATE INTERACTIONS *
2257 **************************/
2259 r33 = _mm_mul_pd(rsq33,rinv33);
2261 /* EWALD ELECTROSTATICS */
2263 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2264 ewrt = _mm_mul_pd(r33,ewtabscale);
2265 ewitab = _mm_cvttpd_epi32(ewrt);
2266 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2267 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2268 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2269 felec = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
2273 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2275 /* Calculate temporary vectorial force */
2276 tx = _mm_mul_pd(fscal,dx33);
2277 ty = _mm_mul_pd(fscal,dy33);
2278 tz = _mm_mul_pd(fscal,dz33);
2280 /* Update vectorial force */
2281 fix3 = _mm_add_pd(fix3,tx);
2282 fiy3 = _mm_add_pd(fiy3,ty);
2283 fiz3 = _mm_add_pd(fiz3,tz);
2285 fjx3 = _mm_add_pd(fjx3,tx);
2286 fjy3 = _mm_add_pd(fjy3,ty);
2287 fjz3 = _mm_add_pd(fjz3,tz);
2289 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2291 /* Inner loop uses 354 flops */
2294 /* End of innermost loop */
2296 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2297 f+i_coord_offset,fshift+i_shift_offset);
2299 /* Increment number of inner iterations */
2300 inneriter += j_index_end - j_index_start;
2302 /* Outer loop uses 24 flops */
2305 /* Increment number of outer iterations */
2308 /* Update outer/inner flops */
2310 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*354);