2 * Note: this file was generated by the Gromacs sse2_double kernel generator.
4 * This source code is part of
8 * Copyright (c) 2001-2012, The GROMACS Development Team
10 * Gromacs is a library for molecular simulation and trajectory analysis,
11 * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
12 * a full list of developers and information, check out http://www.gromacs.org
14 * This program is free software; you can redistribute it and/or modify it under
15 * the terms of the GNU Lesser General Public License as published by the Free
16 * Software Foundation; either version 2 of the License, or (at your option) any
19 * To help fund GROMACS development, we humbly ask that you cite
20 * the papers people have written on it - you can find them on the website.
28 #include "../nb_kernel.h"
29 #include "types/simple.h"
33 #include "gmx_math_x86_sse2_double.h"
34 #include "kernelutil_x86_sse2_double.h"
37 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwCSTab_GeomW3W3_VF_sse2_double
38 * Electrostatics interaction: ReactionField
39 * VdW interaction: CubicSplineTable
40 * Geometry: Water3-Water3
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecRFCut_VdwCSTab_GeomW3W3_VF_sse2_double
45 (t_nblist * gmx_restrict nlist,
46 rvec * gmx_restrict xx,
47 rvec * gmx_restrict ff,
48 t_forcerec * gmx_restrict fr,
49 t_mdatoms * gmx_restrict mdatoms,
50 nb_kernel_data_t * gmx_restrict kernel_data,
51 t_nrnb * gmx_restrict nrnb)
53 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
54 * just 0 for non-waters.
55 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
56 * jnr indices corresponding to data put in the four positions in the SIMD register.
58 int i_shift_offset,i_coord_offset,outeriter,inneriter;
59 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
61 int j_coord_offsetA,j_coord_offsetB;
62 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
64 real *shiftvec,*fshift,*x,*f;
65 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
67 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
69 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
71 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
72 int vdwjidx0A,vdwjidx0B;
73 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
74 int vdwjidx1A,vdwjidx1B;
75 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
76 int vdwjidx2A,vdwjidx2B;
77 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
78 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
79 __m128d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
80 __m128d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
81 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
82 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
83 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
84 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
85 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
86 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
87 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
90 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
93 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
94 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
96 __m128i ifour = _mm_set1_epi32(4);
97 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
99 __m128d dummy_mask,cutoff_mask;
100 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
101 __m128d one = _mm_set1_pd(1.0);
102 __m128d two = _mm_set1_pd(2.0);
108 jindex = nlist->jindex;
110 shiftidx = nlist->shift;
112 shiftvec = fr->shift_vec[0];
113 fshift = fr->fshift[0];
114 facel = _mm_set1_pd(fr->epsfac);
115 charge = mdatoms->chargeA;
116 krf = _mm_set1_pd(fr->ic->k_rf);
117 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
118 crf = _mm_set1_pd(fr->ic->c_rf);
119 nvdwtype = fr->ntype;
121 vdwtype = mdatoms->typeA;
123 vftab = kernel_data->table_vdw->data;
124 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
126 /* Setup water-specific parameters */
127 inr = nlist->iinr[0];
128 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
129 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
130 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
131 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
133 jq0 = _mm_set1_pd(charge[inr+0]);
134 jq1 = _mm_set1_pd(charge[inr+1]);
135 jq2 = _mm_set1_pd(charge[inr+2]);
136 vdwjidx0A = 2*vdwtype[inr+0];
137 qq00 = _mm_mul_pd(iq0,jq0);
138 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
139 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
140 qq01 = _mm_mul_pd(iq0,jq1);
141 qq02 = _mm_mul_pd(iq0,jq2);
142 qq10 = _mm_mul_pd(iq1,jq0);
143 qq11 = _mm_mul_pd(iq1,jq1);
144 qq12 = _mm_mul_pd(iq1,jq2);
145 qq20 = _mm_mul_pd(iq2,jq0);
146 qq21 = _mm_mul_pd(iq2,jq1);
147 qq22 = _mm_mul_pd(iq2,jq2);
149 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
150 rcutoff_scalar = fr->rcoulomb;
151 rcutoff = _mm_set1_pd(rcutoff_scalar);
152 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
154 /* Avoid stupid compiler warnings */
162 /* Start outer loop over neighborlists */
163 for(iidx=0; iidx<nri; iidx++)
165 /* Load shift vector for this list */
166 i_shift_offset = DIM*shiftidx[iidx];
168 /* Load limits for loop over neighbors */
169 j_index_start = jindex[iidx];
170 j_index_end = jindex[iidx+1];
172 /* Get outer coordinate index */
174 i_coord_offset = DIM*inr;
176 /* Load i particle coords and add shift vector */
177 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
178 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
180 fix0 = _mm_setzero_pd();
181 fiy0 = _mm_setzero_pd();
182 fiz0 = _mm_setzero_pd();
183 fix1 = _mm_setzero_pd();
184 fiy1 = _mm_setzero_pd();
185 fiz1 = _mm_setzero_pd();
186 fix2 = _mm_setzero_pd();
187 fiy2 = _mm_setzero_pd();
188 fiz2 = _mm_setzero_pd();
190 /* Reset potential sums */
191 velecsum = _mm_setzero_pd();
192 vvdwsum = _mm_setzero_pd();
194 /* Start inner kernel loop */
195 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
198 /* Get j neighbor index, and coordinate index */
201 j_coord_offsetA = DIM*jnrA;
202 j_coord_offsetB = DIM*jnrB;
204 /* load j atom coordinates */
205 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
206 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
208 /* Calculate displacement vector */
209 dx00 = _mm_sub_pd(ix0,jx0);
210 dy00 = _mm_sub_pd(iy0,jy0);
211 dz00 = _mm_sub_pd(iz0,jz0);
212 dx01 = _mm_sub_pd(ix0,jx1);
213 dy01 = _mm_sub_pd(iy0,jy1);
214 dz01 = _mm_sub_pd(iz0,jz1);
215 dx02 = _mm_sub_pd(ix0,jx2);
216 dy02 = _mm_sub_pd(iy0,jy2);
217 dz02 = _mm_sub_pd(iz0,jz2);
218 dx10 = _mm_sub_pd(ix1,jx0);
219 dy10 = _mm_sub_pd(iy1,jy0);
220 dz10 = _mm_sub_pd(iz1,jz0);
221 dx11 = _mm_sub_pd(ix1,jx1);
222 dy11 = _mm_sub_pd(iy1,jy1);
223 dz11 = _mm_sub_pd(iz1,jz1);
224 dx12 = _mm_sub_pd(ix1,jx2);
225 dy12 = _mm_sub_pd(iy1,jy2);
226 dz12 = _mm_sub_pd(iz1,jz2);
227 dx20 = _mm_sub_pd(ix2,jx0);
228 dy20 = _mm_sub_pd(iy2,jy0);
229 dz20 = _mm_sub_pd(iz2,jz0);
230 dx21 = _mm_sub_pd(ix2,jx1);
231 dy21 = _mm_sub_pd(iy2,jy1);
232 dz21 = _mm_sub_pd(iz2,jz1);
233 dx22 = _mm_sub_pd(ix2,jx2);
234 dy22 = _mm_sub_pd(iy2,jy2);
235 dz22 = _mm_sub_pd(iz2,jz2);
237 /* Calculate squared distance and things based on it */
238 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
239 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
240 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
241 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
242 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
243 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
244 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
245 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
246 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
248 rinv00 = gmx_mm_invsqrt_pd(rsq00);
249 rinv01 = gmx_mm_invsqrt_pd(rsq01);
250 rinv02 = gmx_mm_invsqrt_pd(rsq02);
251 rinv10 = gmx_mm_invsqrt_pd(rsq10);
252 rinv11 = gmx_mm_invsqrt_pd(rsq11);
253 rinv12 = gmx_mm_invsqrt_pd(rsq12);
254 rinv20 = gmx_mm_invsqrt_pd(rsq20);
255 rinv21 = gmx_mm_invsqrt_pd(rsq21);
256 rinv22 = gmx_mm_invsqrt_pd(rsq22);
258 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
259 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
260 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
261 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
262 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
263 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
264 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
265 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
266 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
268 fjx0 = _mm_setzero_pd();
269 fjy0 = _mm_setzero_pd();
270 fjz0 = _mm_setzero_pd();
271 fjx1 = _mm_setzero_pd();
272 fjy1 = _mm_setzero_pd();
273 fjz1 = _mm_setzero_pd();
274 fjx2 = _mm_setzero_pd();
275 fjy2 = _mm_setzero_pd();
276 fjz2 = _mm_setzero_pd();
278 /**************************
279 * CALCULATE INTERACTIONS *
280 **************************/
282 if (gmx_mm_any_lt(rsq00,rcutoff2))
285 r00 = _mm_mul_pd(rsq00,rinv00);
287 /* Calculate table index by multiplying r with table scale and truncate to integer */
288 rt = _mm_mul_pd(r00,vftabscale);
289 vfitab = _mm_cvttpd_epi32(rt);
290 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
291 vfitab = _mm_slli_epi32(vfitab,3);
293 /* REACTION-FIELD ELECTROSTATICS */
294 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
295 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
297 /* CUBIC SPLINE TABLE DISPERSION */
298 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
299 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
300 GMX_MM_TRANSPOSE2_PD(Y,F);
301 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
302 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
303 GMX_MM_TRANSPOSE2_PD(G,H);
304 Heps = _mm_mul_pd(vfeps,H);
305 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
306 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
307 vvdw6 = _mm_mul_pd(c6_00,VV);
308 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
309 fvdw6 = _mm_mul_pd(c6_00,FF);
311 /* CUBIC SPLINE TABLE REPULSION */
312 vfitab = _mm_add_epi32(vfitab,ifour);
313 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
314 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
315 GMX_MM_TRANSPOSE2_PD(Y,F);
316 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
317 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
318 GMX_MM_TRANSPOSE2_PD(G,H);
319 Heps = _mm_mul_pd(vfeps,H);
320 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
321 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
322 vvdw12 = _mm_mul_pd(c12_00,VV);
323 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
324 fvdw12 = _mm_mul_pd(c12_00,FF);
325 vvdw = _mm_add_pd(vvdw12,vvdw6);
326 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
328 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
330 /* Update potential sum for this i atom from the interaction with this j atom. */
331 velec = _mm_and_pd(velec,cutoff_mask);
332 velecsum = _mm_add_pd(velecsum,velec);
333 vvdw = _mm_and_pd(vvdw,cutoff_mask);
334 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
336 fscal = _mm_add_pd(felec,fvdw);
338 fscal = _mm_and_pd(fscal,cutoff_mask);
340 /* Calculate temporary vectorial force */
341 tx = _mm_mul_pd(fscal,dx00);
342 ty = _mm_mul_pd(fscal,dy00);
343 tz = _mm_mul_pd(fscal,dz00);
345 /* Update vectorial force */
346 fix0 = _mm_add_pd(fix0,tx);
347 fiy0 = _mm_add_pd(fiy0,ty);
348 fiz0 = _mm_add_pd(fiz0,tz);
350 fjx0 = _mm_add_pd(fjx0,tx);
351 fjy0 = _mm_add_pd(fjy0,ty);
352 fjz0 = _mm_add_pd(fjz0,tz);
356 /**************************
357 * CALCULATE INTERACTIONS *
358 **************************/
360 if (gmx_mm_any_lt(rsq01,rcutoff2))
363 /* REACTION-FIELD ELECTROSTATICS */
364 velec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_add_pd(rinv01,_mm_mul_pd(krf,rsq01)),crf));
365 felec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
367 cutoff_mask = _mm_cmplt_pd(rsq01,rcutoff2);
369 /* Update potential sum for this i atom from the interaction with this j atom. */
370 velec = _mm_and_pd(velec,cutoff_mask);
371 velecsum = _mm_add_pd(velecsum,velec);
375 fscal = _mm_and_pd(fscal,cutoff_mask);
377 /* Calculate temporary vectorial force */
378 tx = _mm_mul_pd(fscal,dx01);
379 ty = _mm_mul_pd(fscal,dy01);
380 tz = _mm_mul_pd(fscal,dz01);
382 /* Update vectorial force */
383 fix0 = _mm_add_pd(fix0,tx);
384 fiy0 = _mm_add_pd(fiy0,ty);
385 fiz0 = _mm_add_pd(fiz0,tz);
387 fjx1 = _mm_add_pd(fjx1,tx);
388 fjy1 = _mm_add_pd(fjy1,ty);
389 fjz1 = _mm_add_pd(fjz1,tz);
393 /**************************
394 * CALCULATE INTERACTIONS *
395 **************************/
397 if (gmx_mm_any_lt(rsq02,rcutoff2))
400 /* REACTION-FIELD ELECTROSTATICS */
401 velec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_add_pd(rinv02,_mm_mul_pd(krf,rsq02)),crf));
402 felec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
404 cutoff_mask = _mm_cmplt_pd(rsq02,rcutoff2);
406 /* Update potential sum for this i atom from the interaction with this j atom. */
407 velec = _mm_and_pd(velec,cutoff_mask);
408 velecsum = _mm_add_pd(velecsum,velec);
412 fscal = _mm_and_pd(fscal,cutoff_mask);
414 /* Calculate temporary vectorial force */
415 tx = _mm_mul_pd(fscal,dx02);
416 ty = _mm_mul_pd(fscal,dy02);
417 tz = _mm_mul_pd(fscal,dz02);
419 /* Update vectorial force */
420 fix0 = _mm_add_pd(fix0,tx);
421 fiy0 = _mm_add_pd(fiy0,ty);
422 fiz0 = _mm_add_pd(fiz0,tz);
424 fjx2 = _mm_add_pd(fjx2,tx);
425 fjy2 = _mm_add_pd(fjy2,ty);
426 fjz2 = _mm_add_pd(fjz2,tz);
430 /**************************
431 * CALCULATE INTERACTIONS *
432 **************************/
434 if (gmx_mm_any_lt(rsq10,rcutoff2))
437 /* REACTION-FIELD ELECTROSTATICS */
438 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
439 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
441 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
443 /* Update potential sum for this i atom from the interaction with this j atom. */
444 velec = _mm_and_pd(velec,cutoff_mask);
445 velecsum = _mm_add_pd(velecsum,velec);
449 fscal = _mm_and_pd(fscal,cutoff_mask);
451 /* Calculate temporary vectorial force */
452 tx = _mm_mul_pd(fscal,dx10);
453 ty = _mm_mul_pd(fscal,dy10);
454 tz = _mm_mul_pd(fscal,dz10);
456 /* Update vectorial force */
457 fix1 = _mm_add_pd(fix1,tx);
458 fiy1 = _mm_add_pd(fiy1,ty);
459 fiz1 = _mm_add_pd(fiz1,tz);
461 fjx0 = _mm_add_pd(fjx0,tx);
462 fjy0 = _mm_add_pd(fjy0,ty);
463 fjz0 = _mm_add_pd(fjz0,tz);
467 /**************************
468 * CALCULATE INTERACTIONS *
469 **************************/
471 if (gmx_mm_any_lt(rsq11,rcutoff2))
474 /* REACTION-FIELD ELECTROSTATICS */
475 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_add_pd(rinv11,_mm_mul_pd(krf,rsq11)),crf));
476 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
478 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
480 /* Update potential sum for this i atom from the interaction with this j atom. */
481 velec = _mm_and_pd(velec,cutoff_mask);
482 velecsum = _mm_add_pd(velecsum,velec);
486 fscal = _mm_and_pd(fscal,cutoff_mask);
488 /* Calculate temporary vectorial force */
489 tx = _mm_mul_pd(fscal,dx11);
490 ty = _mm_mul_pd(fscal,dy11);
491 tz = _mm_mul_pd(fscal,dz11);
493 /* Update vectorial force */
494 fix1 = _mm_add_pd(fix1,tx);
495 fiy1 = _mm_add_pd(fiy1,ty);
496 fiz1 = _mm_add_pd(fiz1,tz);
498 fjx1 = _mm_add_pd(fjx1,tx);
499 fjy1 = _mm_add_pd(fjy1,ty);
500 fjz1 = _mm_add_pd(fjz1,tz);
504 /**************************
505 * CALCULATE INTERACTIONS *
506 **************************/
508 if (gmx_mm_any_lt(rsq12,rcutoff2))
511 /* REACTION-FIELD ELECTROSTATICS */
512 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_add_pd(rinv12,_mm_mul_pd(krf,rsq12)),crf));
513 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
515 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
517 /* Update potential sum for this i atom from the interaction with this j atom. */
518 velec = _mm_and_pd(velec,cutoff_mask);
519 velecsum = _mm_add_pd(velecsum,velec);
523 fscal = _mm_and_pd(fscal,cutoff_mask);
525 /* Calculate temporary vectorial force */
526 tx = _mm_mul_pd(fscal,dx12);
527 ty = _mm_mul_pd(fscal,dy12);
528 tz = _mm_mul_pd(fscal,dz12);
530 /* Update vectorial force */
531 fix1 = _mm_add_pd(fix1,tx);
532 fiy1 = _mm_add_pd(fiy1,ty);
533 fiz1 = _mm_add_pd(fiz1,tz);
535 fjx2 = _mm_add_pd(fjx2,tx);
536 fjy2 = _mm_add_pd(fjy2,ty);
537 fjz2 = _mm_add_pd(fjz2,tz);
541 /**************************
542 * CALCULATE INTERACTIONS *
543 **************************/
545 if (gmx_mm_any_lt(rsq20,rcutoff2))
548 /* REACTION-FIELD ELECTROSTATICS */
549 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
550 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
552 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
554 /* Update potential sum for this i atom from the interaction with this j atom. */
555 velec = _mm_and_pd(velec,cutoff_mask);
556 velecsum = _mm_add_pd(velecsum,velec);
560 fscal = _mm_and_pd(fscal,cutoff_mask);
562 /* Calculate temporary vectorial force */
563 tx = _mm_mul_pd(fscal,dx20);
564 ty = _mm_mul_pd(fscal,dy20);
565 tz = _mm_mul_pd(fscal,dz20);
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 fjx0 = _mm_add_pd(fjx0,tx);
573 fjy0 = _mm_add_pd(fjy0,ty);
574 fjz0 = _mm_add_pd(fjz0,tz);
578 /**************************
579 * CALCULATE INTERACTIONS *
580 **************************/
582 if (gmx_mm_any_lt(rsq21,rcutoff2))
585 /* REACTION-FIELD ELECTROSTATICS */
586 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_add_pd(rinv21,_mm_mul_pd(krf,rsq21)),crf));
587 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
589 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
591 /* Update potential sum for this i atom from the interaction with this j atom. */
592 velec = _mm_and_pd(velec,cutoff_mask);
593 velecsum = _mm_add_pd(velecsum,velec);
597 fscal = _mm_and_pd(fscal,cutoff_mask);
599 /* Calculate temporary vectorial force */
600 tx = _mm_mul_pd(fscal,dx21);
601 ty = _mm_mul_pd(fscal,dy21);
602 tz = _mm_mul_pd(fscal,dz21);
604 /* Update vectorial force */
605 fix2 = _mm_add_pd(fix2,tx);
606 fiy2 = _mm_add_pd(fiy2,ty);
607 fiz2 = _mm_add_pd(fiz2,tz);
609 fjx1 = _mm_add_pd(fjx1,tx);
610 fjy1 = _mm_add_pd(fjy1,ty);
611 fjz1 = _mm_add_pd(fjz1,tz);
615 /**************************
616 * CALCULATE INTERACTIONS *
617 **************************/
619 if (gmx_mm_any_lt(rsq22,rcutoff2))
622 /* REACTION-FIELD ELECTROSTATICS */
623 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_add_pd(rinv22,_mm_mul_pd(krf,rsq22)),crf));
624 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
626 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
628 /* Update potential sum for this i atom from the interaction with this j atom. */
629 velec = _mm_and_pd(velec,cutoff_mask);
630 velecsum = _mm_add_pd(velecsum,velec);
634 fscal = _mm_and_pd(fscal,cutoff_mask);
636 /* Calculate temporary vectorial force */
637 tx = _mm_mul_pd(fscal,dx22);
638 ty = _mm_mul_pd(fscal,dy22);
639 tz = _mm_mul_pd(fscal,dz22);
641 /* Update vectorial force */
642 fix2 = _mm_add_pd(fix2,tx);
643 fiy2 = _mm_add_pd(fiy2,ty);
644 fiz2 = _mm_add_pd(fiz2,tz);
646 fjx2 = _mm_add_pd(fjx2,tx);
647 fjy2 = _mm_add_pd(fjy2,ty);
648 fjz2 = _mm_add_pd(fjz2,tz);
652 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
654 /* Inner loop uses 360 flops */
661 j_coord_offsetA = DIM*jnrA;
663 /* load j atom coordinates */
664 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
665 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
667 /* Calculate displacement vector */
668 dx00 = _mm_sub_pd(ix0,jx0);
669 dy00 = _mm_sub_pd(iy0,jy0);
670 dz00 = _mm_sub_pd(iz0,jz0);
671 dx01 = _mm_sub_pd(ix0,jx1);
672 dy01 = _mm_sub_pd(iy0,jy1);
673 dz01 = _mm_sub_pd(iz0,jz1);
674 dx02 = _mm_sub_pd(ix0,jx2);
675 dy02 = _mm_sub_pd(iy0,jy2);
676 dz02 = _mm_sub_pd(iz0,jz2);
677 dx10 = _mm_sub_pd(ix1,jx0);
678 dy10 = _mm_sub_pd(iy1,jy0);
679 dz10 = _mm_sub_pd(iz1,jz0);
680 dx11 = _mm_sub_pd(ix1,jx1);
681 dy11 = _mm_sub_pd(iy1,jy1);
682 dz11 = _mm_sub_pd(iz1,jz1);
683 dx12 = _mm_sub_pd(ix1,jx2);
684 dy12 = _mm_sub_pd(iy1,jy2);
685 dz12 = _mm_sub_pd(iz1,jz2);
686 dx20 = _mm_sub_pd(ix2,jx0);
687 dy20 = _mm_sub_pd(iy2,jy0);
688 dz20 = _mm_sub_pd(iz2,jz0);
689 dx21 = _mm_sub_pd(ix2,jx1);
690 dy21 = _mm_sub_pd(iy2,jy1);
691 dz21 = _mm_sub_pd(iz2,jz1);
692 dx22 = _mm_sub_pd(ix2,jx2);
693 dy22 = _mm_sub_pd(iy2,jy2);
694 dz22 = _mm_sub_pd(iz2,jz2);
696 /* Calculate squared distance and things based on it */
697 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
698 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
699 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
700 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
701 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
702 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
703 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
704 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
705 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
707 rinv00 = gmx_mm_invsqrt_pd(rsq00);
708 rinv01 = gmx_mm_invsqrt_pd(rsq01);
709 rinv02 = gmx_mm_invsqrt_pd(rsq02);
710 rinv10 = gmx_mm_invsqrt_pd(rsq10);
711 rinv11 = gmx_mm_invsqrt_pd(rsq11);
712 rinv12 = gmx_mm_invsqrt_pd(rsq12);
713 rinv20 = gmx_mm_invsqrt_pd(rsq20);
714 rinv21 = gmx_mm_invsqrt_pd(rsq21);
715 rinv22 = gmx_mm_invsqrt_pd(rsq22);
717 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
718 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
719 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
720 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
721 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
722 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
723 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
724 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
725 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
727 fjx0 = _mm_setzero_pd();
728 fjy0 = _mm_setzero_pd();
729 fjz0 = _mm_setzero_pd();
730 fjx1 = _mm_setzero_pd();
731 fjy1 = _mm_setzero_pd();
732 fjz1 = _mm_setzero_pd();
733 fjx2 = _mm_setzero_pd();
734 fjy2 = _mm_setzero_pd();
735 fjz2 = _mm_setzero_pd();
737 /**************************
738 * CALCULATE INTERACTIONS *
739 **************************/
741 if (gmx_mm_any_lt(rsq00,rcutoff2))
744 r00 = _mm_mul_pd(rsq00,rinv00);
746 /* Calculate table index by multiplying r with table scale and truncate to integer */
747 rt = _mm_mul_pd(r00,vftabscale);
748 vfitab = _mm_cvttpd_epi32(rt);
749 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
750 vfitab = _mm_slli_epi32(vfitab,3);
752 /* REACTION-FIELD ELECTROSTATICS */
753 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
754 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
756 /* CUBIC SPLINE TABLE DISPERSION */
757 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
758 F = _mm_setzero_pd();
759 GMX_MM_TRANSPOSE2_PD(Y,F);
760 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
761 H = _mm_setzero_pd();
762 GMX_MM_TRANSPOSE2_PD(G,H);
763 Heps = _mm_mul_pd(vfeps,H);
764 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
765 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
766 vvdw6 = _mm_mul_pd(c6_00,VV);
767 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
768 fvdw6 = _mm_mul_pd(c6_00,FF);
770 /* CUBIC SPLINE TABLE REPULSION */
771 vfitab = _mm_add_epi32(vfitab,ifour);
772 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
773 F = _mm_setzero_pd();
774 GMX_MM_TRANSPOSE2_PD(Y,F);
775 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
776 H = _mm_setzero_pd();
777 GMX_MM_TRANSPOSE2_PD(G,H);
778 Heps = _mm_mul_pd(vfeps,H);
779 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
780 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
781 vvdw12 = _mm_mul_pd(c12_00,VV);
782 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
783 fvdw12 = _mm_mul_pd(c12_00,FF);
784 vvdw = _mm_add_pd(vvdw12,vvdw6);
785 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
787 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
789 /* Update potential sum for this i atom from the interaction with this j atom. */
790 velec = _mm_and_pd(velec,cutoff_mask);
791 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
792 velecsum = _mm_add_pd(velecsum,velec);
793 vvdw = _mm_and_pd(vvdw,cutoff_mask);
794 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
795 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
797 fscal = _mm_add_pd(felec,fvdw);
799 fscal = _mm_and_pd(fscal,cutoff_mask);
801 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
803 /* Calculate temporary vectorial force */
804 tx = _mm_mul_pd(fscal,dx00);
805 ty = _mm_mul_pd(fscal,dy00);
806 tz = _mm_mul_pd(fscal,dz00);
808 /* Update vectorial force */
809 fix0 = _mm_add_pd(fix0,tx);
810 fiy0 = _mm_add_pd(fiy0,ty);
811 fiz0 = _mm_add_pd(fiz0,tz);
813 fjx0 = _mm_add_pd(fjx0,tx);
814 fjy0 = _mm_add_pd(fjy0,ty);
815 fjz0 = _mm_add_pd(fjz0,tz);
819 /**************************
820 * CALCULATE INTERACTIONS *
821 **************************/
823 if (gmx_mm_any_lt(rsq01,rcutoff2))
826 /* REACTION-FIELD ELECTROSTATICS */
827 velec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_add_pd(rinv01,_mm_mul_pd(krf,rsq01)),crf));
828 felec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
830 cutoff_mask = _mm_cmplt_pd(rsq01,rcutoff2);
832 /* Update potential sum for this i atom from the interaction with this j atom. */
833 velec = _mm_and_pd(velec,cutoff_mask);
834 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
835 velecsum = _mm_add_pd(velecsum,velec);
839 fscal = _mm_and_pd(fscal,cutoff_mask);
841 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
843 /* Calculate temporary vectorial force */
844 tx = _mm_mul_pd(fscal,dx01);
845 ty = _mm_mul_pd(fscal,dy01);
846 tz = _mm_mul_pd(fscal,dz01);
848 /* Update vectorial force */
849 fix0 = _mm_add_pd(fix0,tx);
850 fiy0 = _mm_add_pd(fiy0,ty);
851 fiz0 = _mm_add_pd(fiz0,tz);
853 fjx1 = _mm_add_pd(fjx1,tx);
854 fjy1 = _mm_add_pd(fjy1,ty);
855 fjz1 = _mm_add_pd(fjz1,tz);
859 /**************************
860 * CALCULATE INTERACTIONS *
861 **************************/
863 if (gmx_mm_any_lt(rsq02,rcutoff2))
866 /* REACTION-FIELD ELECTROSTATICS */
867 velec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_add_pd(rinv02,_mm_mul_pd(krf,rsq02)),crf));
868 felec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
870 cutoff_mask = _mm_cmplt_pd(rsq02,rcutoff2);
872 /* Update potential sum for this i atom from the interaction with this j atom. */
873 velec = _mm_and_pd(velec,cutoff_mask);
874 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
875 velecsum = _mm_add_pd(velecsum,velec);
879 fscal = _mm_and_pd(fscal,cutoff_mask);
881 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
883 /* Calculate temporary vectorial force */
884 tx = _mm_mul_pd(fscal,dx02);
885 ty = _mm_mul_pd(fscal,dy02);
886 tz = _mm_mul_pd(fscal,dz02);
888 /* Update vectorial force */
889 fix0 = _mm_add_pd(fix0,tx);
890 fiy0 = _mm_add_pd(fiy0,ty);
891 fiz0 = _mm_add_pd(fiz0,tz);
893 fjx2 = _mm_add_pd(fjx2,tx);
894 fjy2 = _mm_add_pd(fjy2,ty);
895 fjz2 = _mm_add_pd(fjz2,tz);
899 /**************************
900 * CALCULATE INTERACTIONS *
901 **************************/
903 if (gmx_mm_any_lt(rsq10,rcutoff2))
906 /* REACTION-FIELD ELECTROSTATICS */
907 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
908 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
910 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
912 /* Update potential sum for this i atom from the interaction with this j atom. */
913 velec = _mm_and_pd(velec,cutoff_mask);
914 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
915 velecsum = _mm_add_pd(velecsum,velec);
919 fscal = _mm_and_pd(fscal,cutoff_mask);
921 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
923 /* Calculate temporary vectorial force */
924 tx = _mm_mul_pd(fscal,dx10);
925 ty = _mm_mul_pd(fscal,dy10);
926 tz = _mm_mul_pd(fscal,dz10);
928 /* Update vectorial force */
929 fix1 = _mm_add_pd(fix1,tx);
930 fiy1 = _mm_add_pd(fiy1,ty);
931 fiz1 = _mm_add_pd(fiz1,tz);
933 fjx0 = _mm_add_pd(fjx0,tx);
934 fjy0 = _mm_add_pd(fjy0,ty);
935 fjz0 = _mm_add_pd(fjz0,tz);
939 /**************************
940 * CALCULATE INTERACTIONS *
941 **************************/
943 if (gmx_mm_any_lt(rsq11,rcutoff2))
946 /* REACTION-FIELD ELECTROSTATICS */
947 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_add_pd(rinv11,_mm_mul_pd(krf,rsq11)),crf));
948 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
950 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
952 /* Update potential sum for this i atom from the interaction with this j atom. */
953 velec = _mm_and_pd(velec,cutoff_mask);
954 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
955 velecsum = _mm_add_pd(velecsum,velec);
959 fscal = _mm_and_pd(fscal,cutoff_mask);
961 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
963 /* Calculate temporary vectorial force */
964 tx = _mm_mul_pd(fscal,dx11);
965 ty = _mm_mul_pd(fscal,dy11);
966 tz = _mm_mul_pd(fscal,dz11);
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 fjx1 = _mm_add_pd(fjx1,tx);
974 fjy1 = _mm_add_pd(fjy1,ty);
975 fjz1 = _mm_add_pd(fjz1,tz);
979 /**************************
980 * CALCULATE INTERACTIONS *
981 **************************/
983 if (gmx_mm_any_lt(rsq12,rcutoff2))
986 /* REACTION-FIELD ELECTROSTATICS */
987 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_add_pd(rinv12,_mm_mul_pd(krf,rsq12)),crf));
988 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
990 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
992 /* Update potential sum for this i atom from the interaction with this j atom. */
993 velec = _mm_and_pd(velec,cutoff_mask);
994 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
995 velecsum = _mm_add_pd(velecsum,velec);
999 fscal = _mm_and_pd(fscal,cutoff_mask);
1001 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1003 /* Calculate temporary vectorial force */
1004 tx = _mm_mul_pd(fscal,dx12);
1005 ty = _mm_mul_pd(fscal,dy12);
1006 tz = _mm_mul_pd(fscal,dz12);
1008 /* Update vectorial force */
1009 fix1 = _mm_add_pd(fix1,tx);
1010 fiy1 = _mm_add_pd(fiy1,ty);
1011 fiz1 = _mm_add_pd(fiz1,tz);
1013 fjx2 = _mm_add_pd(fjx2,tx);
1014 fjy2 = _mm_add_pd(fjy2,ty);
1015 fjz2 = _mm_add_pd(fjz2,tz);
1019 /**************************
1020 * CALCULATE INTERACTIONS *
1021 **************************/
1023 if (gmx_mm_any_lt(rsq20,rcutoff2))
1026 /* REACTION-FIELD ELECTROSTATICS */
1027 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
1028 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
1030 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
1032 /* Update potential sum for this i atom from the interaction with this j atom. */
1033 velec = _mm_and_pd(velec,cutoff_mask);
1034 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1035 velecsum = _mm_add_pd(velecsum,velec);
1039 fscal = _mm_and_pd(fscal,cutoff_mask);
1041 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1043 /* Calculate temporary vectorial force */
1044 tx = _mm_mul_pd(fscal,dx20);
1045 ty = _mm_mul_pd(fscal,dy20);
1046 tz = _mm_mul_pd(fscal,dz20);
1048 /* Update vectorial force */
1049 fix2 = _mm_add_pd(fix2,tx);
1050 fiy2 = _mm_add_pd(fiy2,ty);
1051 fiz2 = _mm_add_pd(fiz2,tz);
1053 fjx0 = _mm_add_pd(fjx0,tx);
1054 fjy0 = _mm_add_pd(fjy0,ty);
1055 fjz0 = _mm_add_pd(fjz0,tz);
1059 /**************************
1060 * CALCULATE INTERACTIONS *
1061 **************************/
1063 if (gmx_mm_any_lt(rsq21,rcutoff2))
1066 /* REACTION-FIELD ELECTROSTATICS */
1067 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_add_pd(rinv21,_mm_mul_pd(krf,rsq21)),crf));
1068 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
1070 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
1072 /* Update potential sum for this i atom from the interaction with this j atom. */
1073 velec = _mm_and_pd(velec,cutoff_mask);
1074 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1075 velecsum = _mm_add_pd(velecsum,velec);
1079 fscal = _mm_and_pd(fscal,cutoff_mask);
1081 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1083 /* Calculate temporary vectorial force */
1084 tx = _mm_mul_pd(fscal,dx21);
1085 ty = _mm_mul_pd(fscal,dy21);
1086 tz = _mm_mul_pd(fscal,dz21);
1088 /* Update vectorial force */
1089 fix2 = _mm_add_pd(fix2,tx);
1090 fiy2 = _mm_add_pd(fiy2,ty);
1091 fiz2 = _mm_add_pd(fiz2,tz);
1093 fjx1 = _mm_add_pd(fjx1,tx);
1094 fjy1 = _mm_add_pd(fjy1,ty);
1095 fjz1 = _mm_add_pd(fjz1,tz);
1099 /**************************
1100 * CALCULATE INTERACTIONS *
1101 **************************/
1103 if (gmx_mm_any_lt(rsq22,rcutoff2))
1106 /* REACTION-FIELD ELECTROSTATICS */
1107 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_add_pd(rinv22,_mm_mul_pd(krf,rsq22)),crf));
1108 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
1110 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1112 /* Update potential sum for this i atom from the interaction with this j atom. */
1113 velec = _mm_and_pd(velec,cutoff_mask);
1114 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1115 velecsum = _mm_add_pd(velecsum,velec);
1119 fscal = _mm_and_pd(fscal,cutoff_mask);
1121 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1123 /* Calculate temporary vectorial force */
1124 tx = _mm_mul_pd(fscal,dx22);
1125 ty = _mm_mul_pd(fscal,dy22);
1126 tz = _mm_mul_pd(fscal,dz22);
1128 /* Update vectorial force */
1129 fix2 = _mm_add_pd(fix2,tx);
1130 fiy2 = _mm_add_pd(fiy2,ty);
1131 fiz2 = _mm_add_pd(fiz2,tz);
1133 fjx2 = _mm_add_pd(fjx2,tx);
1134 fjy2 = _mm_add_pd(fjy2,ty);
1135 fjz2 = _mm_add_pd(fjz2,tz);
1139 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1141 /* Inner loop uses 360 flops */
1144 /* End of innermost loop */
1146 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1147 f+i_coord_offset,fshift+i_shift_offset);
1150 /* Update potential energies */
1151 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1152 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1154 /* Increment number of inner iterations */
1155 inneriter += j_index_end - j_index_start;
1157 /* Outer loop uses 20 flops */
1160 /* Increment number of outer iterations */
1163 /* Update outer/inner flops */
1165 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*360);
1168 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwCSTab_GeomW3W3_F_sse2_double
1169 * Electrostatics interaction: ReactionField
1170 * VdW interaction: CubicSplineTable
1171 * Geometry: Water3-Water3
1172 * Calculate force/pot: Force
1175 nb_kernel_ElecRFCut_VdwCSTab_GeomW3W3_F_sse2_double
1176 (t_nblist * gmx_restrict nlist,
1177 rvec * gmx_restrict xx,
1178 rvec * gmx_restrict ff,
1179 t_forcerec * gmx_restrict fr,
1180 t_mdatoms * gmx_restrict mdatoms,
1181 nb_kernel_data_t * gmx_restrict kernel_data,
1182 t_nrnb * gmx_restrict nrnb)
1184 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1185 * just 0 for non-waters.
1186 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1187 * jnr indices corresponding to data put in the four positions in the SIMD register.
1189 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1190 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1192 int j_coord_offsetA,j_coord_offsetB;
1193 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1194 real rcutoff_scalar;
1195 real *shiftvec,*fshift,*x,*f;
1196 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1198 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1200 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1202 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1203 int vdwjidx0A,vdwjidx0B;
1204 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1205 int vdwjidx1A,vdwjidx1B;
1206 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1207 int vdwjidx2A,vdwjidx2B;
1208 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1209 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1210 __m128d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1211 __m128d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1212 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1213 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1214 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1215 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1216 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1217 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1218 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
1221 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1224 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
1225 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
1227 __m128i ifour = _mm_set1_epi32(4);
1228 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1230 __m128d dummy_mask,cutoff_mask;
1231 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1232 __m128d one = _mm_set1_pd(1.0);
1233 __m128d two = _mm_set1_pd(2.0);
1239 jindex = nlist->jindex;
1241 shiftidx = nlist->shift;
1243 shiftvec = fr->shift_vec[0];
1244 fshift = fr->fshift[0];
1245 facel = _mm_set1_pd(fr->epsfac);
1246 charge = mdatoms->chargeA;
1247 krf = _mm_set1_pd(fr->ic->k_rf);
1248 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
1249 crf = _mm_set1_pd(fr->ic->c_rf);
1250 nvdwtype = fr->ntype;
1251 vdwparam = fr->nbfp;
1252 vdwtype = mdatoms->typeA;
1254 vftab = kernel_data->table_vdw->data;
1255 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
1257 /* Setup water-specific parameters */
1258 inr = nlist->iinr[0];
1259 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
1260 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1261 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1262 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1264 jq0 = _mm_set1_pd(charge[inr+0]);
1265 jq1 = _mm_set1_pd(charge[inr+1]);
1266 jq2 = _mm_set1_pd(charge[inr+2]);
1267 vdwjidx0A = 2*vdwtype[inr+0];
1268 qq00 = _mm_mul_pd(iq0,jq0);
1269 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1270 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1271 qq01 = _mm_mul_pd(iq0,jq1);
1272 qq02 = _mm_mul_pd(iq0,jq2);
1273 qq10 = _mm_mul_pd(iq1,jq0);
1274 qq11 = _mm_mul_pd(iq1,jq1);
1275 qq12 = _mm_mul_pd(iq1,jq2);
1276 qq20 = _mm_mul_pd(iq2,jq0);
1277 qq21 = _mm_mul_pd(iq2,jq1);
1278 qq22 = _mm_mul_pd(iq2,jq2);
1280 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1281 rcutoff_scalar = fr->rcoulomb;
1282 rcutoff = _mm_set1_pd(rcutoff_scalar);
1283 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
1285 /* Avoid stupid compiler warnings */
1287 j_coord_offsetA = 0;
1288 j_coord_offsetB = 0;
1293 /* Start outer loop over neighborlists */
1294 for(iidx=0; iidx<nri; iidx++)
1296 /* Load shift vector for this list */
1297 i_shift_offset = DIM*shiftidx[iidx];
1299 /* Load limits for loop over neighbors */
1300 j_index_start = jindex[iidx];
1301 j_index_end = jindex[iidx+1];
1303 /* Get outer coordinate index */
1305 i_coord_offset = DIM*inr;
1307 /* Load i particle coords and add shift vector */
1308 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1309 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1311 fix0 = _mm_setzero_pd();
1312 fiy0 = _mm_setzero_pd();
1313 fiz0 = _mm_setzero_pd();
1314 fix1 = _mm_setzero_pd();
1315 fiy1 = _mm_setzero_pd();
1316 fiz1 = _mm_setzero_pd();
1317 fix2 = _mm_setzero_pd();
1318 fiy2 = _mm_setzero_pd();
1319 fiz2 = _mm_setzero_pd();
1321 /* Start inner kernel loop */
1322 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1325 /* Get j neighbor index, and coordinate index */
1327 jnrB = jjnr[jidx+1];
1328 j_coord_offsetA = DIM*jnrA;
1329 j_coord_offsetB = DIM*jnrB;
1331 /* load j atom coordinates */
1332 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1333 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1335 /* Calculate displacement vector */
1336 dx00 = _mm_sub_pd(ix0,jx0);
1337 dy00 = _mm_sub_pd(iy0,jy0);
1338 dz00 = _mm_sub_pd(iz0,jz0);
1339 dx01 = _mm_sub_pd(ix0,jx1);
1340 dy01 = _mm_sub_pd(iy0,jy1);
1341 dz01 = _mm_sub_pd(iz0,jz1);
1342 dx02 = _mm_sub_pd(ix0,jx2);
1343 dy02 = _mm_sub_pd(iy0,jy2);
1344 dz02 = _mm_sub_pd(iz0,jz2);
1345 dx10 = _mm_sub_pd(ix1,jx0);
1346 dy10 = _mm_sub_pd(iy1,jy0);
1347 dz10 = _mm_sub_pd(iz1,jz0);
1348 dx11 = _mm_sub_pd(ix1,jx1);
1349 dy11 = _mm_sub_pd(iy1,jy1);
1350 dz11 = _mm_sub_pd(iz1,jz1);
1351 dx12 = _mm_sub_pd(ix1,jx2);
1352 dy12 = _mm_sub_pd(iy1,jy2);
1353 dz12 = _mm_sub_pd(iz1,jz2);
1354 dx20 = _mm_sub_pd(ix2,jx0);
1355 dy20 = _mm_sub_pd(iy2,jy0);
1356 dz20 = _mm_sub_pd(iz2,jz0);
1357 dx21 = _mm_sub_pd(ix2,jx1);
1358 dy21 = _mm_sub_pd(iy2,jy1);
1359 dz21 = _mm_sub_pd(iz2,jz1);
1360 dx22 = _mm_sub_pd(ix2,jx2);
1361 dy22 = _mm_sub_pd(iy2,jy2);
1362 dz22 = _mm_sub_pd(iz2,jz2);
1364 /* Calculate squared distance and things based on it */
1365 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1366 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1367 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1368 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1369 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1370 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1371 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1372 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1373 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1375 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1376 rinv01 = gmx_mm_invsqrt_pd(rsq01);
1377 rinv02 = gmx_mm_invsqrt_pd(rsq02);
1378 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1379 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1380 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1381 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1382 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1383 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1385 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1386 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
1387 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
1388 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1389 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1390 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1391 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1392 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1393 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1395 fjx0 = _mm_setzero_pd();
1396 fjy0 = _mm_setzero_pd();
1397 fjz0 = _mm_setzero_pd();
1398 fjx1 = _mm_setzero_pd();
1399 fjy1 = _mm_setzero_pd();
1400 fjz1 = _mm_setzero_pd();
1401 fjx2 = _mm_setzero_pd();
1402 fjy2 = _mm_setzero_pd();
1403 fjz2 = _mm_setzero_pd();
1405 /**************************
1406 * CALCULATE INTERACTIONS *
1407 **************************/
1409 if (gmx_mm_any_lt(rsq00,rcutoff2))
1412 r00 = _mm_mul_pd(rsq00,rinv00);
1414 /* Calculate table index by multiplying r with table scale and truncate to integer */
1415 rt = _mm_mul_pd(r00,vftabscale);
1416 vfitab = _mm_cvttpd_epi32(rt);
1417 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1418 vfitab = _mm_slli_epi32(vfitab,3);
1420 /* REACTION-FIELD ELECTROSTATICS */
1421 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
1423 /* CUBIC SPLINE TABLE DISPERSION */
1424 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1425 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1426 GMX_MM_TRANSPOSE2_PD(Y,F);
1427 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1428 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1429 GMX_MM_TRANSPOSE2_PD(G,H);
1430 Heps = _mm_mul_pd(vfeps,H);
1431 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1432 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1433 fvdw6 = _mm_mul_pd(c6_00,FF);
1435 /* CUBIC SPLINE TABLE REPULSION */
1436 vfitab = _mm_add_epi32(vfitab,ifour);
1437 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1438 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1439 GMX_MM_TRANSPOSE2_PD(Y,F);
1440 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1441 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1442 GMX_MM_TRANSPOSE2_PD(G,H);
1443 Heps = _mm_mul_pd(vfeps,H);
1444 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1445 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1446 fvdw12 = _mm_mul_pd(c12_00,FF);
1447 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
1449 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1451 fscal = _mm_add_pd(felec,fvdw);
1453 fscal = _mm_and_pd(fscal,cutoff_mask);
1455 /* Calculate temporary vectorial force */
1456 tx = _mm_mul_pd(fscal,dx00);
1457 ty = _mm_mul_pd(fscal,dy00);
1458 tz = _mm_mul_pd(fscal,dz00);
1460 /* Update vectorial force */
1461 fix0 = _mm_add_pd(fix0,tx);
1462 fiy0 = _mm_add_pd(fiy0,ty);
1463 fiz0 = _mm_add_pd(fiz0,tz);
1465 fjx0 = _mm_add_pd(fjx0,tx);
1466 fjy0 = _mm_add_pd(fjy0,ty);
1467 fjz0 = _mm_add_pd(fjz0,tz);
1471 /**************************
1472 * CALCULATE INTERACTIONS *
1473 **************************/
1475 if (gmx_mm_any_lt(rsq01,rcutoff2))
1478 /* REACTION-FIELD ELECTROSTATICS */
1479 felec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
1481 cutoff_mask = _mm_cmplt_pd(rsq01,rcutoff2);
1485 fscal = _mm_and_pd(fscal,cutoff_mask);
1487 /* Calculate temporary vectorial force */
1488 tx = _mm_mul_pd(fscal,dx01);
1489 ty = _mm_mul_pd(fscal,dy01);
1490 tz = _mm_mul_pd(fscal,dz01);
1492 /* Update vectorial force */
1493 fix0 = _mm_add_pd(fix0,tx);
1494 fiy0 = _mm_add_pd(fiy0,ty);
1495 fiz0 = _mm_add_pd(fiz0,tz);
1497 fjx1 = _mm_add_pd(fjx1,tx);
1498 fjy1 = _mm_add_pd(fjy1,ty);
1499 fjz1 = _mm_add_pd(fjz1,tz);
1503 /**************************
1504 * CALCULATE INTERACTIONS *
1505 **************************/
1507 if (gmx_mm_any_lt(rsq02,rcutoff2))
1510 /* REACTION-FIELD ELECTROSTATICS */
1511 felec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
1513 cutoff_mask = _mm_cmplt_pd(rsq02,rcutoff2);
1517 fscal = _mm_and_pd(fscal,cutoff_mask);
1519 /* Calculate temporary vectorial force */
1520 tx = _mm_mul_pd(fscal,dx02);
1521 ty = _mm_mul_pd(fscal,dy02);
1522 tz = _mm_mul_pd(fscal,dz02);
1524 /* Update vectorial force */
1525 fix0 = _mm_add_pd(fix0,tx);
1526 fiy0 = _mm_add_pd(fiy0,ty);
1527 fiz0 = _mm_add_pd(fiz0,tz);
1529 fjx2 = _mm_add_pd(fjx2,tx);
1530 fjy2 = _mm_add_pd(fjy2,ty);
1531 fjz2 = _mm_add_pd(fjz2,tz);
1535 /**************************
1536 * CALCULATE INTERACTIONS *
1537 **************************/
1539 if (gmx_mm_any_lt(rsq10,rcutoff2))
1542 /* REACTION-FIELD ELECTROSTATICS */
1543 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
1545 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
1549 fscal = _mm_and_pd(fscal,cutoff_mask);
1551 /* Calculate temporary vectorial force */
1552 tx = _mm_mul_pd(fscal,dx10);
1553 ty = _mm_mul_pd(fscal,dy10);
1554 tz = _mm_mul_pd(fscal,dz10);
1556 /* Update vectorial force */
1557 fix1 = _mm_add_pd(fix1,tx);
1558 fiy1 = _mm_add_pd(fiy1,ty);
1559 fiz1 = _mm_add_pd(fiz1,tz);
1561 fjx0 = _mm_add_pd(fjx0,tx);
1562 fjy0 = _mm_add_pd(fjy0,ty);
1563 fjz0 = _mm_add_pd(fjz0,tz);
1567 /**************************
1568 * CALCULATE INTERACTIONS *
1569 **************************/
1571 if (gmx_mm_any_lt(rsq11,rcutoff2))
1574 /* REACTION-FIELD ELECTROSTATICS */
1575 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
1577 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
1581 fscal = _mm_and_pd(fscal,cutoff_mask);
1583 /* Calculate temporary vectorial force */
1584 tx = _mm_mul_pd(fscal,dx11);
1585 ty = _mm_mul_pd(fscal,dy11);
1586 tz = _mm_mul_pd(fscal,dz11);
1588 /* Update vectorial force */
1589 fix1 = _mm_add_pd(fix1,tx);
1590 fiy1 = _mm_add_pd(fiy1,ty);
1591 fiz1 = _mm_add_pd(fiz1,tz);
1593 fjx1 = _mm_add_pd(fjx1,tx);
1594 fjy1 = _mm_add_pd(fjy1,ty);
1595 fjz1 = _mm_add_pd(fjz1,tz);
1599 /**************************
1600 * CALCULATE INTERACTIONS *
1601 **************************/
1603 if (gmx_mm_any_lt(rsq12,rcutoff2))
1606 /* REACTION-FIELD ELECTROSTATICS */
1607 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
1609 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
1613 fscal = _mm_and_pd(fscal,cutoff_mask);
1615 /* Calculate temporary vectorial force */
1616 tx = _mm_mul_pd(fscal,dx12);
1617 ty = _mm_mul_pd(fscal,dy12);
1618 tz = _mm_mul_pd(fscal,dz12);
1620 /* Update vectorial force */
1621 fix1 = _mm_add_pd(fix1,tx);
1622 fiy1 = _mm_add_pd(fiy1,ty);
1623 fiz1 = _mm_add_pd(fiz1,tz);
1625 fjx2 = _mm_add_pd(fjx2,tx);
1626 fjy2 = _mm_add_pd(fjy2,ty);
1627 fjz2 = _mm_add_pd(fjz2,tz);
1631 /**************************
1632 * CALCULATE INTERACTIONS *
1633 **************************/
1635 if (gmx_mm_any_lt(rsq20,rcutoff2))
1638 /* REACTION-FIELD ELECTROSTATICS */
1639 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
1641 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
1645 fscal = _mm_and_pd(fscal,cutoff_mask);
1647 /* Calculate temporary vectorial force */
1648 tx = _mm_mul_pd(fscal,dx20);
1649 ty = _mm_mul_pd(fscal,dy20);
1650 tz = _mm_mul_pd(fscal,dz20);
1652 /* Update vectorial force */
1653 fix2 = _mm_add_pd(fix2,tx);
1654 fiy2 = _mm_add_pd(fiy2,ty);
1655 fiz2 = _mm_add_pd(fiz2,tz);
1657 fjx0 = _mm_add_pd(fjx0,tx);
1658 fjy0 = _mm_add_pd(fjy0,ty);
1659 fjz0 = _mm_add_pd(fjz0,tz);
1663 /**************************
1664 * CALCULATE INTERACTIONS *
1665 **************************/
1667 if (gmx_mm_any_lt(rsq21,rcutoff2))
1670 /* REACTION-FIELD ELECTROSTATICS */
1671 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
1673 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
1677 fscal = _mm_and_pd(fscal,cutoff_mask);
1679 /* Calculate temporary vectorial force */
1680 tx = _mm_mul_pd(fscal,dx21);
1681 ty = _mm_mul_pd(fscal,dy21);
1682 tz = _mm_mul_pd(fscal,dz21);
1684 /* Update vectorial force */
1685 fix2 = _mm_add_pd(fix2,tx);
1686 fiy2 = _mm_add_pd(fiy2,ty);
1687 fiz2 = _mm_add_pd(fiz2,tz);
1689 fjx1 = _mm_add_pd(fjx1,tx);
1690 fjy1 = _mm_add_pd(fjy1,ty);
1691 fjz1 = _mm_add_pd(fjz1,tz);
1695 /**************************
1696 * CALCULATE INTERACTIONS *
1697 **************************/
1699 if (gmx_mm_any_lt(rsq22,rcutoff2))
1702 /* REACTION-FIELD ELECTROSTATICS */
1703 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
1705 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1709 fscal = _mm_and_pd(fscal,cutoff_mask);
1711 /* Calculate temporary vectorial force */
1712 tx = _mm_mul_pd(fscal,dx22);
1713 ty = _mm_mul_pd(fscal,dy22);
1714 tz = _mm_mul_pd(fscal,dz22);
1716 /* Update vectorial force */
1717 fix2 = _mm_add_pd(fix2,tx);
1718 fiy2 = _mm_add_pd(fiy2,ty);
1719 fiz2 = _mm_add_pd(fiz2,tz);
1721 fjx2 = _mm_add_pd(fjx2,tx);
1722 fjy2 = _mm_add_pd(fjy2,ty);
1723 fjz2 = _mm_add_pd(fjz2,tz);
1727 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1729 /* Inner loop uses 297 flops */
1732 if(jidx<j_index_end)
1736 j_coord_offsetA = DIM*jnrA;
1738 /* load j atom coordinates */
1739 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1740 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1742 /* Calculate displacement vector */
1743 dx00 = _mm_sub_pd(ix0,jx0);
1744 dy00 = _mm_sub_pd(iy0,jy0);
1745 dz00 = _mm_sub_pd(iz0,jz0);
1746 dx01 = _mm_sub_pd(ix0,jx1);
1747 dy01 = _mm_sub_pd(iy0,jy1);
1748 dz01 = _mm_sub_pd(iz0,jz1);
1749 dx02 = _mm_sub_pd(ix0,jx2);
1750 dy02 = _mm_sub_pd(iy0,jy2);
1751 dz02 = _mm_sub_pd(iz0,jz2);
1752 dx10 = _mm_sub_pd(ix1,jx0);
1753 dy10 = _mm_sub_pd(iy1,jy0);
1754 dz10 = _mm_sub_pd(iz1,jz0);
1755 dx11 = _mm_sub_pd(ix1,jx1);
1756 dy11 = _mm_sub_pd(iy1,jy1);
1757 dz11 = _mm_sub_pd(iz1,jz1);
1758 dx12 = _mm_sub_pd(ix1,jx2);
1759 dy12 = _mm_sub_pd(iy1,jy2);
1760 dz12 = _mm_sub_pd(iz1,jz2);
1761 dx20 = _mm_sub_pd(ix2,jx0);
1762 dy20 = _mm_sub_pd(iy2,jy0);
1763 dz20 = _mm_sub_pd(iz2,jz0);
1764 dx21 = _mm_sub_pd(ix2,jx1);
1765 dy21 = _mm_sub_pd(iy2,jy1);
1766 dz21 = _mm_sub_pd(iz2,jz1);
1767 dx22 = _mm_sub_pd(ix2,jx2);
1768 dy22 = _mm_sub_pd(iy2,jy2);
1769 dz22 = _mm_sub_pd(iz2,jz2);
1771 /* Calculate squared distance and things based on it */
1772 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1773 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1774 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1775 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1776 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1777 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1778 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1779 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1780 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1782 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1783 rinv01 = gmx_mm_invsqrt_pd(rsq01);
1784 rinv02 = gmx_mm_invsqrt_pd(rsq02);
1785 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1786 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1787 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1788 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1789 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1790 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1792 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1793 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
1794 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
1795 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1796 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1797 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1798 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1799 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1800 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1802 fjx0 = _mm_setzero_pd();
1803 fjy0 = _mm_setzero_pd();
1804 fjz0 = _mm_setzero_pd();
1805 fjx1 = _mm_setzero_pd();
1806 fjy1 = _mm_setzero_pd();
1807 fjz1 = _mm_setzero_pd();
1808 fjx2 = _mm_setzero_pd();
1809 fjy2 = _mm_setzero_pd();
1810 fjz2 = _mm_setzero_pd();
1812 /**************************
1813 * CALCULATE INTERACTIONS *
1814 **************************/
1816 if (gmx_mm_any_lt(rsq00,rcutoff2))
1819 r00 = _mm_mul_pd(rsq00,rinv00);
1821 /* Calculate table index by multiplying r with table scale and truncate to integer */
1822 rt = _mm_mul_pd(r00,vftabscale);
1823 vfitab = _mm_cvttpd_epi32(rt);
1824 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1825 vfitab = _mm_slli_epi32(vfitab,3);
1827 /* REACTION-FIELD ELECTROSTATICS */
1828 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
1830 /* CUBIC SPLINE TABLE DISPERSION */
1831 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1832 F = _mm_setzero_pd();
1833 GMX_MM_TRANSPOSE2_PD(Y,F);
1834 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1835 H = _mm_setzero_pd();
1836 GMX_MM_TRANSPOSE2_PD(G,H);
1837 Heps = _mm_mul_pd(vfeps,H);
1838 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1839 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1840 fvdw6 = _mm_mul_pd(c6_00,FF);
1842 /* CUBIC SPLINE TABLE REPULSION */
1843 vfitab = _mm_add_epi32(vfitab,ifour);
1844 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1845 F = _mm_setzero_pd();
1846 GMX_MM_TRANSPOSE2_PD(Y,F);
1847 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1848 H = _mm_setzero_pd();
1849 GMX_MM_TRANSPOSE2_PD(G,H);
1850 Heps = _mm_mul_pd(vfeps,H);
1851 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1852 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1853 fvdw12 = _mm_mul_pd(c12_00,FF);
1854 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
1856 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1858 fscal = _mm_add_pd(felec,fvdw);
1860 fscal = _mm_and_pd(fscal,cutoff_mask);
1862 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1864 /* Calculate temporary vectorial force */
1865 tx = _mm_mul_pd(fscal,dx00);
1866 ty = _mm_mul_pd(fscal,dy00);
1867 tz = _mm_mul_pd(fscal,dz00);
1869 /* Update vectorial force */
1870 fix0 = _mm_add_pd(fix0,tx);
1871 fiy0 = _mm_add_pd(fiy0,ty);
1872 fiz0 = _mm_add_pd(fiz0,tz);
1874 fjx0 = _mm_add_pd(fjx0,tx);
1875 fjy0 = _mm_add_pd(fjy0,ty);
1876 fjz0 = _mm_add_pd(fjz0,tz);
1880 /**************************
1881 * CALCULATE INTERACTIONS *
1882 **************************/
1884 if (gmx_mm_any_lt(rsq01,rcutoff2))
1887 /* REACTION-FIELD ELECTROSTATICS */
1888 felec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
1890 cutoff_mask = _mm_cmplt_pd(rsq01,rcutoff2);
1894 fscal = _mm_and_pd(fscal,cutoff_mask);
1896 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1898 /* Calculate temporary vectorial force */
1899 tx = _mm_mul_pd(fscal,dx01);
1900 ty = _mm_mul_pd(fscal,dy01);
1901 tz = _mm_mul_pd(fscal,dz01);
1903 /* Update vectorial force */
1904 fix0 = _mm_add_pd(fix0,tx);
1905 fiy0 = _mm_add_pd(fiy0,ty);
1906 fiz0 = _mm_add_pd(fiz0,tz);
1908 fjx1 = _mm_add_pd(fjx1,tx);
1909 fjy1 = _mm_add_pd(fjy1,ty);
1910 fjz1 = _mm_add_pd(fjz1,tz);
1914 /**************************
1915 * CALCULATE INTERACTIONS *
1916 **************************/
1918 if (gmx_mm_any_lt(rsq02,rcutoff2))
1921 /* REACTION-FIELD ELECTROSTATICS */
1922 felec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
1924 cutoff_mask = _mm_cmplt_pd(rsq02,rcutoff2);
1928 fscal = _mm_and_pd(fscal,cutoff_mask);
1930 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1932 /* Calculate temporary vectorial force */
1933 tx = _mm_mul_pd(fscal,dx02);
1934 ty = _mm_mul_pd(fscal,dy02);
1935 tz = _mm_mul_pd(fscal,dz02);
1937 /* Update vectorial force */
1938 fix0 = _mm_add_pd(fix0,tx);
1939 fiy0 = _mm_add_pd(fiy0,ty);
1940 fiz0 = _mm_add_pd(fiz0,tz);
1942 fjx2 = _mm_add_pd(fjx2,tx);
1943 fjy2 = _mm_add_pd(fjy2,ty);
1944 fjz2 = _mm_add_pd(fjz2,tz);
1948 /**************************
1949 * CALCULATE INTERACTIONS *
1950 **************************/
1952 if (gmx_mm_any_lt(rsq10,rcutoff2))
1955 /* REACTION-FIELD ELECTROSTATICS */
1956 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
1958 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
1962 fscal = _mm_and_pd(fscal,cutoff_mask);
1964 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1966 /* Calculate temporary vectorial force */
1967 tx = _mm_mul_pd(fscal,dx10);
1968 ty = _mm_mul_pd(fscal,dy10);
1969 tz = _mm_mul_pd(fscal,dz10);
1971 /* Update vectorial force */
1972 fix1 = _mm_add_pd(fix1,tx);
1973 fiy1 = _mm_add_pd(fiy1,ty);
1974 fiz1 = _mm_add_pd(fiz1,tz);
1976 fjx0 = _mm_add_pd(fjx0,tx);
1977 fjy0 = _mm_add_pd(fjy0,ty);
1978 fjz0 = _mm_add_pd(fjz0,tz);
1982 /**************************
1983 * CALCULATE INTERACTIONS *
1984 **************************/
1986 if (gmx_mm_any_lt(rsq11,rcutoff2))
1989 /* REACTION-FIELD ELECTROSTATICS */
1990 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
1992 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
1996 fscal = _mm_and_pd(fscal,cutoff_mask);
1998 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2000 /* Calculate temporary vectorial force */
2001 tx = _mm_mul_pd(fscal,dx11);
2002 ty = _mm_mul_pd(fscal,dy11);
2003 tz = _mm_mul_pd(fscal,dz11);
2005 /* Update vectorial force */
2006 fix1 = _mm_add_pd(fix1,tx);
2007 fiy1 = _mm_add_pd(fiy1,ty);
2008 fiz1 = _mm_add_pd(fiz1,tz);
2010 fjx1 = _mm_add_pd(fjx1,tx);
2011 fjy1 = _mm_add_pd(fjy1,ty);
2012 fjz1 = _mm_add_pd(fjz1,tz);
2016 /**************************
2017 * CALCULATE INTERACTIONS *
2018 **************************/
2020 if (gmx_mm_any_lt(rsq12,rcutoff2))
2023 /* REACTION-FIELD ELECTROSTATICS */
2024 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
2026 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
2030 fscal = _mm_and_pd(fscal,cutoff_mask);
2032 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2034 /* Calculate temporary vectorial force */
2035 tx = _mm_mul_pd(fscal,dx12);
2036 ty = _mm_mul_pd(fscal,dy12);
2037 tz = _mm_mul_pd(fscal,dz12);
2039 /* Update vectorial force */
2040 fix1 = _mm_add_pd(fix1,tx);
2041 fiy1 = _mm_add_pd(fiy1,ty);
2042 fiz1 = _mm_add_pd(fiz1,tz);
2044 fjx2 = _mm_add_pd(fjx2,tx);
2045 fjy2 = _mm_add_pd(fjy2,ty);
2046 fjz2 = _mm_add_pd(fjz2,tz);
2050 /**************************
2051 * CALCULATE INTERACTIONS *
2052 **************************/
2054 if (gmx_mm_any_lt(rsq20,rcutoff2))
2057 /* REACTION-FIELD ELECTROSTATICS */
2058 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
2060 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
2064 fscal = _mm_and_pd(fscal,cutoff_mask);
2066 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2068 /* Calculate temporary vectorial force */
2069 tx = _mm_mul_pd(fscal,dx20);
2070 ty = _mm_mul_pd(fscal,dy20);
2071 tz = _mm_mul_pd(fscal,dz20);
2073 /* Update vectorial force */
2074 fix2 = _mm_add_pd(fix2,tx);
2075 fiy2 = _mm_add_pd(fiy2,ty);
2076 fiz2 = _mm_add_pd(fiz2,tz);
2078 fjx0 = _mm_add_pd(fjx0,tx);
2079 fjy0 = _mm_add_pd(fjy0,ty);
2080 fjz0 = _mm_add_pd(fjz0,tz);
2084 /**************************
2085 * CALCULATE INTERACTIONS *
2086 **************************/
2088 if (gmx_mm_any_lt(rsq21,rcutoff2))
2091 /* REACTION-FIELD ELECTROSTATICS */
2092 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
2094 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
2098 fscal = _mm_and_pd(fscal,cutoff_mask);
2100 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2102 /* Calculate temporary vectorial force */
2103 tx = _mm_mul_pd(fscal,dx21);
2104 ty = _mm_mul_pd(fscal,dy21);
2105 tz = _mm_mul_pd(fscal,dz21);
2107 /* Update vectorial force */
2108 fix2 = _mm_add_pd(fix2,tx);
2109 fiy2 = _mm_add_pd(fiy2,ty);
2110 fiz2 = _mm_add_pd(fiz2,tz);
2112 fjx1 = _mm_add_pd(fjx1,tx);
2113 fjy1 = _mm_add_pd(fjy1,ty);
2114 fjz1 = _mm_add_pd(fjz1,tz);
2118 /**************************
2119 * CALCULATE INTERACTIONS *
2120 **************************/
2122 if (gmx_mm_any_lt(rsq22,rcutoff2))
2125 /* REACTION-FIELD ELECTROSTATICS */
2126 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
2128 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
2132 fscal = _mm_and_pd(fscal,cutoff_mask);
2134 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2136 /* Calculate temporary vectorial force */
2137 tx = _mm_mul_pd(fscal,dx22);
2138 ty = _mm_mul_pd(fscal,dy22);
2139 tz = _mm_mul_pd(fscal,dz22);
2141 /* Update vectorial force */
2142 fix2 = _mm_add_pd(fix2,tx);
2143 fiy2 = _mm_add_pd(fiy2,ty);
2144 fiz2 = _mm_add_pd(fiz2,tz);
2146 fjx2 = _mm_add_pd(fjx2,tx);
2147 fjy2 = _mm_add_pd(fjy2,ty);
2148 fjz2 = _mm_add_pd(fjz2,tz);
2152 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2154 /* Inner loop uses 297 flops */
2157 /* End of innermost loop */
2159 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2160 f+i_coord_offset,fshift+i_shift_offset);
2162 /* Increment number of inner iterations */
2163 inneriter += j_index_end - j_index_start;
2165 /* Outer loop uses 18 flops */
2168 /* Increment number of outer iterations */
2171 /* Update outer/inner flops */
2173 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*297);