2 * Note: this file was generated by the Gromacs avx_128_fma_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_avx_128_fma_double.h"
34 #include "kernelutil_x86_avx_128_fma_double.h"
37 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomW4W4_VF_avx_128_fma_double
38 * Electrostatics interaction: Ewald
39 * VdW interaction: CubicSplineTable
40 * Geometry: Water4-Water4
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecEw_VdwCSTab_GeomW4W4_VF_avx_128_fma_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;
73 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
74 int vdwjidx0A,vdwjidx0B;
75 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
76 int vdwjidx1A,vdwjidx1B;
77 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
78 int vdwjidx2A,vdwjidx2B;
79 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
80 int vdwjidx3A,vdwjidx3B;
81 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
82 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
83 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
84 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
85 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
86 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
87 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
88 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
89 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
90 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
91 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
92 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
95 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
98 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
99 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
101 __m128i ifour = _mm_set1_epi32(4);
102 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
105 __m128d ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
107 __m128d dummy_mask,cutoff_mask;
108 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
109 __m128d one = _mm_set1_pd(1.0);
110 __m128d two = _mm_set1_pd(2.0);
116 jindex = nlist->jindex;
118 shiftidx = nlist->shift;
120 shiftvec = fr->shift_vec[0];
121 fshift = fr->fshift[0];
122 facel = _mm_set1_pd(fr->epsfac);
123 charge = mdatoms->chargeA;
124 nvdwtype = fr->ntype;
126 vdwtype = mdatoms->typeA;
128 vftab = kernel_data->table_vdw->data;
129 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
131 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
132 ewtab = fr->ic->tabq_coul_FDV0;
133 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
134 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
136 /* Setup water-specific parameters */
137 inr = nlist->iinr[0];
138 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
139 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
140 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
141 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
143 jq1 = _mm_set1_pd(charge[inr+1]);
144 jq2 = _mm_set1_pd(charge[inr+2]);
145 jq3 = _mm_set1_pd(charge[inr+3]);
146 vdwjidx0A = 2*vdwtype[inr+0];
147 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
148 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
149 qq11 = _mm_mul_pd(iq1,jq1);
150 qq12 = _mm_mul_pd(iq1,jq2);
151 qq13 = _mm_mul_pd(iq1,jq3);
152 qq21 = _mm_mul_pd(iq2,jq1);
153 qq22 = _mm_mul_pd(iq2,jq2);
154 qq23 = _mm_mul_pd(iq2,jq3);
155 qq31 = _mm_mul_pd(iq3,jq1);
156 qq32 = _mm_mul_pd(iq3,jq2);
157 qq33 = _mm_mul_pd(iq3,jq3);
159 /* Avoid stupid compiler warnings */
167 /* Start outer loop over neighborlists */
168 for(iidx=0; iidx<nri; iidx++)
170 /* Load shift vector for this list */
171 i_shift_offset = DIM*shiftidx[iidx];
173 /* Load limits for loop over neighbors */
174 j_index_start = jindex[iidx];
175 j_index_end = jindex[iidx+1];
177 /* Get outer coordinate index */
179 i_coord_offset = DIM*inr;
181 /* Load i particle coords and add shift vector */
182 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
183 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
185 fix0 = _mm_setzero_pd();
186 fiy0 = _mm_setzero_pd();
187 fiz0 = _mm_setzero_pd();
188 fix1 = _mm_setzero_pd();
189 fiy1 = _mm_setzero_pd();
190 fiz1 = _mm_setzero_pd();
191 fix2 = _mm_setzero_pd();
192 fiy2 = _mm_setzero_pd();
193 fiz2 = _mm_setzero_pd();
194 fix3 = _mm_setzero_pd();
195 fiy3 = _mm_setzero_pd();
196 fiz3 = _mm_setzero_pd();
198 /* Reset potential sums */
199 velecsum = _mm_setzero_pd();
200 vvdwsum = _mm_setzero_pd();
202 /* Start inner kernel loop */
203 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
206 /* Get j neighbor index, and coordinate index */
209 j_coord_offsetA = DIM*jnrA;
210 j_coord_offsetB = DIM*jnrB;
212 /* load j atom coordinates */
213 gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
214 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
215 &jy2,&jz2,&jx3,&jy3,&jz3);
217 /* Calculate displacement vector */
218 dx00 = _mm_sub_pd(ix0,jx0);
219 dy00 = _mm_sub_pd(iy0,jy0);
220 dz00 = _mm_sub_pd(iz0,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 dx13 = _mm_sub_pd(ix1,jx3);
228 dy13 = _mm_sub_pd(iy1,jy3);
229 dz13 = _mm_sub_pd(iz1,jz3);
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);
236 dx23 = _mm_sub_pd(ix2,jx3);
237 dy23 = _mm_sub_pd(iy2,jy3);
238 dz23 = _mm_sub_pd(iz2,jz3);
239 dx31 = _mm_sub_pd(ix3,jx1);
240 dy31 = _mm_sub_pd(iy3,jy1);
241 dz31 = _mm_sub_pd(iz3,jz1);
242 dx32 = _mm_sub_pd(ix3,jx2);
243 dy32 = _mm_sub_pd(iy3,jy2);
244 dz32 = _mm_sub_pd(iz3,jz2);
245 dx33 = _mm_sub_pd(ix3,jx3);
246 dy33 = _mm_sub_pd(iy3,jy3);
247 dz33 = _mm_sub_pd(iz3,jz3);
249 /* Calculate squared distance and things based on it */
250 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
251 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
252 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
253 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
254 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
255 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
256 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
257 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
258 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
259 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
261 rinv00 = gmx_mm_invsqrt_pd(rsq00);
262 rinv11 = gmx_mm_invsqrt_pd(rsq11);
263 rinv12 = gmx_mm_invsqrt_pd(rsq12);
264 rinv13 = gmx_mm_invsqrt_pd(rsq13);
265 rinv21 = gmx_mm_invsqrt_pd(rsq21);
266 rinv22 = gmx_mm_invsqrt_pd(rsq22);
267 rinv23 = gmx_mm_invsqrt_pd(rsq23);
268 rinv31 = gmx_mm_invsqrt_pd(rsq31);
269 rinv32 = gmx_mm_invsqrt_pd(rsq32);
270 rinv33 = gmx_mm_invsqrt_pd(rsq33);
272 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
273 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
274 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
275 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
276 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
277 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
278 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
279 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
280 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
282 fjx0 = _mm_setzero_pd();
283 fjy0 = _mm_setzero_pd();
284 fjz0 = _mm_setzero_pd();
285 fjx1 = _mm_setzero_pd();
286 fjy1 = _mm_setzero_pd();
287 fjz1 = _mm_setzero_pd();
288 fjx2 = _mm_setzero_pd();
289 fjy2 = _mm_setzero_pd();
290 fjz2 = _mm_setzero_pd();
291 fjx3 = _mm_setzero_pd();
292 fjy3 = _mm_setzero_pd();
293 fjz3 = _mm_setzero_pd();
295 /**************************
296 * CALCULATE INTERACTIONS *
297 **************************/
299 r00 = _mm_mul_pd(rsq00,rinv00);
301 /* Calculate table index by multiplying r with table scale and truncate to integer */
302 rt = _mm_mul_pd(r00,vftabscale);
303 vfitab = _mm_cvttpd_epi32(rt);
305 vfeps = _mm_frcz_pd(rt);
307 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
309 twovfeps = _mm_add_pd(vfeps,vfeps);
310 vfitab = _mm_slli_epi32(vfitab,3);
312 /* CUBIC SPLINE TABLE DISPERSION */
313 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
314 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
315 GMX_MM_TRANSPOSE2_PD(Y,F);
316 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
317 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
318 GMX_MM_TRANSPOSE2_PD(G,H);
319 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
320 VV = _mm_macc_pd(vfeps,Fp,Y);
321 vvdw6 = _mm_mul_pd(c6_00,VV);
322 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
323 fvdw6 = _mm_mul_pd(c6_00,FF);
325 /* CUBIC SPLINE TABLE REPULSION */
326 vfitab = _mm_add_epi32(vfitab,ifour);
327 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
328 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
329 GMX_MM_TRANSPOSE2_PD(Y,F);
330 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
331 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
332 GMX_MM_TRANSPOSE2_PD(G,H);
333 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
334 VV = _mm_macc_pd(vfeps,Fp,Y);
335 vvdw12 = _mm_mul_pd(c12_00,VV);
336 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
337 fvdw12 = _mm_mul_pd(c12_00,FF);
338 vvdw = _mm_add_pd(vvdw12,vvdw6);
339 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
341 /* Update potential sum for this i atom from the interaction with this j atom. */
342 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
346 /* Update vectorial force */
347 fix0 = _mm_macc_pd(dx00,fscal,fix0);
348 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
349 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
351 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
352 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
353 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
355 /**************************
356 * CALCULATE INTERACTIONS *
357 **************************/
359 r11 = _mm_mul_pd(rsq11,rinv11);
361 /* EWALD ELECTROSTATICS */
363 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
364 ewrt = _mm_mul_pd(r11,ewtabscale);
365 ewitab = _mm_cvttpd_epi32(ewrt);
367 eweps = _mm_frcz_pd(ewrt);
369 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
371 twoeweps = _mm_add_pd(eweps,eweps);
372 ewitab = _mm_slli_epi32(ewitab,2);
373 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
374 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
375 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
376 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
377 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
378 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
379 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
380 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
381 velec = _mm_mul_pd(qq11,_mm_sub_pd(rinv11,velec));
382 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
384 /* Update potential sum for this i atom from the interaction with this j atom. */
385 velecsum = _mm_add_pd(velecsum,velec);
389 /* Update vectorial force */
390 fix1 = _mm_macc_pd(dx11,fscal,fix1);
391 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
392 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
394 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
395 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
396 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
398 /**************************
399 * CALCULATE INTERACTIONS *
400 **************************/
402 r12 = _mm_mul_pd(rsq12,rinv12);
404 /* EWALD ELECTROSTATICS */
406 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
407 ewrt = _mm_mul_pd(r12,ewtabscale);
408 ewitab = _mm_cvttpd_epi32(ewrt);
410 eweps = _mm_frcz_pd(ewrt);
412 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
414 twoeweps = _mm_add_pd(eweps,eweps);
415 ewitab = _mm_slli_epi32(ewitab,2);
416 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
417 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
418 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
419 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
420 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
421 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
422 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
423 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
424 velec = _mm_mul_pd(qq12,_mm_sub_pd(rinv12,velec));
425 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
427 /* Update potential sum for this i atom from the interaction with this j atom. */
428 velecsum = _mm_add_pd(velecsum,velec);
432 /* Update vectorial force */
433 fix1 = _mm_macc_pd(dx12,fscal,fix1);
434 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
435 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
437 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
438 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
439 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
441 /**************************
442 * CALCULATE INTERACTIONS *
443 **************************/
445 r13 = _mm_mul_pd(rsq13,rinv13);
447 /* EWALD ELECTROSTATICS */
449 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
450 ewrt = _mm_mul_pd(r13,ewtabscale);
451 ewitab = _mm_cvttpd_epi32(ewrt);
453 eweps = _mm_frcz_pd(ewrt);
455 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
457 twoeweps = _mm_add_pd(eweps,eweps);
458 ewitab = _mm_slli_epi32(ewitab,2);
459 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
460 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
461 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
462 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
463 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
464 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
465 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
466 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
467 velec = _mm_mul_pd(qq13,_mm_sub_pd(rinv13,velec));
468 felec = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
470 /* Update potential sum for this i atom from the interaction with this j atom. */
471 velecsum = _mm_add_pd(velecsum,velec);
475 /* Update vectorial force */
476 fix1 = _mm_macc_pd(dx13,fscal,fix1);
477 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
478 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
480 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
481 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
482 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
484 /**************************
485 * CALCULATE INTERACTIONS *
486 **************************/
488 r21 = _mm_mul_pd(rsq21,rinv21);
490 /* EWALD ELECTROSTATICS */
492 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
493 ewrt = _mm_mul_pd(r21,ewtabscale);
494 ewitab = _mm_cvttpd_epi32(ewrt);
496 eweps = _mm_frcz_pd(ewrt);
498 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
500 twoeweps = _mm_add_pd(eweps,eweps);
501 ewitab = _mm_slli_epi32(ewitab,2);
502 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
503 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
504 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
505 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
506 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
507 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
508 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
509 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
510 velec = _mm_mul_pd(qq21,_mm_sub_pd(rinv21,velec));
511 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
513 /* Update potential sum for this i atom from the interaction with this j atom. */
514 velecsum = _mm_add_pd(velecsum,velec);
518 /* Update vectorial force */
519 fix2 = _mm_macc_pd(dx21,fscal,fix2);
520 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
521 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
523 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
524 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
525 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
527 /**************************
528 * CALCULATE INTERACTIONS *
529 **************************/
531 r22 = _mm_mul_pd(rsq22,rinv22);
533 /* EWALD ELECTROSTATICS */
535 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
536 ewrt = _mm_mul_pd(r22,ewtabscale);
537 ewitab = _mm_cvttpd_epi32(ewrt);
539 eweps = _mm_frcz_pd(ewrt);
541 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
543 twoeweps = _mm_add_pd(eweps,eweps);
544 ewitab = _mm_slli_epi32(ewitab,2);
545 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
546 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
547 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
548 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
549 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
550 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
551 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
552 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
553 velec = _mm_mul_pd(qq22,_mm_sub_pd(rinv22,velec));
554 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
556 /* Update potential sum for this i atom from the interaction with this j atom. */
557 velecsum = _mm_add_pd(velecsum,velec);
561 /* Update vectorial force */
562 fix2 = _mm_macc_pd(dx22,fscal,fix2);
563 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
564 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
566 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
567 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
568 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
570 /**************************
571 * CALCULATE INTERACTIONS *
572 **************************/
574 r23 = _mm_mul_pd(rsq23,rinv23);
576 /* EWALD ELECTROSTATICS */
578 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
579 ewrt = _mm_mul_pd(r23,ewtabscale);
580 ewitab = _mm_cvttpd_epi32(ewrt);
582 eweps = _mm_frcz_pd(ewrt);
584 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
586 twoeweps = _mm_add_pd(eweps,eweps);
587 ewitab = _mm_slli_epi32(ewitab,2);
588 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
589 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
590 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
591 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
592 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
593 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
594 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
595 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
596 velec = _mm_mul_pd(qq23,_mm_sub_pd(rinv23,velec));
597 felec = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
599 /* Update potential sum for this i atom from the interaction with this j atom. */
600 velecsum = _mm_add_pd(velecsum,velec);
604 /* Update vectorial force */
605 fix2 = _mm_macc_pd(dx23,fscal,fix2);
606 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
607 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
609 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
610 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
611 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
613 /**************************
614 * CALCULATE INTERACTIONS *
615 **************************/
617 r31 = _mm_mul_pd(rsq31,rinv31);
619 /* EWALD ELECTROSTATICS */
621 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
622 ewrt = _mm_mul_pd(r31,ewtabscale);
623 ewitab = _mm_cvttpd_epi32(ewrt);
625 eweps = _mm_frcz_pd(ewrt);
627 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
629 twoeweps = _mm_add_pd(eweps,eweps);
630 ewitab = _mm_slli_epi32(ewitab,2);
631 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
632 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
633 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
634 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
635 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
636 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
637 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
638 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
639 velec = _mm_mul_pd(qq31,_mm_sub_pd(rinv31,velec));
640 felec = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
642 /* Update potential sum for this i atom from the interaction with this j atom. */
643 velecsum = _mm_add_pd(velecsum,velec);
647 /* Update vectorial force */
648 fix3 = _mm_macc_pd(dx31,fscal,fix3);
649 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
650 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
652 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
653 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
654 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
656 /**************************
657 * CALCULATE INTERACTIONS *
658 **************************/
660 r32 = _mm_mul_pd(rsq32,rinv32);
662 /* EWALD ELECTROSTATICS */
664 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
665 ewrt = _mm_mul_pd(r32,ewtabscale);
666 ewitab = _mm_cvttpd_epi32(ewrt);
668 eweps = _mm_frcz_pd(ewrt);
670 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
672 twoeweps = _mm_add_pd(eweps,eweps);
673 ewitab = _mm_slli_epi32(ewitab,2);
674 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
675 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
676 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
677 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
678 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
679 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
680 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
681 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
682 velec = _mm_mul_pd(qq32,_mm_sub_pd(rinv32,velec));
683 felec = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
685 /* Update potential sum for this i atom from the interaction with this j atom. */
686 velecsum = _mm_add_pd(velecsum,velec);
690 /* Update vectorial force */
691 fix3 = _mm_macc_pd(dx32,fscal,fix3);
692 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
693 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
695 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
696 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
697 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
699 /**************************
700 * CALCULATE INTERACTIONS *
701 **************************/
703 r33 = _mm_mul_pd(rsq33,rinv33);
705 /* EWALD ELECTROSTATICS */
707 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
708 ewrt = _mm_mul_pd(r33,ewtabscale);
709 ewitab = _mm_cvttpd_epi32(ewrt);
711 eweps = _mm_frcz_pd(ewrt);
713 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
715 twoeweps = _mm_add_pd(eweps,eweps);
716 ewitab = _mm_slli_epi32(ewitab,2);
717 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
718 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
719 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
720 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
721 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
722 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
723 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
724 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
725 velec = _mm_mul_pd(qq33,_mm_sub_pd(rinv33,velec));
726 felec = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
728 /* Update potential sum for this i atom from the interaction with this j atom. */
729 velecsum = _mm_add_pd(velecsum,velec);
733 /* Update vectorial force */
734 fix3 = _mm_macc_pd(dx33,fscal,fix3);
735 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
736 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
738 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
739 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
740 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
742 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);
744 /* Inner loop uses 458 flops */
751 j_coord_offsetA = DIM*jnrA;
753 /* load j atom coordinates */
754 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
755 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
756 &jy2,&jz2,&jx3,&jy3,&jz3);
758 /* Calculate displacement vector */
759 dx00 = _mm_sub_pd(ix0,jx0);
760 dy00 = _mm_sub_pd(iy0,jy0);
761 dz00 = _mm_sub_pd(iz0,jz0);
762 dx11 = _mm_sub_pd(ix1,jx1);
763 dy11 = _mm_sub_pd(iy1,jy1);
764 dz11 = _mm_sub_pd(iz1,jz1);
765 dx12 = _mm_sub_pd(ix1,jx2);
766 dy12 = _mm_sub_pd(iy1,jy2);
767 dz12 = _mm_sub_pd(iz1,jz2);
768 dx13 = _mm_sub_pd(ix1,jx3);
769 dy13 = _mm_sub_pd(iy1,jy3);
770 dz13 = _mm_sub_pd(iz1,jz3);
771 dx21 = _mm_sub_pd(ix2,jx1);
772 dy21 = _mm_sub_pd(iy2,jy1);
773 dz21 = _mm_sub_pd(iz2,jz1);
774 dx22 = _mm_sub_pd(ix2,jx2);
775 dy22 = _mm_sub_pd(iy2,jy2);
776 dz22 = _mm_sub_pd(iz2,jz2);
777 dx23 = _mm_sub_pd(ix2,jx3);
778 dy23 = _mm_sub_pd(iy2,jy3);
779 dz23 = _mm_sub_pd(iz2,jz3);
780 dx31 = _mm_sub_pd(ix3,jx1);
781 dy31 = _mm_sub_pd(iy3,jy1);
782 dz31 = _mm_sub_pd(iz3,jz1);
783 dx32 = _mm_sub_pd(ix3,jx2);
784 dy32 = _mm_sub_pd(iy3,jy2);
785 dz32 = _mm_sub_pd(iz3,jz2);
786 dx33 = _mm_sub_pd(ix3,jx3);
787 dy33 = _mm_sub_pd(iy3,jy3);
788 dz33 = _mm_sub_pd(iz3,jz3);
790 /* Calculate squared distance and things based on it */
791 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
792 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
793 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
794 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
795 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
796 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
797 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
798 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
799 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
800 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
802 rinv00 = gmx_mm_invsqrt_pd(rsq00);
803 rinv11 = gmx_mm_invsqrt_pd(rsq11);
804 rinv12 = gmx_mm_invsqrt_pd(rsq12);
805 rinv13 = gmx_mm_invsqrt_pd(rsq13);
806 rinv21 = gmx_mm_invsqrt_pd(rsq21);
807 rinv22 = gmx_mm_invsqrt_pd(rsq22);
808 rinv23 = gmx_mm_invsqrt_pd(rsq23);
809 rinv31 = gmx_mm_invsqrt_pd(rsq31);
810 rinv32 = gmx_mm_invsqrt_pd(rsq32);
811 rinv33 = gmx_mm_invsqrt_pd(rsq33);
813 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
814 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
815 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
816 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
817 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
818 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
819 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
820 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
821 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
823 fjx0 = _mm_setzero_pd();
824 fjy0 = _mm_setzero_pd();
825 fjz0 = _mm_setzero_pd();
826 fjx1 = _mm_setzero_pd();
827 fjy1 = _mm_setzero_pd();
828 fjz1 = _mm_setzero_pd();
829 fjx2 = _mm_setzero_pd();
830 fjy2 = _mm_setzero_pd();
831 fjz2 = _mm_setzero_pd();
832 fjx3 = _mm_setzero_pd();
833 fjy3 = _mm_setzero_pd();
834 fjz3 = _mm_setzero_pd();
836 /**************************
837 * CALCULATE INTERACTIONS *
838 **************************/
840 r00 = _mm_mul_pd(rsq00,rinv00);
842 /* Calculate table index by multiplying r with table scale and truncate to integer */
843 rt = _mm_mul_pd(r00,vftabscale);
844 vfitab = _mm_cvttpd_epi32(rt);
846 vfeps = _mm_frcz_pd(rt);
848 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
850 twovfeps = _mm_add_pd(vfeps,vfeps);
851 vfitab = _mm_slli_epi32(vfitab,3);
853 /* CUBIC SPLINE TABLE DISPERSION */
854 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
855 F = _mm_setzero_pd();
856 GMX_MM_TRANSPOSE2_PD(Y,F);
857 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
858 H = _mm_setzero_pd();
859 GMX_MM_TRANSPOSE2_PD(G,H);
860 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
861 VV = _mm_macc_pd(vfeps,Fp,Y);
862 vvdw6 = _mm_mul_pd(c6_00,VV);
863 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
864 fvdw6 = _mm_mul_pd(c6_00,FF);
866 /* CUBIC SPLINE TABLE REPULSION */
867 vfitab = _mm_add_epi32(vfitab,ifour);
868 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
869 F = _mm_setzero_pd();
870 GMX_MM_TRANSPOSE2_PD(Y,F);
871 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
872 H = _mm_setzero_pd();
873 GMX_MM_TRANSPOSE2_PD(G,H);
874 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
875 VV = _mm_macc_pd(vfeps,Fp,Y);
876 vvdw12 = _mm_mul_pd(c12_00,VV);
877 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
878 fvdw12 = _mm_mul_pd(c12_00,FF);
879 vvdw = _mm_add_pd(vvdw12,vvdw6);
880 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
882 /* Update potential sum for this i atom from the interaction with this j atom. */
883 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
884 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
888 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
890 /* Update vectorial force */
891 fix0 = _mm_macc_pd(dx00,fscal,fix0);
892 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
893 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
895 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
896 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
897 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
899 /**************************
900 * CALCULATE INTERACTIONS *
901 **************************/
903 r11 = _mm_mul_pd(rsq11,rinv11);
905 /* EWALD ELECTROSTATICS */
907 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
908 ewrt = _mm_mul_pd(r11,ewtabscale);
909 ewitab = _mm_cvttpd_epi32(ewrt);
911 eweps = _mm_frcz_pd(ewrt);
913 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
915 twoeweps = _mm_add_pd(eweps,eweps);
916 ewitab = _mm_slli_epi32(ewitab,2);
917 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
918 ewtabD = _mm_setzero_pd();
919 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
920 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
921 ewtabFn = _mm_setzero_pd();
922 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
923 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
924 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
925 velec = _mm_mul_pd(qq11,_mm_sub_pd(rinv11,velec));
926 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
928 /* Update potential sum for this i atom from the interaction with this j atom. */
929 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
930 velecsum = _mm_add_pd(velecsum,velec);
934 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
936 /* Update vectorial force */
937 fix1 = _mm_macc_pd(dx11,fscal,fix1);
938 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
939 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
941 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
942 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
943 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
945 /**************************
946 * CALCULATE INTERACTIONS *
947 **************************/
949 r12 = _mm_mul_pd(rsq12,rinv12);
951 /* EWALD ELECTROSTATICS */
953 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
954 ewrt = _mm_mul_pd(r12,ewtabscale);
955 ewitab = _mm_cvttpd_epi32(ewrt);
957 eweps = _mm_frcz_pd(ewrt);
959 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
961 twoeweps = _mm_add_pd(eweps,eweps);
962 ewitab = _mm_slli_epi32(ewitab,2);
963 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
964 ewtabD = _mm_setzero_pd();
965 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
966 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
967 ewtabFn = _mm_setzero_pd();
968 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
969 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
970 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
971 velec = _mm_mul_pd(qq12,_mm_sub_pd(rinv12,velec));
972 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
974 /* Update potential sum for this i atom from the interaction with this j atom. */
975 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
976 velecsum = _mm_add_pd(velecsum,velec);
980 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
982 /* Update vectorial force */
983 fix1 = _mm_macc_pd(dx12,fscal,fix1);
984 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
985 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
987 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
988 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
989 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
991 /**************************
992 * CALCULATE INTERACTIONS *
993 **************************/
995 r13 = _mm_mul_pd(rsq13,rinv13);
997 /* EWALD ELECTROSTATICS */
999 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1000 ewrt = _mm_mul_pd(r13,ewtabscale);
1001 ewitab = _mm_cvttpd_epi32(ewrt);
1003 eweps = _mm_frcz_pd(ewrt);
1005 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1007 twoeweps = _mm_add_pd(eweps,eweps);
1008 ewitab = _mm_slli_epi32(ewitab,2);
1009 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1010 ewtabD = _mm_setzero_pd();
1011 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1012 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
1013 ewtabFn = _mm_setzero_pd();
1014 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1015 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
1016 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
1017 velec = _mm_mul_pd(qq13,_mm_sub_pd(rinv13,velec));
1018 felec = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
1020 /* Update potential sum for this i atom from the interaction with this j atom. */
1021 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1022 velecsum = _mm_add_pd(velecsum,velec);
1026 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1028 /* Update vectorial force */
1029 fix1 = _mm_macc_pd(dx13,fscal,fix1);
1030 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
1031 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
1033 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
1034 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
1035 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
1037 /**************************
1038 * CALCULATE INTERACTIONS *
1039 **************************/
1041 r21 = _mm_mul_pd(rsq21,rinv21);
1043 /* EWALD ELECTROSTATICS */
1045 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1046 ewrt = _mm_mul_pd(r21,ewtabscale);
1047 ewitab = _mm_cvttpd_epi32(ewrt);
1049 eweps = _mm_frcz_pd(ewrt);
1051 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1053 twoeweps = _mm_add_pd(eweps,eweps);
1054 ewitab = _mm_slli_epi32(ewitab,2);
1055 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1056 ewtabD = _mm_setzero_pd();
1057 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1058 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
1059 ewtabFn = _mm_setzero_pd();
1060 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1061 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
1062 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
1063 velec = _mm_mul_pd(qq21,_mm_sub_pd(rinv21,velec));
1064 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
1066 /* Update potential sum for this i atom from the interaction with this j atom. */
1067 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1068 velecsum = _mm_add_pd(velecsum,velec);
1072 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1074 /* Update vectorial force */
1075 fix2 = _mm_macc_pd(dx21,fscal,fix2);
1076 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
1077 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
1079 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
1080 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
1081 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
1083 /**************************
1084 * CALCULATE INTERACTIONS *
1085 **************************/
1087 r22 = _mm_mul_pd(rsq22,rinv22);
1089 /* EWALD ELECTROSTATICS */
1091 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1092 ewrt = _mm_mul_pd(r22,ewtabscale);
1093 ewitab = _mm_cvttpd_epi32(ewrt);
1095 eweps = _mm_frcz_pd(ewrt);
1097 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1099 twoeweps = _mm_add_pd(eweps,eweps);
1100 ewitab = _mm_slli_epi32(ewitab,2);
1101 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1102 ewtabD = _mm_setzero_pd();
1103 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1104 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
1105 ewtabFn = _mm_setzero_pd();
1106 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1107 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
1108 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
1109 velec = _mm_mul_pd(qq22,_mm_sub_pd(rinv22,velec));
1110 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
1112 /* Update potential sum for this i atom from the interaction with this j atom. */
1113 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1114 velecsum = _mm_add_pd(velecsum,velec);
1118 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1120 /* Update vectorial force */
1121 fix2 = _mm_macc_pd(dx22,fscal,fix2);
1122 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
1123 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
1125 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
1126 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
1127 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
1129 /**************************
1130 * CALCULATE INTERACTIONS *
1131 **************************/
1133 r23 = _mm_mul_pd(rsq23,rinv23);
1135 /* EWALD ELECTROSTATICS */
1137 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1138 ewrt = _mm_mul_pd(r23,ewtabscale);
1139 ewitab = _mm_cvttpd_epi32(ewrt);
1141 eweps = _mm_frcz_pd(ewrt);
1143 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1145 twoeweps = _mm_add_pd(eweps,eweps);
1146 ewitab = _mm_slli_epi32(ewitab,2);
1147 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1148 ewtabD = _mm_setzero_pd();
1149 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1150 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
1151 ewtabFn = _mm_setzero_pd();
1152 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1153 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
1154 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
1155 velec = _mm_mul_pd(qq23,_mm_sub_pd(rinv23,velec));
1156 felec = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
1158 /* Update potential sum for this i atom from the interaction with this j atom. */
1159 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1160 velecsum = _mm_add_pd(velecsum,velec);
1164 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1166 /* Update vectorial force */
1167 fix2 = _mm_macc_pd(dx23,fscal,fix2);
1168 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
1169 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
1171 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
1172 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
1173 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
1175 /**************************
1176 * CALCULATE INTERACTIONS *
1177 **************************/
1179 r31 = _mm_mul_pd(rsq31,rinv31);
1181 /* EWALD ELECTROSTATICS */
1183 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1184 ewrt = _mm_mul_pd(r31,ewtabscale);
1185 ewitab = _mm_cvttpd_epi32(ewrt);
1187 eweps = _mm_frcz_pd(ewrt);
1189 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1191 twoeweps = _mm_add_pd(eweps,eweps);
1192 ewitab = _mm_slli_epi32(ewitab,2);
1193 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1194 ewtabD = _mm_setzero_pd();
1195 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1196 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
1197 ewtabFn = _mm_setzero_pd();
1198 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1199 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
1200 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
1201 velec = _mm_mul_pd(qq31,_mm_sub_pd(rinv31,velec));
1202 felec = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
1204 /* Update potential sum for this i atom from the interaction with this j atom. */
1205 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1206 velecsum = _mm_add_pd(velecsum,velec);
1210 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1212 /* Update vectorial force */
1213 fix3 = _mm_macc_pd(dx31,fscal,fix3);
1214 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
1215 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
1217 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
1218 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
1219 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
1221 /**************************
1222 * CALCULATE INTERACTIONS *
1223 **************************/
1225 r32 = _mm_mul_pd(rsq32,rinv32);
1227 /* EWALD ELECTROSTATICS */
1229 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1230 ewrt = _mm_mul_pd(r32,ewtabscale);
1231 ewitab = _mm_cvttpd_epi32(ewrt);
1233 eweps = _mm_frcz_pd(ewrt);
1235 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1237 twoeweps = _mm_add_pd(eweps,eweps);
1238 ewitab = _mm_slli_epi32(ewitab,2);
1239 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1240 ewtabD = _mm_setzero_pd();
1241 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1242 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
1243 ewtabFn = _mm_setzero_pd();
1244 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1245 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
1246 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
1247 velec = _mm_mul_pd(qq32,_mm_sub_pd(rinv32,velec));
1248 felec = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
1250 /* Update potential sum for this i atom from the interaction with this j atom. */
1251 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1252 velecsum = _mm_add_pd(velecsum,velec);
1256 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1258 /* Update vectorial force */
1259 fix3 = _mm_macc_pd(dx32,fscal,fix3);
1260 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
1261 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
1263 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
1264 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
1265 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
1267 /**************************
1268 * CALCULATE INTERACTIONS *
1269 **************************/
1271 r33 = _mm_mul_pd(rsq33,rinv33);
1273 /* EWALD ELECTROSTATICS */
1275 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1276 ewrt = _mm_mul_pd(r33,ewtabscale);
1277 ewitab = _mm_cvttpd_epi32(ewrt);
1279 eweps = _mm_frcz_pd(ewrt);
1281 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1283 twoeweps = _mm_add_pd(eweps,eweps);
1284 ewitab = _mm_slli_epi32(ewitab,2);
1285 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1286 ewtabD = _mm_setzero_pd();
1287 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1288 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
1289 ewtabFn = _mm_setzero_pd();
1290 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1291 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
1292 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
1293 velec = _mm_mul_pd(qq33,_mm_sub_pd(rinv33,velec));
1294 felec = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
1296 /* Update potential sum for this i atom from the interaction with this j atom. */
1297 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1298 velecsum = _mm_add_pd(velecsum,velec);
1302 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1304 /* Update vectorial force */
1305 fix3 = _mm_macc_pd(dx33,fscal,fix3);
1306 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
1307 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
1309 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
1310 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
1311 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
1313 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1315 /* Inner loop uses 458 flops */
1318 /* End of innermost loop */
1320 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1321 f+i_coord_offset,fshift+i_shift_offset);
1324 /* Update potential energies */
1325 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1326 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1328 /* Increment number of inner iterations */
1329 inneriter += j_index_end - j_index_start;
1331 /* Outer loop uses 26 flops */
1334 /* Increment number of outer iterations */
1337 /* Update outer/inner flops */
1339 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*458);
1342 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomW4W4_F_avx_128_fma_double
1343 * Electrostatics interaction: Ewald
1344 * VdW interaction: CubicSplineTable
1345 * Geometry: Water4-Water4
1346 * Calculate force/pot: Force
1349 nb_kernel_ElecEw_VdwCSTab_GeomW4W4_F_avx_128_fma_double
1350 (t_nblist * gmx_restrict nlist,
1351 rvec * gmx_restrict xx,
1352 rvec * gmx_restrict ff,
1353 t_forcerec * gmx_restrict fr,
1354 t_mdatoms * gmx_restrict mdatoms,
1355 nb_kernel_data_t * gmx_restrict kernel_data,
1356 t_nrnb * gmx_restrict nrnb)
1358 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1359 * just 0 for non-waters.
1360 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1361 * jnr indices corresponding to data put in the four positions in the SIMD register.
1363 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1364 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1366 int j_coord_offsetA,j_coord_offsetB;
1367 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1368 real rcutoff_scalar;
1369 real *shiftvec,*fshift,*x,*f;
1370 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1372 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1374 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1376 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1378 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1379 int vdwjidx0A,vdwjidx0B;
1380 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1381 int vdwjidx1A,vdwjidx1B;
1382 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1383 int vdwjidx2A,vdwjidx2B;
1384 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1385 int vdwjidx3A,vdwjidx3B;
1386 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1387 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1388 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1389 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1390 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1391 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1392 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1393 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1394 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1395 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1396 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1397 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
1400 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1403 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
1404 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
1406 __m128i ifour = _mm_set1_epi32(4);
1407 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
1410 __m128d ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1412 __m128d dummy_mask,cutoff_mask;
1413 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1414 __m128d one = _mm_set1_pd(1.0);
1415 __m128d two = _mm_set1_pd(2.0);
1421 jindex = nlist->jindex;
1423 shiftidx = nlist->shift;
1425 shiftvec = fr->shift_vec[0];
1426 fshift = fr->fshift[0];
1427 facel = _mm_set1_pd(fr->epsfac);
1428 charge = mdatoms->chargeA;
1429 nvdwtype = fr->ntype;
1430 vdwparam = fr->nbfp;
1431 vdwtype = mdatoms->typeA;
1433 vftab = kernel_data->table_vdw->data;
1434 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
1436 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
1437 ewtab = fr->ic->tabq_coul_F;
1438 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
1439 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
1441 /* Setup water-specific parameters */
1442 inr = nlist->iinr[0];
1443 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1444 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1445 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
1446 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1448 jq1 = _mm_set1_pd(charge[inr+1]);
1449 jq2 = _mm_set1_pd(charge[inr+2]);
1450 jq3 = _mm_set1_pd(charge[inr+3]);
1451 vdwjidx0A = 2*vdwtype[inr+0];
1452 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1453 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1454 qq11 = _mm_mul_pd(iq1,jq1);
1455 qq12 = _mm_mul_pd(iq1,jq2);
1456 qq13 = _mm_mul_pd(iq1,jq3);
1457 qq21 = _mm_mul_pd(iq2,jq1);
1458 qq22 = _mm_mul_pd(iq2,jq2);
1459 qq23 = _mm_mul_pd(iq2,jq3);
1460 qq31 = _mm_mul_pd(iq3,jq1);
1461 qq32 = _mm_mul_pd(iq3,jq2);
1462 qq33 = _mm_mul_pd(iq3,jq3);
1464 /* Avoid stupid compiler warnings */
1466 j_coord_offsetA = 0;
1467 j_coord_offsetB = 0;
1472 /* Start outer loop over neighborlists */
1473 for(iidx=0; iidx<nri; iidx++)
1475 /* Load shift vector for this list */
1476 i_shift_offset = DIM*shiftidx[iidx];
1478 /* Load limits for loop over neighbors */
1479 j_index_start = jindex[iidx];
1480 j_index_end = jindex[iidx+1];
1482 /* Get outer coordinate index */
1484 i_coord_offset = DIM*inr;
1486 /* Load i particle coords and add shift vector */
1487 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1488 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1490 fix0 = _mm_setzero_pd();
1491 fiy0 = _mm_setzero_pd();
1492 fiz0 = _mm_setzero_pd();
1493 fix1 = _mm_setzero_pd();
1494 fiy1 = _mm_setzero_pd();
1495 fiz1 = _mm_setzero_pd();
1496 fix2 = _mm_setzero_pd();
1497 fiy2 = _mm_setzero_pd();
1498 fiz2 = _mm_setzero_pd();
1499 fix3 = _mm_setzero_pd();
1500 fiy3 = _mm_setzero_pd();
1501 fiz3 = _mm_setzero_pd();
1503 /* Start inner kernel loop */
1504 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1507 /* Get j neighbor index, and coordinate index */
1509 jnrB = jjnr[jidx+1];
1510 j_coord_offsetA = DIM*jnrA;
1511 j_coord_offsetB = DIM*jnrB;
1513 /* load j atom coordinates */
1514 gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1515 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1516 &jy2,&jz2,&jx3,&jy3,&jz3);
1518 /* Calculate displacement vector */
1519 dx00 = _mm_sub_pd(ix0,jx0);
1520 dy00 = _mm_sub_pd(iy0,jy0);
1521 dz00 = _mm_sub_pd(iz0,jz0);
1522 dx11 = _mm_sub_pd(ix1,jx1);
1523 dy11 = _mm_sub_pd(iy1,jy1);
1524 dz11 = _mm_sub_pd(iz1,jz1);
1525 dx12 = _mm_sub_pd(ix1,jx2);
1526 dy12 = _mm_sub_pd(iy1,jy2);
1527 dz12 = _mm_sub_pd(iz1,jz2);
1528 dx13 = _mm_sub_pd(ix1,jx3);
1529 dy13 = _mm_sub_pd(iy1,jy3);
1530 dz13 = _mm_sub_pd(iz1,jz3);
1531 dx21 = _mm_sub_pd(ix2,jx1);
1532 dy21 = _mm_sub_pd(iy2,jy1);
1533 dz21 = _mm_sub_pd(iz2,jz1);
1534 dx22 = _mm_sub_pd(ix2,jx2);
1535 dy22 = _mm_sub_pd(iy2,jy2);
1536 dz22 = _mm_sub_pd(iz2,jz2);
1537 dx23 = _mm_sub_pd(ix2,jx3);
1538 dy23 = _mm_sub_pd(iy2,jy3);
1539 dz23 = _mm_sub_pd(iz2,jz3);
1540 dx31 = _mm_sub_pd(ix3,jx1);
1541 dy31 = _mm_sub_pd(iy3,jy1);
1542 dz31 = _mm_sub_pd(iz3,jz1);
1543 dx32 = _mm_sub_pd(ix3,jx2);
1544 dy32 = _mm_sub_pd(iy3,jy2);
1545 dz32 = _mm_sub_pd(iz3,jz2);
1546 dx33 = _mm_sub_pd(ix3,jx3);
1547 dy33 = _mm_sub_pd(iy3,jy3);
1548 dz33 = _mm_sub_pd(iz3,jz3);
1550 /* Calculate squared distance and things based on it */
1551 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1552 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1553 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1554 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1555 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1556 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1557 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1558 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1559 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1560 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1562 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1563 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1564 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1565 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1566 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1567 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1568 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1569 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1570 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1571 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1573 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1574 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1575 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1576 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1577 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1578 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1579 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1580 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1581 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1583 fjx0 = _mm_setzero_pd();
1584 fjy0 = _mm_setzero_pd();
1585 fjz0 = _mm_setzero_pd();
1586 fjx1 = _mm_setzero_pd();
1587 fjy1 = _mm_setzero_pd();
1588 fjz1 = _mm_setzero_pd();
1589 fjx2 = _mm_setzero_pd();
1590 fjy2 = _mm_setzero_pd();
1591 fjz2 = _mm_setzero_pd();
1592 fjx3 = _mm_setzero_pd();
1593 fjy3 = _mm_setzero_pd();
1594 fjz3 = _mm_setzero_pd();
1596 /**************************
1597 * CALCULATE INTERACTIONS *
1598 **************************/
1600 r00 = _mm_mul_pd(rsq00,rinv00);
1602 /* Calculate table index by multiplying r with table scale and truncate to integer */
1603 rt = _mm_mul_pd(r00,vftabscale);
1604 vfitab = _mm_cvttpd_epi32(rt);
1606 vfeps = _mm_frcz_pd(rt);
1608 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1610 twovfeps = _mm_add_pd(vfeps,vfeps);
1611 vfitab = _mm_slli_epi32(vfitab,3);
1613 /* CUBIC SPLINE TABLE DISPERSION */
1614 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1615 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1616 GMX_MM_TRANSPOSE2_PD(Y,F);
1617 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1618 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1619 GMX_MM_TRANSPOSE2_PD(G,H);
1620 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
1621 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
1622 fvdw6 = _mm_mul_pd(c6_00,FF);
1624 /* CUBIC SPLINE TABLE REPULSION */
1625 vfitab = _mm_add_epi32(vfitab,ifour);
1626 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1627 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1628 GMX_MM_TRANSPOSE2_PD(Y,F);
1629 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1630 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1631 GMX_MM_TRANSPOSE2_PD(G,H);
1632 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
1633 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
1634 fvdw12 = _mm_mul_pd(c12_00,FF);
1635 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
1639 /* Update vectorial force */
1640 fix0 = _mm_macc_pd(dx00,fscal,fix0);
1641 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
1642 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
1644 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
1645 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
1646 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
1648 /**************************
1649 * CALCULATE INTERACTIONS *
1650 **************************/
1652 r11 = _mm_mul_pd(rsq11,rinv11);
1654 /* EWALD ELECTROSTATICS */
1656 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1657 ewrt = _mm_mul_pd(r11,ewtabscale);
1658 ewitab = _mm_cvttpd_epi32(ewrt);
1660 eweps = _mm_frcz_pd(ewrt);
1662 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1664 twoeweps = _mm_add_pd(eweps,eweps);
1665 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
1667 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1668 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
1672 /* Update vectorial force */
1673 fix1 = _mm_macc_pd(dx11,fscal,fix1);
1674 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
1675 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
1677 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
1678 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
1679 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
1681 /**************************
1682 * CALCULATE INTERACTIONS *
1683 **************************/
1685 r12 = _mm_mul_pd(rsq12,rinv12);
1687 /* EWALD ELECTROSTATICS */
1689 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1690 ewrt = _mm_mul_pd(r12,ewtabscale);
1691 ewitab = _mm_cvttpd_epi32(ewrt);
1693 eweps = _mm_frcz_pd(ewrt);
1695 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1697 twoeweps = _mm_add_pd(eweps,eweps);
1698 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
1700 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1701 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
1705 /* Update vectorial force */
1706 fix1 = _mm_macc_pd(dx12,fscal,fix1);
1707 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
1708 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
1710 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
1711 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
1712 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
1714 /**************************
1715 * CALCULATE INTERACTIONS *
1716 **************************/
1718 r13 = _mm_mul_pd(rsq13,rinv13);
1720 /* EWALD ELECTROSTATICS */
1722 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1723 ewrt = _mm_mul_pd(r13,ewtabscale);
1724 ewitab = _mm_cvttpd_epi32(ewrt);
1726 eweps = _mm_frcz_pd(ewrt);
1728 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1730 twoeweps = _mm_add_pd(eweps,eweps);
1731 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
1733 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1734 felec = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
1738 /* Update vectorial force */
1739 fix1 = _mm_macc_pd(dx13,fscal,fix1);
1740 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
1741 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
1743 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
1744 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
1745 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
1747 /**************************
1748 * CALCULATE INTERACTIONS *
1749 **************************/
1751 r21 = _mm_mul_pd(rsq21,rinv21);
1753 /* EWALD ELECTROSTATICS */
1755 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1756 ewrt = _mm_mul_pd(r21,ewtabscale);
1757 ewitab = _mm_cvttpd_epi32(ewrt);
1759 eweps = _mm_frcz_pd(ewrt);
1761 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1763 twoeweps = _mm_add_pd(eweps,eweps);
1764 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
1766 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1767 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
1771 /* Update vectorial force */
1772 fix2 = _mm_macc_pd(dx21,fscal,fix2);
1773 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
1774 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
1776 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
1777 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
1778 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
1780 /**************************
1781 * CALCULATE INTERACTIONS *
1782 **************************/
1784 r22 = _mm_mul_pd(rsq22,rinv22);
1786 /* EWALD ELECTROSTATICS */
1788 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1789 ewrt = _mm_mul_pd(r22,ewtabscale);
1790 ewitab = _mm_cvttpd_epi32(ewrt);
1792 eweps = _mm_frcz_pd(ewrt);
1794 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1796 twoeweps = _mm_add_pd(eweps,eweps);
1797 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
1799 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1800 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
1804 /* Update vectorial force */
1805 fix2 = _mm_macc_pd(dx22,fscal,fix2);
1806 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
1807 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
1809 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
1810 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
1811 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
1813 /**************************
1814 * CALCULATE INTERACTIONS *
1815 **************************/
1817 r23 = _mm_mul_pd(rsq23,rinv23);
1819 /* EWALD ELECTROSTATICS */
1821 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1822 ewrt = _mm_mul_pd(r23,ewtabscale);
1823 ewitab = _mm_cvttpd_epi32(ewrt);
1825 eweps = _mm_frcz_pd(ewrt);
1827 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1829 twoeweps = _mm_add_pd(eweps,eweps);
1830 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
1832 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1833 felec = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
1837 /* Update vectorial force */
1838 fix2 = _mm_macc_pd(dx23,fscal,fix2);
1839 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
1840 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
1842 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
1843 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
1844 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
1846 /**************************
1847 * CALCULATE INTERACTIONS *
1848 **************************/
1850 r31 = _mm_mul_pd(rsq31,rinv31);
1852 /* EWALD ELECTROSTATICS */
1854 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1855 ewrt = _mm_mul_pd(r31,ewtabscale);
1856 ewitab = _mm_cvttpd_epi32(ewrt);
1858 eweps = _mm_frcz_pd(ewrt);
1860 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1862 twoeweps = _mm_add_pd(eweps,eweps);
1863 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
1865 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1866 felec = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
1870 /* Update vectorial force */
1871 fix3 = _mm_macc_pd(dx31,fscal,fix3);
1872 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
1873 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
1875 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
1876 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
1877 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
1879 /**************************
1880 * CALCULATE INTERACTIONS *
1881 **************************/
1883 r32 = _mm_mul_pd(rsq32,rinv32);
1885 /* EWALD ELECTROSTATICS */
1887 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1888 ewrt = _mm_mul_pd(r32,ewtabscale);
1889 ewitab = _mm_cvttpd_epi32(ewrt);
1891 eweps = _mm_frcz_pd(ewrt);
1893 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1895 twoeweps = _mm_add_pd(eweps,eweps);
1896 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
1898 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1899 felec = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
1903 /* Update vectorial force */
1904 fix3 = _mm_macc_pd(dx32,fscal,fix3);
1905 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
1906 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
1908 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
1909 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
1910 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
1912 /**************************
1913 * CALCULATE INTERACTIONS *
1914 **************************/
1916 r33 = _mm_mul_pd(rsq33,rinv33);
1918 /* EWALD ELECTROSTATICS */
1920 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1921 ewrt = _mm_mul_pd(r33,ewtabscale);
1922 ewitab = _mm_cvttpd_epi32(ewrt);
1924 eweps = _mm_frcz_pd(ewrt);
1926 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1928 twoeweps = _mm_add_pd(eweps,eweps);
1929 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
1931 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1932 felec = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
1936 /* Update vectorial force */
1937 fix3 = _mm_macc_pd(dx33,fscal,fix3);
1938 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
1939 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
1941 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
1942 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
1943 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
1945 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);
1947 /* Inner loop uses 405 flops */
1950 if(jidx<j_index_end)
1954 j_coord_offsetA = DIM*jnrA;
1956 /* load j atom coordinates */
1957 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1958 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1959 &jy2,&jz2,&jx3,&jy3,&jz3);
1961 /* Calculate displacement vector */
1962 dx00 = _mm_sub_pd(ix0,jx0);
1963 dy00 = _mm_sub_pd(iy0,jy0);
1964 dz00 = _mm_sub_pd(iz0,jz0);
1965 dx11 = _mm_sub_pd(ix1,jx1);
1966 dy11 = _mm_sub_pd(iy1,jy1);
1967 dz11 = _mm_sub_pd(iz1,jz1);
1968 dx12 = _mm_sub_pd(ix1,jx2);
1969 dy12 = _mm_sub_pd(iy1,jy2);
1970 dz12 = _mm_sub_pd(iz1,jz2);
1971 dx13 = _mm_sub_pd(ix1,jx3);
1972 dy13 = _mm_sub_pd(iy1,jy3);
1973 dz13 = _mm_sub_pd(iz1,jz3);
1974 dx21 = _mm_sub_pd(ix2,jx1);
1975 dy21 = _mm_sub_pd(iy2,jy1);
1976 dz21 = _mm_sub_pd(iz2,jz1);
1977 dx22 = _mm_sub_pd(ix2,jx2);
1978 dy22 = _mm_sub_pd(iy2,jy2);
1979 dz22 = _mm_sub_pd(iz2,jz2);
1980 dx23 = _mm_sub_pd(ix2,jx3);
1981 dy23 = _mm_sub_pd(iy2,jy3);
1982 dz23 = _mm_sub_pd(iz2,jz3);
1983 dx31 = _mm_sub_pd(ix3,jx1);
1984 dy31 = _mm_sub_pd(iy3,jy1);
1985 dz31 = _mm_sub_pd(iz3,jz1);
1986 dx32 = _mm_sub_pd(ix3,jx2);
1987 dy32 = _mm_sub_pd(iy3,jy2);
1988 dz32 = _mm_sub_pd(iz3,jz2);
1989 dx33 = _mm_sub_pd(ix3,jx3);
1990 dy33 = _mm_sub_pd(iy3,jy3);
1991 dz33 = _mm_sub_pd(iz3,jz3);
1993 /* Calculate squared distance and things based on it */
1994 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1995 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1996 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1997 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1998 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1999 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
2000 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
2001 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
2002 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
2003 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
2005 rinv00 = gmx_mm_invsqrt_pd(rsq00);
2006 rinv11 = gmx_mm_invsqrt_pd(rsq11);
2007 rinv12 = gmx_mm_invsqrt_pd(rsq12);
2008 rinv13 = gmx_mm_invsqrt_pd(rsq13);
2009 rinv21 = gmx_mm_invsqrt_pd(rsq21);
2010 rinv22 = gmx_mm_invsqrt_pd(rsq22);
2011 rinv23 = gmx_mm_invsqrt_pd(rsq23);
2012 rinv31 = gmx_mm_invsqrt_pd(rsq31);
2013 rinv32 = gmx_mm_invsqrt_pd(rsq32);
2014 rinv33 = gmx_mm_invsqrt_pd(rsq33);
2016 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
2017 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
2018 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
2019 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
2020 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
2021 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
2022 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
2023 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
2024 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
2026 fjx0 = _mm_setzero_pd();
2027 fjy0 = _mm_setzero_pd();
2028 fjz0 = _mm_setzero_pd();
2029 fjx1 = _mm_setzero_pd();
2030 fjy1 = _mm_setzero_pd();
2031 fjz1 = _mm_setzero_pd();
2032 fjx2 = _mm_setzero_pd();
2033 fjy2 = _mm_setzero_pd();
2034 fjz2 = _mm_setzero_pd();
2035 fjx3 = _mm_setzero_pd();
2036 fjy3 = _mm_setzero_pd();
2037 fjz3 = _mm_setzero_pd();
2039 /**************************
2040 * CALCULATE INTERACTIONS *
2041 **************************/
2043 r00 = _mm_mul_pd(rsq00,rinv00);
2045 /* Calculate table index by multiplying r with table scale and truncate to integer */
2046 rt = _mm_mul_pd(r00,vftabscale);
2047 vfitab = _mm_cvttpd_epi32(rt);
2049 vfeps = _mm_frcz_pd(rt);
2051 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2053 twovfeps = _mm_add_pd(vfeps,vfeps);
2054 vfitab = _mm_slli_epi32(vfitab,3);
2056 /* CUBIC SPLINE TABLE DISPERSION */
2057 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2058 F = _mm_setzero_pd();
2059 GMX_MM_TRANSPOSE2_PD(Y,F);
2060 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
2061 H = _mm_setzero_pd();
2062 GMX_MM_TRANSPOSE2_PD(G,H);
2063 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
2064 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
2065 fvdw6 = _mm_mul_pd(c6_00,FF);
2067 /* CUBIC SPLINE TABLE REPULSION */
2068 vfitab = _mm_add_epi32(vfitab,ifour);
2069 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2070 F = _mm_setzero_pd();
2071 GMX_MM_TRANSPOSE2_PD(Y,F);
2072 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
2073 H = _mm_setzero_pd();
2074 GMX_MM_TRANSPOSE2_PD(G,H);
2075 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
2076 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
2077 fvdw12 = _mm_mul_pd(c12_00,FF);
2078 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
2082 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2084 /* Update vectorial force */
2085 fix0 = _mm_macc_pd(dx00,fscal,fix0);
2086 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
2087 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
2089 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
2090 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
2091 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
2093 /**************************
2094 * CALCULATE INTERACTIONS *
2095 **************************/
2097 r11 = _mm_mul_pd(rsq11,rinv11);
2099 /* EWALD ELECTROSTATICS */
2101 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2102 ewrt = _mm_mul_pd(r11,ewtabscale);
2103 ewitab = _mm_cvttpd_epi32(ewrt);
2105 eweps = _mm_frcz_pd(ewrt);
2107 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2109 twoeweps = _mm_add_pd(eweps,eweps);
2110 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2111 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2112 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
2116 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2118 /* Update vectorial force */
2119 fix1 = _mm_macc_pd(dx11,fscal,fix1);
2120 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
2121 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
2123 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
2124 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
2125 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
2127 /**************************
2128 * CALCULATE INTERACTIONS *
2129 **************************/
2131 r12 = _mm_mul_pd(rsq12,rinv12);
2133 /* EWALD ELECTROSTATICS */
2135 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2136 ewrt = _mm_mul_pd(r12,ewtabscale);
2137 ewitab = _mm_cvttpd_epi32(ewrt);
2139 eweps = _mm_frcz_pd(ewrt);
2141 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2143 twoeweps = _mm_add_pd(eweps,eweps);
2144 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2145 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2146 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
2150 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2152 /* Update vectorial force */
2153 fix1 = _mm_macc_pd(dx12,fscal,fix1);
2154 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
2155 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
2157 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
2158 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
2159 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
2161 /**************************
2162 * CALCULATE INTERACTIONS *
2163 **************************/
2165 r13 = _mm_mul_pd(rsq13,rinv13);
2167 /* EWALD ELECTROSTATICS */
2169 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2170 ewrt = _mm_mul_pd(r13,ewtabscale);
2171 ewitab = _mm_cvttpd_epi32(ewrt);
2173 eweps = _mm_frcz_pd(ewrt);
2175 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2177 twoeweps = _mm_add_pd(eweps,eweps);
2178 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2179 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2180 felec = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
2184 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2186 /* Update vectorial force */
2187 fix1 = _mm_macc_pd(dx13,fscal,fix1);
2188 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
2189 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
2191 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
2192 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
2193 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
2195 /**************************
2196 * CALCULATE INTERACTIONS *
2197 **************************/
2199 r21 = _mm_mul_pd(rsq21,rinv21);
2201 /* EWALD ELECTROSTATICS */
2203 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2204 ewrt = _mm_mul_pd(r21,ewtabscale);
2205 ewitab = _mm_cvttpd_epi32(ewrt);
2207 eweps = _mm_frcz_pd(ewrt);
2209 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2211 twoeweps = _mm_add_pd(eweps,eweps);
2212 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2213 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2214 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
2218 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2220 /* Update vectorial force */
2221 fix2 = _mm_macc_pd(dx21,fscal,fix2);
2222 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
2223 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
2225 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
2226 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
2227 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
2229 /**************************
2230 * CALCULATE INTERACTIONS *
2231 **************************/
2233 r22 = _mm_mul_pd(rsq22,rinv22);
2235 /* EWALD ELECTROSTATICS */
2237 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2238 ewrt = _mm_mul_pd(r22,ewtabscale);
2239 ewitab = _mm_cvttpd_epi32(ewrt);
2241 eweps = _mm_frcz_pd(ewrt);
2243 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2245 twoeweps = _mm_add_pd(eweps,eweps);
2246 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2247 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2248 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
2252 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2254 /* Update vectorial force */
2255 fix2 = _mm_macc_pd(dx22,fscal,fix2);
2256 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
2257 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
2259 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
2260 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
2261 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
2263 /**************************
2264 * CALCULATE INTERACTIONS *
2265 **************************/
2267 r23 = _mm_mul_pd(rsq23,rinv23);
2269 /* EWALD ELECTROSTATICS */
2271 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2272 ewrt = _mm_mul_pd(r23,ewtabscale);
2273 ewitab = _mm_cvttpd_epi32(ewrt);
2275 eweps = _mm_frcz_pd(ewrt);
2277 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2279 twoeweps = _mm_add_pd(eweps,eweps);
2280 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2281 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2282 felec = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
2286 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2288 /* Update vectorial force */
2289 fix2 = _mm_macc_pd(dx23,fscal,fix2);
2290 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
2291 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
2293 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
2294 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
2295 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
2297 /**************************
2298 * CALCULATE INTERACTIONS *
2299 **************************/
2301 r31 = _mm_mul_pd(rsq31,rinv31);
2303 /* EWALD ELECTROSTATICS */
2305 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2306 ewrt = _mm_mul_pd(r31,ewtabscale);
2307 ewitab = _mm_cvttpd_epi32(ewrt);
2309 eweps = _mm_frcz_pd(ewrt);
2311 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2313 twoeweps = _mm_add_pd(eweps,eweps);
2314 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2315 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2316 felec = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
2320 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2322 /* Update vectorial force */
2323 fix3 = _mm_macc_pd(dx31,fscal,fix3);
2324 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
2325 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
2327 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
2328 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
2329 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
2331 /**************************
2332 * CALCULATE INTERACTIONS *
2333 **************************/
2335 r32 = _mm_mul_pd(rsq32,rinv32);
2337 /* EWALD ELECTROSTATICS */
2339 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2340 ewrt = _mm_mul_pd(r32,ewtabscale);
2341 ewitab = _mm_cvttpd_epi32(ewrt);
2343 eweps = _mm_frcz_pd(ewrt);
2345 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2347 twoeweps = _mm_add_pd(eweps,eweps);
2348 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2349 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2350 felec = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
2354 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2356 /* Update vectorial force */
2357 fix3 = _mm_macc_pd(dx32,fscal,fix3);
2358 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
2359 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
2361 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
2362 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
2363 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
2365 /**************************
2366 * CALCULATE INTERACTIONS *
2367 **************************/
2369 r33 = _mm_mul_pd(rsq33,rinv33);
2371 /* EWALD ELECTROSTATICS */
2373 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2374 ewrt = _mm_mul_pd(r33,ewtabscale);
2375 ewitab = _mm_cvttpd_epi32(ewrt);
2377 eweps = _mm_frcz_pd(ewrt);
2379 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2381 twoeweps = _mm_add_pd(eweps,eweps);
2382 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2383 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2384 felec = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
2388 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2390 /* Update vectorial force */
2391 fix3 = _mm_macc_pd(dx33,fscal,fix3);
2392 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
2393 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
2395 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
2396 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
2397 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
2399 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2401 /* Inner loop uses 405 flops */
2404 /* End of innermost loop */
2406 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2407 f+i_coord_offset,fshift+i_shift_offset);
2409 /* Increment number of inner iterations */
2410 inneriter += j_index_end - j_index_start;
2412 /* Outer loop uses 24 flops */
2415 /* Increment number of outer iterations */
2418 /* Update outer/inner flops */
2420 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*405);