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36 * Note: this file was generated by the GROMACS sse2_double kernel generator.
42 #include "../nb_kernel.h"
43 #include "gromacs/legacyheaders/types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "gromacs/legacyheaders/nrnb.h"
47 #include "gromacs/simd/math_x86_sse2_double.h"
48 #include "kernelutil_x86_sse2_double.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJEw_GeomW4W4_VF_sse2_double
52 * Electrostatics interaction: Ewald
53 * VdW interaction: LJEwald
54 * Geometry: Water4-Water4
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecEw_VdwLJEw_GeomW4W4_VF_sse2_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);
124 __m128d ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
126 __m128d one_half = _mm_set1_pd(0.5);
127 __m128d minus_one = _mm_set1_pd(-1.0);
129 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
131 __m128d dummy_mask,cutoff_mask;
132 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
133 __m128d one = _mm_set1_pd(1.0);
134 __m128d two = _mm_set1_pd(2.0);
140 jindex = nlist->jindex;
142 shiftidx = nlist->shift;
144 shiftvec = fr->shift_vec[0];
145 fshift = fr->fshift[0];
146 facel = _mm_set1_pd(fr->epsfac);
147 charge = mdatoms->chargeA;
148 nvdwtype = fr->ntype;
150 vdwtype = mdatoms->typeA;
151 vdwgridparam = fr->ljpme_c6grid;
152 sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
153 ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
154 ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
156 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
157 ewtab = fr->ic->tabq_coul_FDV0;
158 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
159 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
161 /* Setup water-specific parameters */
162 inr = nlist->iinr[0];
163 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
164 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
165 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
166 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
168 jq1 = _mm_set1_pd(charge[inr+1]);
169 jq2 = _mm_set1_pd(charge[inr+2]);
170 jq3 = _mm_set1_pd(charge[inr+3]);
171 vdwjidx0A = 2*vdwtype[inr+0];
172 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
173 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
174 c6grid_00 = _mm_set1_pd(vdwgridparam[vdwioffset0+vdwjidx0A]);
175 qq11 = _mm_mul_pd(iq1,jq1);
176 qq12 = _mm_mul_pd(iq1,jq2);
177 qq13 = _mm_mul_pd(iq1,jq3);
178 qq21 = _mm_mul_pd(iq2,jq1);
179 qq22 = _mm_mul_pd(iq2,jq2);
180 qq23 = _mm_mul_pd(iq2,jq3);
181 qq31 = _mm_mul_pd(iq3,jq1);
182 qq32 = _mm_mul_pd(iq3,jq2);
183 qq33 = _mm_mul_pd(iq3,jq3);
185 /* Avoid stupid compiler warnings */
193 /* Start outer loop over neighborlists */
194 for(iidx=0; iidx<nri; iidx++)
196 /* Load shift vector for this list */
197 i_shift_offset = DIM*shiftidx[iidx];
199 /* Load limits for loop over neighbors */
200 j_index_start = jindex[iidx];
201 j_index_end = jindex[iidx+1];
203 /* Get outer coordinate index */
205 i_coord_offset = DIM*inr;
207 /* Load i particle coords and add shift vector */
208 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
209 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
211 fix0 = _mm_setzero_pd();
212 fiy0 = _mm_setzero_pd();
213 fiz0 = _mm_setzero_pd();
214 fix1 = _mm_setzero_pd();
215 fiy1 = _mm_setzero_pd();
216 fiz1 = _mm_setzero_pd();
217 fix2 = _mm_setzero_pd();
218 fiy2 = _mm_setzero_pd();
219 fiz2 = _mm_setzero_pd();
220 fix3 = _mm_setzero_pd();
221 fiy3 = _mm_setzero_pd();
222 fiz3 = _mm_setzero_pd();
224 /* Reset potential sums */
225 velecsum = _mm_setzero_pd();
226 vvdwsum = _mm_setzero_pd();
228 /* Start inner kernel loop */
229 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
232 /* Get j neighbor index, and coordinate index */
235 j_coord_offsetA = DIM*jnrA;
236 j_coord_offsetB = DIM*jnrB;
238 /* load j atom coordinates */
239 gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
240 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
241 &jy2,&jz2,&jx3,&jy3,&jz3);
243 /* Calculate displacement vector */
244 dx00 = _mm_sub_pd(ix0,jx0);
245 dy00 = _mm_sub_pd(iy0,jy0);
246 dz00 = _mm_sub_pd(iz0,jz0);
247 dx11 = _mm_sub_pd(ix1,jx1);
248 dy11 = _mm_sub_pd(iy1,jy1);
249 dz11 = _mm_sub_pd(iz1,jz1);
250 dx12 = _mm_sub_pd(ix1,jx2);
251 dy12 = _mm_sub_pd(iy1,jy2);
252 dz12 = _mm_sub_pd(iz1,jz2);
253 dx13 = _mm_sub_pd(ix1,jx3);
254 dy13 = _mm_sub_pd(iy1,jy3);
255 dz13 = _mm_sub_pd(iz1,jz3);
256 dx21 = _mm_sub_pd(ix2,jx1);
257 dy21 = _mm_sub_pd(iy2,jy1);
258 dz21 = _mm_sub_pd(iz2,jz1);
259 dx22 = _mm_sub_pd(ix2,jx2);
260 dy22 = _mm_sub_pd(iy2,jy2);
261 dz22 = _mm_sub_pd(iz2,jz2);
262 dx23 = _mm_sub_pd(ix2,jx3);
263 dy23 = _mm_sub_pd(iy2,jy3);
264 dz23 = _mm_sub_pd(iz2,jz3);
265 dx31 = _mm_sub_pd(ix3,jx1);
266 dy31 = _mm_sub_pd(iy3,jy1);
267 dz31 = _mm_sub_pd(iz3,jz1);
268 dx32 = _mm_sub_pd(ix3,jx2);
269 dy32 = _mm_sub_pd(iy3,jy2);
270 dz32 = _mm_sub_pd(iz3,jz2);
271 dx33 = _mm_sub_pd(ix3,jx3);
272 dy33 = _mm_sub_pd(iy3,jy3);
273 dz33 = _mm_sub_pd(iz3,jz3);
275 /* Calculate squared distance and things based on it */
276 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
277 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
278 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
279 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
280 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
281 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
282 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
283 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
284 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
285 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
287 rinv00 = gmx_mm_invsqrt_pd(rsq00);
288 rinv11 = gmx_mm_invsqrt_pd(rsq11);
289 rinv12 = gmx_mm_invsqrt_pd(rsq12);
290 rinv13 = gmx_mm_invsqrt_pd(rsq13);
291 rinv21 = gmx_mm_invsqrt_pd(rsq21);
292 rinv22 = gmx_mm_invsqrt_pd(rsq22);
293 rinv23 = gmx_mm_invsqrt_pd(rsq23);
294 rinv31 = gmx_mm_invsqrt_pd(rsq31);
295 rinv32 = gmx_mm_invsqrt_pd(rsq32);
296 rinv33 = gmx_mm_invsqrt_pd(rsq33);
298 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
299 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
300 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
301 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
302 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
303 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
304 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
305 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
306 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
307 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
309 fjx0 = _mm_setzero_pd();
310 fjy0 = _mm_setzero_pd();
311 fjz0 = _mm_setzero_pd();
312 fjx1 = _mm_setzero_pd();
313 fjy1 = _mm_setzero_pd();
314 fjz1 = _mm_setzero_pd();
315 fjx2 = _mm_setzero_pd();
316 fjy2 = _mm_setzero_pd();
317 fjz2 = _mm_setzero_pd();
318 fjx3 = _mm_setzero_pd();
319 fjy3 = _mm_setzero_pd();
320 fjz3 = _mm_setzero_pd();
322 /**************************
323 * CALCULATE INTERACTIONS *
324 **************************/
326 r00 = _mm_mul_pd(rsq00,rinv00);
328 /* Analytical LJ-PME */
329 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
330 ewcljrsq = _mm_mul_pd(ewclj2,rsq00);
331 ewclj6 = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
332 exponent = gmx_simd_exp_d(ewcljrsq);
333 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
334 poly = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
335 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
336 vvdw6 = _mm_mul_pd(_mm_sub_pd(c6_00,_mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly))),rinvsix);
337 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
338 vvdw = _mm_sub_pd(_mm_mul_pd(vvdw12,one_twelfth),_mm_mul_pd(vvdw6,one_sixth));
339 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
340 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,_mm_sub_pd(vvdw6,_mm_mul_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6)))),rinvsq00);
342 /* Update potential sum for this i atom from the interaction with this j atom. */
343 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
347 /* Calculate temporary vectorial force */
348 tx = _mm_mul_pd(fscal,dx00);
349 ty = _mm_mul_pd(fscal,dy00);
350 tz = _mm_mul_pd(fscal,dz00);
352 /* Update vectorial force */
353 fix0 = _mm_add_pd(fix0,tx);
354 fiy0 = _mm_add_pd(fiy0,ty);
355 fiz0 = _mm_add_pd(fiz0,tz);
357 fjx0 = _mm_add_pd(fjx0,tx);
358 fjy0 = _mm_add_pd(fjy0,ty);
359 fjz0 = _mm_add_pd(fjz0,tz);
361 /**************************
362 * CALCULATE INTERACTIONS *
363 **************************/
365 r11 = _mm_mul_pd(rsq11,rinv11);
367 /* EWALD ELECTROSTATICS */
369 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
370 ewrt = _mm_mul_pd(r11,ewtabscale);
371 ewitab = _mm_cvttpd_epi32(ewrt);
372 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
373 ewitab = _mm_slli_epi32(ewitab,2);
374 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
375 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
376 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
377 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
378 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
379 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
380 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
381 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
382 velec = _mm_mul_pd(qq11,_mm_sub_pd(rinv11,velec));
383 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
385 /* Update potential sum for this i atom from the interaction with this j atom. */
386 velecsum = _mm_add_pd(velecsum,velec);
390 /* Calculate temporary vectorial force */
391 tx = _mm_mul_pd(fscal,dx11);
392 ty = _mm_mul_pd(fscal,dy11);
393 tz = _mm_mul_pd(fscal,dz11);
395 /* Update vectorial force */
396 fix1 = _mm_add_pd(fix1,tx);
397 fiy1 = _mm_add_pd(fiy1,ty);
398 fiz1 = _mm_add_pd(fiz1,tz);
400 fjx1 = _mm_add_pd(fjx1,tx);
401 fjy1 = _mm_add_pd(fjy1,ty);
402 fjz1 = _mm_add_pd(fjz1,tz);
404 /**************************
405 * CALCULATE INTERACTIONS *
406 **************************/
408 r12 = _mm_mul_pd(rsq12,rinv12);
410 /* EWALD ELECTROSTATICS */
412 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
413 ewrt = _mm_mul_pd(r12,ewtabscale);
414 ewitab = _mm_cvttpd_epi32(ewrt);
415 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
416 ewitab = _mm_slli_epi32(ewitab,2);
417 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
418 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
419 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
420 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
421 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
422 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
423 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
424 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
425 velec = _mm_mul_pd(qq12,_mm_sub_pd(rinv12,velec));
426 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
428 /* Update potential sum for this i atom from the interaction with this j atom. */
429 velecsum = _mm_add_pd(velecsum,velec);
433 /* Calculate temporary vectorial force */
434 tx = _mm_mul_pd(fscal,dx12);
435 ty = _mm_mul_pd(fscal,dy12);
436 tz = _mm_mul_pd(fscal,dz12);
438 /* Update vectorial force */
439 fix1 = _mm_add_pd(fix1,tx);
440 fiy1 = _mm_add_pd(fiy1,ty);
441 fiz1 = _mm_add_pd(fiz1,tz);
443 fjx2 = _mm_add_pd(fjx2,tx);
444 fjy2 = _mm_add_pd(fjy2,ty);
445 fjz2 = _mm_add_pd(fjz2,tz);
447 /**************************
448 * CALCULATE INTERACTIONS *
449 **************************/
451 r13 = _mm_mul_pd(rsq13,rinv13);
453 /* EWALD ELECTROSTATICS */
455 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
456 ewrt = _mm_mul_pd(r13,ewtabscale);
457 ewitab = _mm_cvttpd_epi32(ewrt);
458 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
459 ewitab = _mm_slli_epi32(ewitab,2);
460 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
461 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
462 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
463 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
464 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
465 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
466 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
467 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
468 velec = _mm_mul_pd(qq13,_mm_sub_pd(rinv13,velec));
469 felec = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
471 /* Update potential sum for this i atom from the interaction with this j atom. */
472 velecsum = _mm_add_pd(velecsum,velec);
476 /* Calculate temporary vectorial force */
477 tx = _mm_mul_pd(fscal,dx13);
478 ty = _mm_mul_pd(fscal,dy13);
479 tz = _mm_mul_pd(fscal,dz13);
481 /* Update vectorial force */
482 fix1 = _mm_add_pd(fix1,tx);
483 fiy1 = _mm_add_pd(fiy1,ty);
484 fiz1 = _mm_add_pd(fiz1,tz);
486 fjx3 = _mm_add_pd(fjx3,tx);
487 fjy3 = _mm_add_pd(fjy3,ty);
488 fjz3 = _mm_add_pd(fjz3,tz);
490 /**************************
491 * CALCULATE INTERACTIONS *
492 **************************/
494 r21 = _mm_mul_pd(rsq21,rinv21);
496 /* EWALD ELECTROSTATICS */
498 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
499 ewrt = _mm_mul_pd(r21,ewtabscale);
500 ewitab = _mm_cvttpd_epi32(ewrt);
501 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
502 ewitab = _mm_slli_epi32(ewitab,2);
503 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
504 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
505 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
506 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
507 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
508 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
509 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
510 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
511 velec = _mm_mul_pd(qq21,_mm_sub_pd(rinv21,velec));
512 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
514 /* Update potential sum for this i atom from the interaction with this j atom. */
515 velecsum = _mm_add_pd(velecsum,velec);
519 /* Calculate temporary vectorial force */
520 tx = _mm_mul_pd(fscal,dx21);
521 ty = _mm_mul_pd(fscal,dy21);
522 tz = _mm_mul_pd(fscal,dz21);
524 /* Update vectorial force */
525 fix2 = _mm_add_pd(fix2,tx);
526 fiy2 = _mm_add_pd(fiy2,ty);
527 fiz2 = _mm_add_pd(fiz2,tz);
529 fjx1 = _mm_add_pd(fjx1,tx);
530 fjy1 = _mm_add_pd(fjy1,ty);
531 fjz1 = _mm_add_pd(fjz1,tz);
533 /**************************
534 * CALCULATE INTERACTIONS *
535 **************************/
537 r22 = _mm_mul_pd(rsq22,rinv22);
539 /* EWALD ELECTROSTATICS */
541 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
542 ewrt = _mm_mul_pd(r22,ewtabscale);
543 ewitab = _mm_cvttpd_epi32(ewrt);
544 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
545 ewitab = _mm_slli_epi32(ewitab,2);
546 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
547 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
548 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
549 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
550 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
551 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
552 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
553 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
554 velec = _mm_mul_pd(qq22,_mm_sub_pd(rinv22,velec));
555 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
557 /* Update potential sum for this i atom from the interaction with this j atom. */
558 velecsum = _mm_add_pd(velecsum,velec);
562 /* Calculate temporary vectorial force */
563 tx = _mm_mul_pd(fscal,dx22);
564 ty = _mm_mul_pd(fscal,dy22);
565 tz = _mm_mul_pd(fscal,dz22);
567 /* Update vectorial force */
568 fix2 = _mm_add_pd(fix2,tx);
569 fiy2 = _mm_add_pd(fiy2,ty);
570 fiz2 = _mm_add_pd(fiz2,tz);
572 fjx2 = _mm_add_pd(fjx2,tx);
573 fjy2 = _mm_add_pd(fjy2,ty);
574 fjz2 = _mm_add_pd(fjz2,tz);
576 /**************************
577 * CALCULATE INTERACTIONS *
578 **************************/
580 r23 = _mm_mul_pd(rsq23,rinv23);
582 /* EWALD ELECTROSTATICS */
584 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
585 ewrt = _mm_mul_pd(r23,ewtabscale);
586 ewitab = _mm_cvttpd_epi32(ewrt);
587 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
588 ewitab = _mm_slli_epi32(ewitab,2);
589 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
590 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
591 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
592 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
593 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
594 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
595 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
596 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
597 velec = _mm_mul_pd(qq23,_mm_sub_pd(rinv23,velec));
598 felec = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
600 /* Update potential sum for this i atom from the interaction with this j atom. */
601 velecsum = _mm_add_pd(velecsum,velec);
605 /* Calculate temporary vectorial force */
606 tx = _mm_mul_pd(fscal,dx23);
607 ty = _mm_mul_pd(fscal,dy23);
608 tz = _mm_mul_pd(fscal,dz23);
610 /* Update vectorial force */
611 fix2 = _mm_add_pd(fix2,tx);
612 fiy2 = _mm_add_pd(fiy2,ty);
613 fiz2 = _mm_add_pd(fiz2,tz);
615 fjx3 = _mm_add_pd(fjx3,tx);
616 fjy3 = _mm_add_pd(fjy3,ty);
617 fjz3 = _mm_add_pd(fjz3,tz);
619 /**************************
620 * CALCULATE INTERACTIONS *
621 **************************/
623 r31 = _mm_mul_pd(rsq31,rinv31);
625 /* EWALD ELECTROSTATICS */
627 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
628 ewrt = _mm_mul_pd(r31,ewtabscale);
629 ewitab = _mm_cvttpd_epi32(ewrt);
630 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
631 ewitab = _mm_slli_epi32(ewitab,2);
632 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
633 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
634 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
635 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
636 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
637 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
638 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
639 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
640 velec = _mm_mul_pd(qq31,_mm_sub_pd(rinv31,velec));
641 felec = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
643 /* Update potential sum for this i atom from the interaction with this j atom. */
644 velecsum = _mm_add_pd(velecsum,velec);
648 /* Calculate temporary vectorial force */
649 tx = _mm_mul_pd(fscal,dx31);
650 ty = _mm_mul_pd(fscal,dy31);
651 tz = _mm_mul_pd(fscal,dz31);
653 /* Update vectorial force */
654 fix3 = _mm_add_pd(fix3,tx);
655 fiy3 = _mm_add_pd(fiy3,ty);
656 fiz3 = _mm_add_pd(fiz3,tz);
658 fjx1 = _mm_add_pd(fjx1,tx);
659 fjy1 = _mm_add_pd(fjy1,ty);
660 fjz1 = _mm_add_pd(fjz1,tz);
662 /**************************
663 * CALCULATE INTERACTIONS *
664 **************************/
666 r32 = _mm_mul_pd(rsq32,rinv32);
668 /* EWALD ELECTROSTATICS */
670 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
671 ewrt = _mm_mul_pd(r32,ewtabscale);
672 ewitab = _mm_cvttpd_epi32(ewrt);
673 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
674 ewitab = _mm_slli_epi32(ewitab,2);
675 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
676 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
677 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
678 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
679 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
680 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
681 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
682 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
683 velec = _mm_mul_pd(qq32,_mm_sub_pd(rinv32,velec));
684 felec = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
686 /* Update potential sum for this i atom from the interaction with this j atom. */
687 velecsum = _mm_add_pd(velecsum,velec);
691 /* Calculate temporary vectorial force */
692 tx = _mm_mul_pd(fscal,dx32);
693 ty = _mm_mul_pd(fscal,dy32);
694 tz = _mm_mul_pd(fscal,dz32);
696 /* Update vectorial force */
697 fix3 = _mm_add_pd(fix3,tx);
698 fiy3 = _mm_add_pd(fiy3,ty);
699 fiz3 = _mm_add_pd(fiz3,tz);
701 fjx2 = _mm_add_pd(fjx2,tx);
702 fjy2 = _mm_add_pd(fjy2,ty);
703 fjz2 = _mm_add_pd(fjz2,tz);
705 /**************************
706 * CALCULATE INTERACTIONS *
707 **************************/
709 r33 = _mm_mul_pd(rsq33,rinv33);
711 /* EWALD ELECTROSTATICS */
713 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
714 ewrt = _mm_mul_pd(r33,ewtabscale);
715 ewitab = _mm_cvttpd_epi32(ewrt);
716 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
717 ewitab = _mm_slli_epi32(ewitab,2);
718 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
719 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
720 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
721 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
722 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
723 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
724 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
725 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
726 velec = _mm_mul_pd(qq33,_mm_sub_pd(rinv33,velec));
727 felec = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
729 /* Update potential sum for this i atom from the interaction with this j atom. */
730 velecsum = _mm_add_pd(velecsum,velec);
734 /* Calculate temporary vectorial force */
735 tx = _mm_mul_pd(fscal,dx33);
736 ty = _mm_mul_pd(fscal,dy33);
737 tz = _mm_mul_pd(fscal,dz33);
739 /* Update vectorial force */
740 fix3 = _mm_add_pd(fix3,tx);
741 fiy3 = _mm_add_pd(fiy3,ty);
742 fiz3 = _mm_add_pd(fiz3,tz);
744 fjx3 = _mm_add_pd(fjx3,tx);
745 fjy3 = _mm_add_pd(fjy3,ty);
746 fjz3 = _mm_add_pd(fjz3,tz);
748 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);
750 /* Inner loop uses 423 flops */
757 j_coord_offsetA = DIM*jnrA;
759 /* load j atom coordinates */
760 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
761 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
762 &jy2,&jz2,&jx3,&jy3,&jz3);
764 /* Calculate displacement vector */
765 dx00 = _mm_sub_pd(ix0,jx0);
766 dy00 = _mm_sub_pd(iy0,jy0);
767 dz00 = _mm_sub_pd(iz0,jz0);
768 dx11 = _mm_sub_pd(ix1,jx1);
769 dy11 = _mm_sub_pd(iy1,jy1);
770 dz11 = _mm_sub_pd(iz1,jz1);
771 dx12 = _mm_sub_pd(ix1,jx2);
772 dy12 = _mm_sub_pd(iy1,jy2);
773 dz12 = _mm_sub_pd(iz1,jz2);
774 dx13 = _mm_sub_pd(ix1,jx3);
775 dy13 = _mm_sub_pd(iy1,jy3);
776 dz13 = _mm_sub_pd(iz1,jz3);
777 dx21 = _mm_sub_pd(ix2,jx1);
778 dy21 = _mm_sub_pd(iy2,jy1);
779 dz21 = _mm_sub_pd(iz2,jz1);
780 dx22 = _mm_sub_pd(ix2,jx2);
781 dy22 = _mm_sub_pd(iy2,jy2);
782 dz22 = _mm_sub_pd(iz2,jz2);
783 dx23 = _mm_sub_pd(ix2,jx3);
784 dy23 = _mm_sub_pd(iy2,jy3);
785 dz23 = _mm_sub_pd(iz2,jz3);
786 dx31 = _mm_sub_pd(ix3,jx1);
787 dy31 = _mm_sub_pd(iy3,jy1);
788 dz31 = _mm_sub_pd(iz3,jz1);
789 dx32 = _mm_sub_pd(ix3,jx2);
790 dy32 = _mm_sub_pd(iy3,jy2);
791 dz32 = _mm_sub_pd(iz3,jz2);
792 dx33 = _mm_sub_pd(ix3,jx3);
793 dy33 = _mm_sub_pd(iy3,jy3);
794 dz33 = _mm_sub_pd(iz3,jz3);
796 /* Calculate squared distance and things based on it */
797 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
798 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
799 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
800 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
801 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
802 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
803 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
804 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
805 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
806 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
808 rinv00 = gmx_mm_invsqrt_pd(rsq00);
809 rinv11 = gmx_mm_invsqrt_pd(rsq11);
810 rinv12 = gmx_mm_invsqrt_pd(rsq12);
811 rinv13 = gmx_mm_invsqrt_pd(rsq13);
812 rinv21 = gmx_mm_invsqrt_pd(rsq21);
813 rinv22 = gmx_mm_invsqrt_pd(rsq22);
814 rinv23 = gmx_mm_invsqrt_pd(rsq23);
815 rinv31 = gmx_mm_invsqrt_pd(rsq31);
816 rinv32 = gmx_mm_invsqrt_pd(rsq32);
817 rinv33 = gmx_mm_invsqrt_pd(rsq33);
819 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
820 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
821 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
822 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
823 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
824 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
825 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
826 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
827 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
828 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
830 fjx0 = _mm_setzero_pd();
831 fjy0 = _mm_setzero_pd();
832 fjz0 = _mm_setzero_pd();
833 fjx1 = _mm_setzero_pd();
834 fjy1 = _mm_setzero_pd();
835 fjz1 = _mm_setzero_pd();
836 fjx2 = _mm_setzero_pd();
837 fjy2 = _mm_setzero_pd();
838 fjz2 = _mm_setzero_pd();
839 fjx3 = _mm_setzero_pd();
840 fjy3 = _mm_setzero_pd();
841 fjz3 = _mm_setzero_pd();
843 /**************************
844 * CALCULATE INTERACTIONS *
845 **************************/
847 r00 = _mm_mul_pd(rsq00,rinv00);
849 /* Analytical LJ-PME */
850 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
851 ewcljrsq = _mm_mul_pd(ewclj2,rsq00);
852 ewclj6 = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
853 exponent = gmx_simd_exp_d(ewcljrsq);
854 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
855 poly = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
856 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
857 vvdw6 = _mm_mul_pd(_mm_sub_pd(c6_00,_mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly))),rinvsix);
858 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
859 vvdw = _mm_sub_pd(_mm_mul_pd(vvdw12,one_twelfth),_mm_mul_pd(vvdw6,one_sixth));
860 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
861 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,_mm_sub_pd(vvdw6,_mm_mul_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6)))),rinvsq00);
863 /* Update potential sum for this i atom from the interaction with this j atom. */
864 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
865 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
869 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
871 /* Calculate temporary vectorial force */
872 tx = _mm_mul_pd(fscal,dx00);
873 ty = _mm_mul_pd(fscal,dy00);
874 tz = _mm_mul_pd(fscal,dz00);
876 /* Update vectorial force */
877 fix0 = _mm_add_pd(fix0,tx);
878 fiy0 = _mm_add_pd(fiy0,ty);
879 fiz0 = _mm_add_pd(fiz0,tz);
881 fjx0 = _mm_add_pd(fjx0,tx);
882 fjy0 = _mm_add_pd(fjy0,ty);
883 fjz0 = _mm_add_pd(fjz0,tz);
885 /**************************
886 * CALCULATE INTERACTIONS *
887 **************************/
889 r11 = _mm_mul_pd(rsq11,rinv11);
891 /* EWALD ELECTROSTATICS */
893 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
894 ewrt = _mm_mul_pd(r11,ewtabscale);
895 ewitab = _mm_cvttpd_epi32(ewrt);
896 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
897 ewitab = _mm_slli_epi32(ewitab,2);
898 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
899 ewtabD = _mm_setzero_pd();
900 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
901 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
902 ewtabFn = _mm_setzero_pd();
903 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
904 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
905 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
906 velec = _mm_mul_pd(qq11,_mm_sub_pd(rinv11,velec));
907 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
909 /* Update potential sum for this i atom from the interaction with this j atom. */
910 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
911 velecsum = _mm_add_pd(velecsum,velec);
915 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
917 /* Calculate temporary vectorial force */
918 tx = _mm_mul_pd(fscal,dx11);
919 ty = _mm_mul_pd(fscal,dy11);
920 tz = _mm_mul_pd(fscal,dz11);
922 /* Update vectorial force */
923 fix1 = _mm_add_pd(fix1,tx);
924 fiy1 = _mm_add_pd(fiy1,ty);
925 fiz1 = _mm_add_pd(fiz1,tz);
927 fjx1 = _mm_add_pd(fjx1,tx);
928 fjy1 = _mm_add_pd(fjy1,ty);
929 fjz1 = _mm_add_pd(fjz1,tz);
931 /**************************
932 * CALCULATE INTERACTIONS *
933 **************************/
935 r12 = _mm_mul_pd(rsq12,rinv12);
937 /* EWALD ELECTROSTATICS */
939 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
940 ewrt = _mm_mul_pd(r12,ewtabscale);
941 ewitab = _mm_cvttpd_epi32(ewrt);
942 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
943 ewitab = _mm_slli_epi32(ewitab,2);
944 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
945 ewtabD = _mm_setzero_pd();
946 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
947 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
948 ewtabFn = _mm_setzero_pd();
949 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
950 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
951 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
952 velec = _mm_mul_pd(qq12,_mm_sub_pd(rinv12,velec));
953 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
955 /* Update potential sum for this i atom from the interaction with this j atom. */
956 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
957 velecsum = _mm_add_pd(velecsum,velec);
961 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
963 /* Calculate temporary vectorial force */
964 tx = _mm_mul_pd(fscal,dx12);
965 ty = _mm_mul_pd(fscal,dy12);
966 tz = _mm_mul_pd(fscal,dz12);
968 /* Update vectorial force */
969 fix1 = _mm_add_pd(fix1,tx);
970 fiy1 = _mm_add_pd(fiy1,ty);
971 fiz1 = _mm_add_pd(fiz1,tz);
973 fjx2 = _mm_add_pd(fjx2,tx);
974 fjy2 = _mm_add_pd(fjy2,ty);
975 fjz2 = _mm_add_pd(fjz2,tz);
977 /**************************
978 * CALCULATE INTERACTIONS *
979 **************************/
981 r13 = _mm_mul_pd(rsq13,rinv13);
983 /* EWALD ELECTROSTATICS */
985 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
986 ewrt = _mm_mul_pd(r13,ewtabscale);
987 ewitab = _mm_cvttpd_epi32(ewrt);
988 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
989 ewitab = _mm_slli_epi32(ewitab,2);
990 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
991 ewtabD = _mm_setzero_pd();
992 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
993 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
994 ewtabFn = _mm_setzero_pd();
995 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
996 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
997 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
998 velec = _mm_mul_pd(qq13,_mm_sub_pd(rinv13,velec));
999 felec = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
1001 /* Update potential sum for this i atom from the interaction with this j atom. */
1002 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1003 velecsum = _mm_add_pd(velecsum,velec);
1007 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1009 /* Calculate temporary vectorial force */
1010 tx = _mm_mul_pd(fscal,dx13);
1011 ty = _mm_mul_pd(fscal,dy13);
1012 tz = _mm_mul_pd(fscal,dz13);
1014 /* Update vectorial force */
1015 fix1 = _mm_add_pd(fix1,tx);
1016 fiy1 = _mm_add_pd(fiy1,ty);
1017 fiz1 = _mm_add_pd(fiz1,tz);
1019 fjx3 = _mm_add_pd(fjx3,tx);
1020 fjy3 = _mm_add_pd(fjy3,ty);
1021 fjz3 = _mm_add_pd(fjz3,tz);
1023 /**************************
1024 * CALCULATE INTERACTIONS *
1025 **************************/
1027 r21 = _mm_mul_pd(rsq21,rinv21);
1029 /* EWALD ELECTROSTATICS */
1031 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1032 ewrt = _mm_mul_pd(r21,ewtabscale);
1033 ewitab = _mm_cvttpd_epi32(ewrt);
1034 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1035 ewitab = _mm_slli_epi32(ewitab,2);
1036 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1037 ewtabD = _mm_setzero_pd();
1038 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1039 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1040 ewtabFn = _mm_setzero_pd();
1041 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1042 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1043 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1044 velec = _mm_mul_pd(qq21,_mm_sub_pd(rinv21,velec));
1045 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
1047 /* Update potential sum for this i atom from the interaction with this j atom. */
1048 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1049 velecsum = _mm_add_pd(velecsum,velec);
1053 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1055 /* Calculate temporary vectorial force */
1056 tx = _mm_mul_pd(fscal,dx21);
1057 ty = _mm_mul_pd(fscal,dy21);
1058 tz = _mm_mul_pd(fscal,dz21);
1060 /* Update vectorial force */
1061 fix2 = _mm_add_pd(fix2,tx);
1062 fiy2 = _mm_add_pd(fiy2,ty);
1063 fiz2 = _mm_add_pd(fiz2,tz);
1065 fjx1 = _mm_add_pd(fjx1,tx);
1066 fjy1 = _mm_add_pd(fjy1,ty);
1067 fjz1 = _mm_add_pd(fjz1,tz);
1069 /**************************
1070 * CALCULATE INTERACTIONS *
1071 **************************/
1073 r22 = _mm_mul_pd(rsq22,rinv22);
1075 /* EWALD ELECTROSTATICS */
1077 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1078 ewrt = _mm_mul_pd(r22,ewtabscale);
1079 ewitab = _mm_cvttpd_epi32(ewrt);
1080 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1081 ewitab = _mm_slli_epi32(ewitab,2);
1082 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1083 ewtabD = _mm_setzero_pd();
1084 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1085 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1086 ewtabFn = _mm_setzero_pd();
1087 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1088 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1089 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1090 velec = _mm_mul_pd(qq22,_mm_sub_pd(rinv22,velec));
1091 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
1093 /* Update potential sum for this i atom from the interaction with this j atom. */
1094 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1095 velecsum = _mm_add_pd(velecsum,velec);
1099 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1101 /* Calculate temporary vectorial force */
1102 tx = _mm_mul_pd(fscal,dx22);
1103 ty = _mm_mul_pd(fscal,dy22);
1104 tz = _mm_mul_pd(fscal,dz22);
1106 /* Update vectorial force */
1107 fix2 = _mm_add_pd(fix2,tx);
1108 fiy2 = _mm_add_pd(fiy2,ty);
1109 fiz2 = _mm_add_pd(fiz2,tz);
1111 fjx2 = _mm_add_pd(fjx2,tx);
1112 fjy2 = _mm_add_pd(fjy2,ty);
1113 fjz2 = _mm_add_pd(fjz2,tz);
1115 /**************************
1116 * CALCULATE INTERACTIONS *
1117 **************************/
1119 r23 = _mm_mul_pd(rsq23,rinv23);
1121 /* EWALD ELECTROSTATICS */
1123 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1124 ewrt = _mm_mul_pd(r23,ewtabscale);
1125 ewitab = _mm_cvttpd_epi32(ewrt);
1126 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1127 ewitab = _mm_slli_epi32(ewitab,2);
1128 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1129 ewtabD = _mm_setzero_pd();
1130 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1131 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1132 ewtabFn = _mm_setzero_pd();
1133 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1134 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1135 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1136 velec = _mm_mul_pd(qq23,_mm_sub_pd(rinv23,velec));
1137 felec = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
1139 /* Update potential sum for this i atom from the interaction with this j atom. */
1140 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1141 velecsum = _mm_add_pd(velecsum,velec);
1145 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1147 /* Calculate temporary vectorial force */
1148 tx = _mm_mul_pd(fscal,dx23);
1149 ty = _mm_mul_pd(fscal,dy23);
1150 tz = _mm_mul_pd(fscal,dz23);
1152 /* Update vectorial force */
1153 fix2 = _mm_add_pd(fix2,tx);
1154 fiy2 = _mm_add_pd(fiy2,ty);
1155 fiz2 = _mm_add_pd(fiz2,tz);
1157 fjx3 = _mm_add_pd(fjx3,tx);
1158 fjy3 = _mm_add_pd(fjy3,ty);
1159 fjz3 = _mm_add_pd(fjz3,tz);
1161 /**************************
1162 * CALCULATE INTERACTIONS *
1163 **************************/
1165 r31 = _mm_mul_pd(rsq31,rinv31);
1167 /* EWALD ELECTROSTATICS */
1169 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1170 ewrt = _mm_mul_pd(r31,ewtabscale);
1171 ewitab = _mm_cvttpd_epi32(ewrt);
1172 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1173 ewitab = _mm_slli_epi32(ewitab,2);
1174 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1175 ewtabD = _mm_setzero_pd();
1176 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1177 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1178 ewtabFn = _mm_setzero_pd();
1179 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1180 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1181 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1182 velec = _mm_mul_pd(qq31,_mm_sub_pd(rinv31,velec));
1183 felec = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
1185 /* Update potential sum for this i atom from the interaction with this j atom. */
1186 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1187 velecsum = _mm_add_pd(velecsum,velec);
1191 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1193 /* Calculate temporary vectorial force */
1194 tx = _mm_mul_pd(fscal,dx31);
1195 ty = _mm_mul_pd(fscal,dy31);
1196 tz = _mm_mul_pd(fscal,dz31);
1198 /* Update vectorial force */
1199 fix3 = _mm_add_pd(fix3,tx);
1200 fiy3 = _mm_add_pd(fiy3,ty);
1201 fiz3 = _mm_add_pd(fiz3,tz);
1203 fjx1 = _mm_add_pd(fjx1,tx);
1204 fjy1 = _mm_add_pd(fjy1,ty);
1205 fjz1 = _mm_add_pd(fjz1,tz);
1207 /**************************
1208 * CALCULATE INTERACTIONS *
1209 **************************/
1211 r32 = _mm_mul_pd(rsq32,rinv32);
1213 /* EWALD ELECTROSTATICS */
1215 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1216 ewrt = _mm_mul_pd(r32,ewtabscale);
1217 ewitab = _mm_cvttpd_epi32(ewrt);
1218 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1219 ewitab = _mm_slli_epi32(ewitab,2);
1220 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1221 ewtabD = _mm_setzero_pd();
1222 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1223 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1224 ewtabFn = _mm_setzero_pd();
1225 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1226 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1227 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1228 velec = _mm_mul_pd(qq32,_mm_sub_pd(rinv32,velec));
1229 felec = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
1231 /* Update potential sum for this i atom from the interaction with this j atom. */
1232 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1233 velecsum = _mm_add_pd(velecsum,velec);
1237 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1239 /* Calculate temporary vectorial force */
1240 tx = _mm_mul_pd(fscal,dx32);
1241 ty = _mm_mul_pd(fscal,dy32);
1242 tz = _mm_mul_pd(fscal,dz32);
1244 /* Update vectorial force */
1245 fix3 = _mm_add_pd(fix3,tx);
1246 fiy3 = _mm_add_pd(fiy3,ty);
1247 fiz3 = _mm_add_pd(fiz3,tz);
1249 fjx2 = _mm_add_pd(fjx2,tx);
1250 fjy2 = _mm_add_pd(fjy2,ty);
1251 fjz2 = _mm_add_pd(fjz2,tz);
1253 /**************************
1254 * CALCULATE INTERACTIONS *
1255 **************************/
1257 r33 = _mm_mul_pd(rsq33,rinv33);
1259 /* EWALD ELECTROSTATICS */
1261 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1262 ewrt = _mm_mul_pd(r33,ewtabscale);
1263 ewitab = _mm_cvttpd_epi32(ewrt);
1264 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1265 ewitab = _mm_slli_epi32(ewitab,2);
1266 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1267 ewtabD = _mm_setzero_pd();
1268 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1269 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1270 ewtabFn = _mm_setzero_pd();
1271 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1272 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1273 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1274 velec = _mm_mul_pd(qq33,_mm_sub_pd(rinv33,velec));
1275 felec = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
1277 /* Update potential sum for this i atom from the interaction with this j atom. */
1278 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1279 velecsum = _mm_add_pd(velecsum,velec);
1283 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1285 /* Calculate temporary vectorial force */
1286 tx = _mm_mul_pd(fscal,dx33);
1287 ty = _mm_mul_pd(fscal,dy33);
1288 tz = _mm_mul_pd(fscal,dz33);
1290 /* Update vectorial force */
1291 fix3 = _mm_add_pd(fix3,tx);
1292 fiy3 = _mm_add_pd(fiy3,ty);
1293 fiz3 = _mm_add_pd(fiz3,tz);
1295 fjx3 = _mm_add_pd(fjx3,tx);
1296 fjy3 = _mm_add_pd(fjy3,ty);
1297 fjz3 = _mm_add_pd(fjz3,tz);
1299 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1301 /* Inner loop uses 423 flops */
1304 /* End of innermost loop */
1306 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1307 f+i_coord_offset,fshift+i_shift_offset);
1310 /* Update potential energies */
1311 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1312 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1314 /* Increment number of inner iterations */
1315 inneriter += j_index_end - j_index_start;
1317 /* Outer loop uses 26 flops */
1320 /* Increment number of outer iterations */
1323 /* Update outer/inner flops */
1325 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*423);
1328 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJEw_GeomW4W4_F_sse2_double
1329 * Electrostatics interaction: Ewald
1330 * VdW interaction: LJEwald
1331 * Geometry: Water4-Water4
1332 * Calculate force/pot: Force
1335 nb_kernel_ElecEw_VdwLJEw_GeomW4W4_F_sse2_double
1336 (t_nblist * gmx_restrict nlist,
1337 rvec * gmx_restrict xx,
1338 rvec * gmx_restrict ff,
1339 t_forcerec * gmx_restrict fr,
1340 t_mdatoms * gmx_restrict mdatoms,
1341 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1342 t_nrnb * gmx_restrict nrnb)
1344 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1345 * just 0 for non-waters.
1346 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1347 * jnr indices corresponding to data put in the four positions in the SIMD register.
1349 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1350 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1352 int j_coord_offsetA,j_coord_offsetB;
1353 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1354 real rcutoff_scalar;
1355 real *shiftvec,*fshift,*x,*f;
1356 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1358 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1360 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1362 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1364 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1365 int vdwjidx0A,vdwjidx0B;
1366 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1367 int vdwjidx1A,vdwjidx1B;
1368 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1369 int vdwjidx2A,vdwjidx2B;
1370 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1371 int vdwjidx3A,vdwjidx3B;
1372 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1373 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1374 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1375 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1376 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1377 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1378 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1379 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1380 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1381 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1382 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1383 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
1386 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1389 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
1390 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
1401 __m128d ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
1403 __m128d one_half = _mm_set1_pd(0.5);
1404 __m128d minus_one = _mm_set1_pd(-1.0);
1406 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1408 __m128d dummy_mask,cutoff_mask;
1409 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1410 __m128d one = _mm_set1_pd(1.0);
1411 __m128d two = _mm_set1_pd(2.0);
1417 jindex = nlist->jindex;
1419 shiftidx = nlist->shift;
1421 shiftvec = fr->shift_vec[0];
1422 fshift = fr->fshift[0];
1423 facel = _mm_set1_pd(fr->epsfac);
1424 charge = mdatoms->chargeA;
1425 nvdwtype = fr->ntype;
1426 vdwparam = fr->nbfp;
1427 vdwtype = mdatoms->typeA;
1428 vdwgridparam = fr->ljpme_c6grid;
1429 sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
1430 ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
1431 ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
1433 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
1434 ewtab = fr->ic->tabq_coul_F;
1435 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
1436 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
1438 /* Setup water-specific parameters */
1439 inr = nlist->iinr[0];
1440 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1441 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1442 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
1443 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1445 jq1 = _mm_set1_pd(charge[inr+1]);
1446 jq2 = _mm_set1_pd(charge[inr+2]);
1447 jq3 = _mm_set1_pd(charge[inr+3]);
1448 vdwjidx0A = 2*vdwtype[inr+0];
1449 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1450 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1451 c6grid_00 = _mm_set1_pd(vdwgridparam[vdwioffset0+vdwjidx0A]);
1452 qq11 = _mm_mul_pd(iq1,jq1);
1453 qq12 = _mm_mul_pd(iq1,jq2);
1454 qq13 = _mm_mul_pd(iq1,jq3);
1455 qq21 = _mm_mul_pd(iq2,jq1);
1456 qq22 = _mm_mul_pd(iq2,jq2);
1457 qq23 = _mm_mul_pd(iq2,jq3);
1458 qq31 = _mm_mul_pd(iq3,jq1);
1459 qq32 = _mm_mul_pd(iq3,jq2);
1460 qq33 = _mm_mul_pd(iq3,jq3);
1462 /* Avoid stupid compiler warnings */
1464 j_coord_offsetA = 0;
1465 j_coord_offsetB = 0;
1470 /* Start outer loop over neighborlists */
1471 for(iidx=0; iidx<nri; iidx++)
1473 /* Load shift vector for this list */
1474 i_shift_offset = DIM*shiftidx[iidx];
1476 /* Load limits for loop over neighbors */
1477 j_index_start = jindex[iidx];
1478 j_index_end = jindex[iidx+1];
1480 /* Get outer coordinate index */
1482 i_coord_offset = DIM*inr;
1484 /* Load i particle coords and add shift vector */
1485 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1486 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1488 fix0 = _mm_setzero_pd();
1489 fiy0 = _mm_setzero_pd();
1490 fiz0 = _mm_setzero_pd();
1491 fix1 = _mm_setzero_pd();
1492 fiy1 = _mm_setzero_pd();
1493 fiz1 = _mm_setzero_pd();
1494 fix2 = _mm_setzero_pd();
1495 fiy2 = _mm_setzero_pd();
1496 fiz2 = _mm_setzero_pd();
1497 fix3 = _mm_setzero_pd();
1498 fiy3 = _mm_setzero_pd();
1499 fiz3 = _mm_setzero_pd();
1501 /* Start inner kernel loop */
1502 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1505 /* Get j neighbor index, and coordinate index */
1507 jnrB = jjnr[jidx+1];
1508 j_coord_offsetA = DIM*jnrA;
1509 j_coord_offsetB = DIM*jnrB;
1511 /* load j atom coordinates */
1512 gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1513 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1514 &jy2,&jz2,&jx3,&jy3,&jz3);
1516 /* Calculate displacement vector */
1517 dx00 = _mm_sub_pd(ix0,jx0);
1518 dy00 = _mm_sub_pd(iy0,jy0);
1519 dz00 = _mm_sub_pd(iz0,jz0);
1520 dx11 = _mm_sub_pd(ix1,jx1);
1521 dy11 = _mm_sub_pd(iy1,jy1);
1522 dz11 = _mm_sub_pd(iz1,jz1);
1523 dx12 = _mm_sub_pd(ix1,jx2);
1524 dy12 = _mm_sub_pd(iy1,jy2);
1525 dz12 = _mm_sub_pd(iz1,jz2);
1526 dx13 = _mm_sub_pd(ix1,jx3);
1527 dy13 = _mm_sub_pd(iy1,jy3);
1528 dz13 = _mm_sub_pd(iz1,jz3);
1529 dx21 = _mm_sub_pd(ix2,jx1);
1530 dy21 = _mm_sub_pd(iy2,jy1);
1531 dz21 = _mm_sub_pd(iz2,jz1);
1532 dx22 = _mm_sub_pd(ix2,jx2);
1533 dy22 = _mm_sub_pd(iy2,jy2);
1534 dz22 = _mm_sub_pd(iz2,jz2);
1535 dx23 = _mm_sub_pd(ix2,jx3);
1536 dy23 = _mm_sub_pd(iy2,jy3);
1537 dz23 = _mm_sub_pd(iz2,jz3);
1538 dx31 = _mm_sub_pd(ix3,jx1);
1539 dy31 = _mm_sub_pd(iy3,jy1);
1540 dz31 = _mm_sub_pd(iz3,jz1);
1541 dx32 = _mm_sub_pd(ix3,jx2);
1542 dy32 = _mm_sub_pd(iy3,jy2);
1543 dz32 = _mm_sub_pd(iz3,jz2);
1544 dx33 = _mm_sub_pd(ix3,jx3);
1545 dy33 = _mm_sub_pd(iy3,jy3);
1546 dz33 = _mm_sub_pd(iz3,jz3);
1548 /* Calculate squared distance and things based on it */
1549 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1550 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1551 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1552 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1553 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1554 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1555 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1556 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1557 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1558 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1560 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1561 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1562 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1563 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1564 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1565 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1566 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1567 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1568 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1569 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1571 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1572 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1573 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1574 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1575 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1576 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1577 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1578 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1579 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1580 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1582 fjx0 = _mm_setzero_pd();
1583 fjy0 = _mm_setzero_pd();
1584 fjz0 = _mm_setzero_pd();
1585 fjx1 = _mm_setzero_pd();
1586 fjy1 = _mm_setzero_pd();
1587 fjz1 = _mm_setzero_pd();
1588 fjx2 = _mm_setzero_pd();
1589 fjy2 = _mm_setzero_pd();
1590 fjz2 = _mm_setzero_pd();
1591 fjx3 = _mm_setzero_pd();
1592 fjy3 = _mm_setzero_pd();
1593 fjz3 = _mm_setzero_pd();
1595 /**************************
1596 * CALCULATE INTERACTIONS *
1597 **************************/
1599 r00 = _mm_mul_pd(rsq00,rinv00);
1601 /* Analytical LJ-PME */
1602 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1603 ewcljrsq = _mm_mul_pd(ewclj2,rsq00);
1604 ewclj6 = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
1605 exponent = gmx_simd_exp_d(ewcljrsq);
1606 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
1607 poly = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
1608 /* f6A = 6 * C6grid * (1 - poly) */
1609 f6A = _mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly));
1610 /* f6B = C6grid * exponent * beta^6 */
1611 f6B = _mm_mul_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6));
1612 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
1613 fvdw = _mm_mul_pd(_mm_add_pd(_mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),_mm_sub_pd(c6_00,f6A)),rinvsix),f6B),rinvsq00);
1617 /* Calculate temporary vectorial force */
1618 tx = _mm_mul_pd(fscal,dx00);
1619 ty = _mm_mul_pd(fscal,dy00);
1620 tz = _mm_mul_pd(fscal,dz00);
1622 /* Update vectorial force */
1623 fix0 = _mm_add_pd(fix0,tx);
1624 fiy0 = _mm_add_pd(fiy0,ty);
1625 fiz0 = _mm_add_pd(fiz0,tz);
1627 fjx0 = _mm_add_pd(fjx0,tx);
1628 fjy0 = _mm_add_pd(fjy0,ty);
1629 fjz0 = _mm_add_pd(fjz0,tz);
1631 /**************************
1632 * CALCULATE INTERACTIONS *
1633 **************************/
1635 r11 = _mm_mul_pd(rsq11,rinv11);
1637 /* EWALD ELECTROSTATICS */
1639 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1640 ewrt = _mm_mul_pd(r11,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(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
1650 /* Calculate temporary vectorial force */
1651 tx = _mm_mul_pd(fscal,dx11);
1652 ty = _mm_mul_pd(fscal,dy11);
1653 tz = _mm_mul_pd(fscal,dz11);
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 fjx1 = _mm_add_pd(fjx1,tx);
1661 fjy1 = _mm_add_pd(fjy1,ty);
1662 fjz1 = _mm_add_pd(fjz1,tz);
1664 /**************************
1665 * CALCULATE INTERACTIONS *
1666 **************************/
1668 r12 = _mm_mul_pd(rsq12,rinv12);
1670 /* EWALD ELECTROSTATICS */
1672 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1673 ewrt = _mm_mul_pd(r12,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(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
1683 /* Calculate temporary vectorial force */
1684 tx = _mm_mul_pd(fscal,dx12);
1685 ty = _mm_mul_pd(fscal,dy12);
1686 tz = _mm_mul_pd(fscal,dz12);
1688 /* Update vectorial force */
1689 fix1 = _mm_add_pd(fix1,tx);
1690 fiy1 = _mm_add_pd(fiy1,ty);
1691 fiz1 = _mm_add_pd(fiz1,tz);
1693 fjx2 = _mm_add_pd(fjx2,tx);
1694 fjy2 = _mm_add_pd(fjy2,ty);
1695 fjz2 = _mm_add_pd(fjz2,tz);
1697 /**************************
1698 * CALCULATE INTERACTIONS *
1699 **************************/
1701 r13 = _mm_mul_pd(rsq13,rinv13);
1703 /* EWALD ELECTROSTATICS */
1705 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1706 ewrt = _mm_mul_pd(r13,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(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
1716 /* Calculate temporary vectorial force */
1717 tx = _mm_mul_pd(fscal,dx13);
1718 ty = _mm_mul_pd(fscal,dy13);
1719 tz = _mm_mul_pd(fscal,dz13);
1721 /* Update vectorial force */
1722 fix1 = _mm_add_pd(fix1,tx);
1723 fiy1 = _mm_add_pd(fiy1,ty);
1724 fiz1 = _mm_add_pd(fiz1,tz);
1726 fjx3 = _mm_add_pd(fjx3,tx);
1727 fjy3 = _mm_add_pd(fjy3,ty);
1728 fjz3 = _mm_add_pd(fjz3,tz);
1730 /**************************
1731 * CALCULATE INTERACTIONS *
1732 **************************/
1734 r21 = _mm_mul_pd(rsq21,rinv21);
1736 /* EWALD ELECTROSTATICS */
1738 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1739 ewrt = _mm_mul_pd(r21,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(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
1749 /* Calculate temporary vectorial force */
1750 tx = _mm_mul_pd(fscal,dx21);
1751 ty = _mm_mul_pd(fscal,dy21);
1752 tz = _mm_mul_pd(fscal,dz21);
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 fjx1 = _mm_add_pd(fjx1,tx);
1760 fjy1 = _mm_add_pd(fjy1,ty);
1761 fjz1 = _mm_add_pd(fjz1,tz);
1763 /**************************
1764 * CALCULATE INTERACTIONS *
1765 **************************/
1767 r22 = _mm_mul_pd(rsq22,rinv22);
1769 /* EWALD ELECTROSTATICS */
1771 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1772 ewrt = _mm_mul_pd(r22,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(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
1782 /* Calculate temporary vectorial force */
1783 tx = _mm_mul_pd(fscal,dx22);
1784 ty = _mm_mul_pd(fscal,dy22);
1785 tz = _mm_mul_pd(fscal,dz22);
1787 /* Update vectorial force */
1788 fix2 = _mm_add_pd(fix2,tx);
1789 fiy2 = _mm_add_pd(fiy2,ty);
1790 fiz2 = _mm_add_pd(fiz2,tz);
1792 fjx2 = _mm_add_pd(fjx2,tx);
1793 fjy2 = _mm_add_pd(fjy2,ty);
1794 fjz2 = _mm_add_pd(fjz2,tz);
1796 /**************************
1797 * CALCULATE INTERACTIONS *
1798 **************************/
1800 r23 = _mm_mul_pd(rsq23,rinv23);
1802 /* EWALD ELECTROSTATICS */
1804 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1805 ewrt = _mm_mul_pd(r23,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(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
1815 /* Calculate temporary vectorial force */
1816 tx = _mm_mul_pd(fscal,dx23);
1817 ty = _mm_mul_pd(fscal,dy23);
1818 tz = _mm_mul_pd(fscal,dz23);
1820 /* Update vectorial force */
1821 fix2 = _mm_add_pd(fix2,tx);
1822 fiy2 = _mm_add_pd(fiy2,ty);
1823 fiz2 = _mm_add_pd(fiz2,tz);
1825 fjx3 = _mm_add_pd(fjx3,tx);
1826 fjy3 = _mm_add_pd(fjy3,ty);
1827 fjz3 = _mm_add_pd(fjz3,tz);
1829 /**************************
1830 * CALCULATE INTERACTIONS *
1831 **************************/
1833 r31 = _mm_mul_pd(rsq31,rinv31);
1835 /* EWALD ELECTROSTATICS */
1837 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1838 ewrt = _mm_mul_pd(r31,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(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
1848 /* Calculate temporary vectorial force */
1849 tx = _mm_mul_pd(fscal,dx31);
1850 ty = _mm_mul_pd(fscal,dy31);
1851 tz = _mm_mul_pd(fscal,dz31);
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 fjx1 = _mm_add_pd(fjx1,tx);
1859 fjy1 = _mm_add_pd(fjy1,ty);
1860 fjz1 = _mm_add_pd(fjz1,tz);
1862 /**************************
1863 * CALCULATE INTERACTIONS *
1864 **************************/
1866 r32 = _mm_mul_pd(rsq32,rinv32);
1868 /* EWALD ELECTROSTATICS */
1870 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1871 ewrt = _mm_mul_pd(r32,ewtabscale);
1872 ewitab = _mm_cvttpd_epi32(ewrt);
1873 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1874 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1876 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1877 felec = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
1881 /* Calculate temporary vectorial force */
1882 tx = _mm_mul_pd(fscal,dx32);
1883 ty = _mm_mul_pd(fscal,dy32);
1884 tz = _mm_mul_pd(fscal,dz32);
1886 /* Update vectorial force */
1887 fix3 = _mm_add_pd(fix3,tx);
1888 fiy3 = _mm_add_pd(fiy3,ty);
1889 fiz3 = _mm_add_pd(fiz3,tz);
1891 fjx2 = _mm_add_pd(fjx2,tx);
1892 fjy2 = _mm_add_pd(fjy2,ty);
1893 fjz2 = _mm_add_pd(fjz2,tz);
1895 /**************************
1896 * CALCULATE INTERACTIONS *
1897 **************************/
1899 r33 = _mm_mul_pd(rsq33,rinv33);
1901 /* EWALD ELECTROSTATICS */
1903 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1904 ewrt = _mm_mul_pd(r33,ewtabscale);
1905 ewitab = _mm_cvttpd_epi32(ewrt);
1906 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1907 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1909 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1910 felec = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
1914 /* Calculate temporary vectorial force */
1915 tx = _mm_mul_pd(fscal,dx33);
1916 ty = _mm_mul_pd(fscal,dy33);
1917 tz = _mm_mul_pd(fscal,dz33);
1919 /* Update vectorial force */
1920 fix3 = _mm_add_pd(fix3,tx);
1921 fiy3 = _mm_add_pd(fiy3,ty);
1922 fiz3 = _mm_add_pd(fiz3,tz);
1924 fjx3 = _mm_add_pd(fjx3,tx);
1925 fjy3 = _mm_add_pd(fjy3,ty);
1926 fjz3 = _mm_add_pd(fjz3,tz);
1928 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);
1930 /* Inner loop uses 373 flops */
1933 if(jidx<j_index_end)
1937 j_coord_offsetA = DIM*jnrA;
1939 /* load j atom coordinates */
1940 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1941 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1942 &jy2,&jz2,&jx3,&jy3,&jz3);
1944 /* Calculate displacement vector */
1945 dx00 = _mm_sub_pd(ix0,jx0);
1946 dy00 = _mm_sub_pd(iy0,jy0);
1947 dz00 = _mm_sub_pd(iz0,jz0);
1948 dx11 = _mm_sub_pd(ix1,jx1);
1949 dy11 = _mm_sub_pd(iy1,jy1);
1950 dz11 = _mm_sub_pd(iz1,jz1);
1951 dx12 = _mm_sub_pd(ix1,jx2);
1952 dy12 = _mm_sub_pd(iy1,jy2);
1953 dz12 = _mm_sub_pd(iz1,jz2);
1954 dx13 = _mm_sub_pd(ix1,jx3);
1955 dy13 = _mm_sub_pd(iy1,jy3);
1956 dz13 = _mm_sub_pd(iz1,jz3);
1957 dx21 = _mm_sub_pd(ix2,jx1);
1958 dy21 = _mm_sub_pd(iy2,jy1);
1959 dz21 = _mm_sub_pd(iz2,jz1);
1960 dx22 = _mm_sub_pd(ix2,jx2);
1961 dy22 = _mm_sub_pd(iy2,jy2);
1962 dz22 = _mm_sub_pd(iz2,jz2);
1963 dx23 = _mm_sub_pd(ix2,jx3);
1964 dy23 = _mm_sub_pd(iy2,jy3);
1965 dz23 = _mm_sub_pd(iz2,jz3);
1966 dx31 = _mm_sub_pd(ix3,jx1);
1967 dy31 = _mm_sub_pd(iy3,jy1);
1968 dz31 = _mm_sub_pd(iz3,jz1);
1969 dx32 = _mm_sub_pd(ix3,jx2);
1970 dy32 = _mm_sub_pd(iy3,jy2);
1971 dz32 = _mm_sub_pd(iz3,jz2);
1972 dx33 = _mm_sub_pd(ix3,jx3);
1973 dy33 = _mm_sub_pd(iy3,jy3);
1974 dz33 = _mm_sub_pd(iz3,jz3);
1976 /* Calculate squared distance and things based on it */
1977 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1978 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1979 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1980 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1981 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1982 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1983 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1984 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1985 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1986 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1988 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1989 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1990 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1991 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1992 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1993 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1994 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1995 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1996 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1997 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1999 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
2000 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
2001 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
2002 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
2003 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
2004 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
2005 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
2006 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
2007 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
2008 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
2010 fjx0 = _mm_setzero_pd();
2011 fjy0 = _mm_setzero_pd();
2012 fjz0 = _mm_setzero_pd();
2013 fjx1 = _mm_setzero_pd();
2014 fjy1 = _mm_setzero_pd();
2015 fjz1 = _mm_setzero_pd();
2016 fjx2 = _mm_setzero_pd();
2017 fjy2 = _mm_setzero_pd();
2018 fjz2 = _mm_setzero_pd();
2019 fjx3 = _mm_setzero_pd();
2020 fjy3 = _mm_setzero_pd();
2021 fjz3 = _mm_setzero_pd();
2023 /**************************
2024 * CALCULATE INTERACTIONS *
2025 **************************/
2027 r00 = _mm_mul_pd(rsq00,rinv00);
2029 /* Analytical LJ-PME */
2030 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
2031 ewcljrsq = _mm_mul_pd(ewclj2,rsq00);
2032 ewclj6 = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
2033 exponent = gmx_simd_exp_d(ewcljrsq);
2034 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
2035 poly = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
2036 /* f6A = 6 * C6grid * (1 - poly) */
2037 f6A = _mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly));
2038 /* f6B = C6grid * exponent * beta^6 */
2039 f6B = _mm_mul_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6));
2040 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
2041 fvdw = _mm_mul_pd(_mm_add_pd(_mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),_mm_sub_pd(c6_00,f6A)),rinvsix),f6B),rinvsq00);
2045 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2047 /* Calculate temporary vectorial force */
2048 tx = _mm_mul_pd(fscal,dx00);
2049 ty = _mm_mul_pd(fscal,dy00);
2050 tz = _mm_mul_pd(fscal,dz00);
2052 /* Update vectorial force */
2053 fix0 = _mm_add_pd(fix0,tx);
2054 fiy0 = _mm_add_pd(fiy0,ty);
2055 fiz0 = _mm_add_pd(fiz0,tz);
2057 fjx0 = _mm_add_pd(fjx0,tx);
2058 fjy0 = _mm_add_pd(fjy0,ty);
2059 fjz0 = _mm_add_pd(fjz0,tz);
2061 /**************************
2062 * CALCULATE INTERACTIONS *
2063 **************************/
2065 r11 = _mm_mul_pd(rsq11,rinv11);
2067 /* EWALD ELECTROSTATICS */
2069 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2070 ewrt = _mm_mul_pd(r11,ewtabscale);
2071 ewitab = _mm_cvttpd_epi32(ewrt);
2072 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2073 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2074 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2075 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
2079 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2081 /* Calculate temporary vectorial force */
2082 tx = _mm_mul_pd(fscal,dx11);
2083 ty = _mm_mul_pd(fscal,dy11);
2084 tz = _mm_mul_pd(fscal,dz11);
2086 /* Update vectorial force */
2087 fix1 = _mm_add_pd(fix1,tx);
2088 fiy1 = _mm_add_pd(fiy1,ty);
2089 fiz1 = _mm_add_pd(fiz1,tz);
2091 fjx1 = _mm_add_pd(fjx1,tx);
2092 fjy1 = _mm_add_pd(fjy1,ty);
2093 fjz1 = _mm_add_pd(fjz1,tz);
2095 /**************************
2096 * CALCULATE INTERACTIONS *
2097 **************************/
2099 r12 = _mm_mul_pd(rsq12,rinv12);
2101 /* EWALD ELECTROSTATICS */
2103 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2104 ewrt = _mm_mul_pd(r12,ewtabscale);
2105 ewitab = _mm_cvttpd_epi32(ewrt);
2106 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2107 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2108 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2109 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
2113 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2115 /* Calculate temporary vectorial force */
2116 tx = _mm_mul_pd(fscal,dx12);
2117 ty = _mm_mul_pd(fscal,dy12);
2118 tz = _mm_mul_pd(fscal,dz12);
2120 /* Update vectorial force */
2121 fix1 = _mm_add_pd(fix1,tx);
2122 fiy1 = _mm_add_pd(fiy1,ty);
2123 fiz1 = _mm_add_pd(fiz1,tz);
2125 fjx2 = _mm_add_pd(fjx2,tx);
2126 fjy2 = _mm_add_pd(fjy2,ty);
2127 fjz2 = _mm_add_pd(fjz2,tz);
2129 /**************************
2130 * CALCULATE INTERACTIONS *
2131 **************************/
2133 r13 = _mm_mul_pd(rsq13,rinv13);
2135 /* EWALD ELECTROSTATICS */
2137 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2138 ewrt = _mm_mul_pd(r13,ewtabscale);
2139 ewitab = _mm_cvttpd_epi32(ewrt);
2140 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2141 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2142 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2143 felec = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
2147 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2149 /* Calculate temporary vectorial force */
2150 tx = _mm_mul_pd(fscal,dx13);
2151 ty = _mm_mul_pd(fscal,dy13);
2152 tz = _mm_mul_pd(fscal,dz13);
2154 /* Update vectorial force */
2155 fix1 = _mm_add_pd(fix1,tx);
2156 fiy1 = _mm_add_pd(fiy1,ty);
2157 fiz1 = _mm_add_pd(fiz1,tz);
2159 fjx3 = _mm_add_pd(fjx3,tx);
2160 fjy3 = _mm_add_pd(fjy3,ty);
2161 fjz3 = _mm_add_pd(fjz3,tz);
2163 /**************************
2164 * CALCULATE INTERACTIONS *
2165 **************************/
2167 r21 = _mm_mul_pd(rsq21,rinv21);
2169 /* EWALD ELECTROSTATICS */
2171 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2172 ewrt = _mm_mul_pd(r21,ewtabscale);
2173 ewitab = _mm_cvttpd_epi32(ewrt);
2174 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2175 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2176 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2177 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
2181 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2183 /* Calculate temporary vectorial force */
2184 tx = _mm_mul_pd(fscal,dx21);
2185 ty = _mm_mul_pd(fscal,dy21);
2186 tz = _mm_mul_pd(fscal,dz21);
2188 /* Update vectorial force */
2189 fix2 = _mm_add_pd(fix2,tx);
2190 fiy2 = _mm_add_pd(fiy2,ty);
2191 fiz2 = _mm_add_pd(fiz2,tz);
2193 fjx1 = _mm_add_pd(fjx1,tx);
2194 fjy1 = _mm_add_pd(fjy1,ty);
2195 fjz1 = _mm_add_pd(fjz1,tz);
2197 /**************************
2198 * CALCULATE INTERACTIONS *
2199 **************************/
2201 r22 = _mm_mul_pd(rsq22,rinv22);
2203 /* EWALD ELECTROSTATICS */
2205 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2206 ewrt = _mm_mul_pd(r22,ewtabscale);
2207 ewitab = _mm_cvttpd_epi32(ewrt);
2208 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2209 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2210 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2211 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
2215 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2217 /* Calculate temporary vectorial force */
2218 tx = _mm_mul_pd(fscal,dx22);
2219 ty = _mm_mul_pd(fscal,dy22);
2220 tz = _mm_mul_pd(fscal,dz22);
2222 /* Update vectorial force */
2223 fix2 = _mm_add_pd(fix2,tx);
2224 fiy2 = _mm_add_pd(fiy2,ty);
2225 fiz2 = _mm_add_pd(fiz2,tz);
2227 fjx2 = _mm_add_pd(fjx2,tx);
2228 fjy2 = _mm_add_pd(fjy2,ty);
2229 fjz2 = _mm_add_pd(fjz2,tz);
2231 /**************************
2232 * CALCULATE INTERACTIONS *
2233 **************************/
2235 r23 = _mm_mul_pd(rsq23,rinv23);
2237 /* EWALD ELECTROSTATICS */
2239 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2240 ewrt = _mm_mul_pd(r23,ewtabscale);
2241 ewitab = _mm_cvttpd_epi32(ewrt);
2242 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2243 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2244 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2245 felec = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
2249 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2251 /* Calculate temporary vectorial force */
2252 tx = _mm_mul_pd(fscal,dx23);
2253 ty = _mm_mul_pd(fscal,dy23);
2254 tz = _mm_mul_pd(fscal,dz23);
2256 /* Update vectorial force */
2257 fix2 = _mm_add_pd(fix2,tx);
2258 fiy2 = _mm_add_pd(fiy2,ty);
2259 fiz2 = _mm_add_pd(fiz2,tz);
2261 fjx3 = _mm_add_pd(fjx3,tx);
2262 fjy3 = _mm_add_pd(fjy3,ty);
2263 fjz3 = _mm_add_pd(fjz3,tz);
2265 /**************************
2266 * CALCULATE INTERACTIONS *
2267 **************************/
2269 r31 = _mm_mul_pd(rsq31,rinv31);
2271 /* EWALD ELECTROSTATICS */
2273 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2274 ewrt = _mm_mul_pd(r31,ewtabscale);
2275 ewitab = _mm_cvttpd_epi32(ewrt);
2276 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2277 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2278 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2279 felec = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
2283 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2285 /* Calculate temporary vectorial force */
2286 tx = _mm_mul_pd(fscal,dx31);
2287 ty = _mm_mul_pd(fscal,dy31);
2288 tz = _mm_mul_pd(fscal,dz31);
2290 /* Update vectorial force */
2291 fix3 = _mm_add_pd(fix3,tx);
2292 fiy3 = _mm_add_pd(fiy3,ty);
2293 fiz3 = _mm_add_pd(fiz3,tz);
2295 fjx1 = _mm_add_pd(fjx1,tx);
2296 fjy1 = _mm_add_pd(fjy1,ty);
2297 fjz1 = _mm_add_pd(fjz1,tz);
2299 /**************************
2300 * CALCULATE INTERACTIONS *
2301 **************************/
2303 r32 = _mm_mul_pd(rsq32,rinv32);
2305 /* EWALD ELECTROSTATICS */
2307 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2308 ewrt = _mm_mul_pd(r32,ewtabscale);
2309 ewitab = _mm_cvttpd_epi32(ewrt);
2310 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2311 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2312 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2313 felec = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
2317 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2319 /* Calculate temporary vectorial force */
2320 tx = _mm_mul_pd(fscal,dx32);
2321 ty = _mm_mul_pd(fscal,dy32);
2322 tz = _mm_mul_pd(fscal,dz32);
2324 /* Update vectorial force */
2325 fix3 = _mm_add_pd(fix3,tx);
2326 fiy3 = _mm_add_pd(fiy3,ty);
2327 fiz3 = _mm_add_pd(fiz3,tz);
2329 fjx2 = _mm_add_pd(fjx2,tx);
2330 fjy2 = _mm_add_pd(fjy2,ty);
2331 fjz2 = _mm_add_pd(fjz2,tz);
2333 /**************************
2334 * CALCULATE INTERACTIONS *
2335 **************************/
2337 r33 = _mm_mul_pd(rsq33,rinv33);
2339 /* EWALD ELECTROSTATICS */
2341 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2342 ewrt = _mm_mul_pd(r33,ewtabscale);
2343 ewitab = _mm_cvttpd_epi32(ewrt);
2344 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2345 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2346 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2347 felec = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
2351 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2353 /* Calculate temporary vectorial force */
2354 tx = _mm_mul_pd(fscal,dx33);
2355 ty = _mm_mul_pd(fscal,dy33);
2356 tz = _mm_mul_pd(fscal,dz33);
2358 /* Update vectorial force */
2359 fix3 = _mm_add_pd(fix3,tx);
2360 fiy3 = _mm_add_pd(fiy3,ty);
2361 fiz3 = _mm_add_pd(fiz3,tz);
2363 fjx3 = _mm_add_pd(fjx3,tx);
2364 fjy3 = _mm_add_pd(fjy3,ty);
2365 fjz3 = _mm_add_pd(fjz3,tz);
2367 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2369 /* Inner loop uses 373 flops */
2372 /* End of innermost loop */
2374 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2375 f+i_coord_offset,fshift+i_shift_offset);
2377 /* Increment number of inner iterations */
2378 inneriter += j_index_end - j_index_start;
2380 /* Outer loop uses 24 flops */
2383 /* Increment number of outer iterations */
2386 /* Update outer/inner flops */
2388 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*373);