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_ElecCSTab_VdwLJ_GeomW4W4_VF_avx_128_fma_double
38 * Electrostatics interaction: CubicSplineTable
39 * VdW interaction: LennardJones
40 * Geometry: Water4-Water4
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecCSTab_VdwLJ_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;
104 __m128d dummy_mask,cutoff_mask;
105 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
106 __m128d one = _mm_set1_pd(1.0);
107 __m128d two = _mm_set1_pd(2.0);
113 jindex = nlist->jindex;
115 shiftidx = nlist->shift;
117 shiftvec = fr->shift_vec[0];
118 fshift = fr->fshift[0];
119 facel = _mm_set1_pd(fr->epsfac);
120 charge = mdatoms->chargeA;
121 nvdwtype = fr->ntype;
123 vdwtype = mdatoms->typeA;
125 vftab = kernel_data->table_elec->data;
126 vftabscale = _mm_set1_pd(kernel_data->table_elec->scale);
128 /* Setup water-specific parameters */
129 inr = nlist->iinr[0];
130 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
131 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
132 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
133 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
135 jq1 = _mm_set1_pd(charge[inr+1]);
136 jq2 = _mm_set1_pd(charge[inr+2]);
137 jq3 = _mm_set1_pd(charge[inr+3]);
138 vdwjidx0A = 2*vdwtype[inr+0];
139 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
140 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
141 qq11 = _mm_mul_pd(iq1,jq1);
142 qq12 = _mm_mul_pd(iq1,jq2);
143 qq13 = _mm_mul_pd(iq1,jq3);
144 qq21 = _mm_mul_pd(iq2,jq1);
145 qq22 = _mm_mul_pd(iq2,jq2);
146 qq23 = _mm_mul_pd(iq2,jq3);
147 qq31 = _mm_mul_pd(iq3,jq1);
148 qq32 = _mm_mul_pd(iq3,jq2);
149 qq33 = _mm_mul_pd(iq3,jq3);
151 /* Avoid stupid compiler warnings */
159 /* Start outer loop over neighborlists */
160 for(iidx=0; iidx<nri; iidx++)
162 /* Load shift vector for this list */
163 i_shift_offset = DIM*shiftidx[iidx];
165 /* Load limits for loop over neighbors */
166 j_index_start = jindex[iidx];
167 j_index_end = jindex[iidx+1];
169 /* Get outer coordinate index */
171 i_coord_offset = DIM*inr;
173 /* Load i particle coords and add shift vector */
174 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
175 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
177 fix0 = _mm_setzero_pd();
178 fiy0 = _mm_setzero_pd();
179 fiz0 = _mm_setzero_pd();
180 fix1 = _mm_setzero_pd();
181 fiy1 = _mm_setzero_pd();
182 fiz1 = _mm_setzero_pd();
183 fix2 = _mm_setzero_pd();
184 fiy2 = _mm_setzero_pd();
185 fiz2 = _mm_setzero_pd();
186 fix3 = _mm_setzero_pd();
187 fiy3 = _mm_setzero_pd();
188 fiz3 = _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_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
206 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
207 &jy2,&jz2,&jx3,&jy3,&jz3);
209 /* Calculate displacement vector */
210 dx00 = _mm_sub_pd(ix0,jx0);
211 dy00 = _mm_sub_pd(iy0,jy0);
212 dz00 = _mm_sub_pd(iz0,jz0);
213 dx11 = _mm_sub_pd(ix1,jx1);
214 dy11 = _mm_sub_pd(iy1,jy1);
215 dz11 = _mm_sub_pd(iz1,jz1);
216 dx12 = _mm_sub_pd(ix1,jx2);
217 dy12 = _mm_sub_pd(iy1,jy2);
218 dz12 = _mm_sub_pd(iz1,jz2);
219 dx13 = _mm_sub_pd(ix1,jx3);
220 dy13 = _mm_sub_pd(iy1,jy3);
221 dz13 = _mm_sub_pd(iz1,jz3);
222 dx21 = _mm_sub_pd(ix2,jx1);
223 dy21 = _mm_sub_pd(iy2,jy1);
224 dz21 = _mm_sub_pd(iz2,jz1);
225 dx22 = _mm_sub_pd(ix2,jx2);
226 dy22 = _mm_sub_pd(iy2,jy2);
227 dz22 = _mm_sub_pd(iz2,jz2);
228 dx23 = _mm_sub_pd(ix2,jx3);
229 dy23 = _mm_sub_pd(iy2,jy3);
230 dz23 = _mm_sub_pd(iz2,jz3);
231 dx31 = _mm_sub_pd(ix3,jx1);
232 dy31 = _mm_sub_pd(iy3,jy1);
233 dz31 = _mm_sub_pd(iz3,jz1);
234 dx32 = _mm_sub_pd(ix3,jx2);
235 dy32 = _mm_sub_pd(iy3,jy2);
236 dz32 = _mm_sub_pd(iz3,jz2);
237 dx33 = _mm_sub_pd(ix3,jx3);
238 dy33 = _mm_sub_pd(iy3,jy3);
239 dz33 = _mm_sub_pd(iz3,jz3);
241 /* Calculate squared distance and things based on it */
242 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
243 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
244 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
245 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
246 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
247 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
248 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
249 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
250 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
251 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
253 rinv11 = gmx_mm_invsqrt_pd(rsq11);
254 rinv12 = gmx_mm_invsqrt_pd(rsq12);
255 rinv13 = gmx_mm_invsqrt_pd(rsq13);
256 rinv21 = gmx_mm_invsqrt_pd(rsq21);
257 rinv22 = gmx_mm_invsqrt_pd(rsq22);
258 rinv23 = gmx_mm_invsqrt_pd(rsq23);
259 rinv31 = gmx_mm_invsqrt_pd(rsq31);
260 rinv32 = gmx_mm_invsqrt_pd(rsq32);
261 rinv33 = gmx_mm_invsqrt_pd(rsq33);
263 rinvsq00 = gmx_mm_inv_pd(rsq00);
265 fjx0 = _mm_setzero_pd();
266 fjy0 = _mm_setzero_pd();
267 fjz0 = _mm_setzero_pd();
268 fjx1 = _mm_setzero_pd();
269 fjy1 = _mm_setzero_pd();
270 fjz1 = _mm_setzero_pd();
271 fjx2 = _mm_setzero_pd();
272 fjy2 = _mm_setzero_pd();
273 fjz2 = _mm_setzero_pd();
274 fjx3 = _mm_setzero_pd();
275 fjy3 = _mm_setzero_pd();
276 fjz3 = _mm_setzero_pd();
278 /**************************
279 * CALCULATE INTERACTIONS *
280 **************************/
282 /* LENNARD-JONES DISPERSION/REPULSION */
284 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
285 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
286 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
287 vvdw = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
288 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
290 /* Update potential sum for this i atom from the interaction with this j atom. */
291 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
295 /* Update vectorial force */
296 fix0 = _mm_macc_pd(dx00,fscal,fix0);
297 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
298 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
300 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
301 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
302 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
304 /**************************
305 * CALCULATE INTERACTIONS *
306 **************************/
308 r11 = _mm_mul_pd(rsq11,rinv11);
310 /* Calculate table index by multiplying r with table scale and truncate to integer */
311 rt = _mm_mul_pd(r11,vftabscale);
312 vfitab = _mm_cvttpd_epi32(rt);
314 vfeps = _mm_frcz_pd(rt);
316 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
318 twovfeps = _mm_add_pd(vfeps,vfeps);
319 vfitab = _mm_slli_epi32(vfitab,2);
321 /* CUBIC SPLINE TABLE ELECTROSTATICS */
322 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
323 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
324 GMX_MM_TRANSPOSE2_PD(Y,F);
325 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
326 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
327 GMX_MM_TRANSPOSE2_PD(G,H);
328 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
329 VV = _mm_macc_pd(vfeps,Fp,Y);
330 velec = _mm_mul_pd(qq11,VV);
331 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
332 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq11,FF),_mm_mul_pd(vftabscale,rinv11)));
334 /* Update potential sum for this i atom from the interaction with this j atom. */
335 velecsum = _mm_add_pd(velecsum,velec);
339 /* Update vectorial force */
340 fix1 = _mm_macc_pd(dx11,fscal,fix1);
341 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
342 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
344 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
345 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
346 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
348 /**************************
349 * CALCULATE INTERACTIONS *
350 **************************/
352 r12 = _mm_mul_pd(rsq12,rinv12);
354 /* Calculate table index by multiplying r with table scale and truncate to integer */
355 rt = _mm_mul_pd(r12,vftabscale);
356 vfitab = _mm_cvttpd_epi32(rt);
358 vfeps = _mm_frcz_pd(rt);
360 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
362 twovfeps = _mm_add_pd(vfeps,vfeps);
363 vfitab = _mm_slli_epi32(vfitab,2);
365 /* CUBIC SPLINE TABLE ELECTROSTATICS */
366 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
367 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
368 GMX_MM_TRANSPOSE2_PD(Y,F);
369 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
370 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
371 GMX_MM_TRANSPOSE2_PD(G,H);
372 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
373 VV = _mm_macc_pd(vfeps,Fp,Y);
374 velec = _mm_mul_pd(qq12,VV);
375 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
376 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq12,FF),_mm_mul_pd(vftabscale,rinv12)));
378 /* Update potential sum for this i atom from the interaction with this j atom. */
379 velecsum = _mm_add_pd(velecsum,velec);
383 /* Update vectorial force */
384 fix1 = _mm_macc_pd(dx12,fscal,fix1);
385 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
386 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
388 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
389 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
390 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
392 /**************************
393 * CALCULATE INTERACTIONS *
394 **************************/
396 r13 = _mm_mul_pd(rsq13,rinv13);
398 /* Calculate table index by multiplying r with table scale and truncate to integer */
399 rt = _mm_mul_pd(r13,vftabscale);
400 vfitab = _mm_cvttpd_epi32(rt);
402 vfeps = _mm_frcz_pd(rt);
404 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
406 twovfeps = _mm_add_pd(vfeps,vfeps);
407 vfitab = _mm_slli_epi32(vfitab,2);
409 /* CUBIC SPLINE TABLE ELECTROSTATICS */
410 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
411 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
412 GMX_MM_TRANSPOSE2_PD(Y,F);
413 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
414 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
415 GMX_MM_TRANSPOSE2_PD(G,H);
416 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
417 VV = _mm_macc_pd(vfeps,Fp,Y);
418 velec = _mm_mul_pd(qq13,VV);
419 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
420 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq13,FF),_mm_mul_pd(vftabscale,rinv13)));
422 /* Update potential sum for this i atom from the interaction with this j atom. */
423 velecsum = _mm_add_pd(velecsum,velec);
427 /* Update vectorial force */
428 fix1 = _mm_macc_pd(dx13,fscal,fix1);
429 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
430 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
432 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
433 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
434 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
436 /**************************
437 * CALCULATE INTERACTIONS *
438 **************************/
440 r21 = _mm_mul_pd(rsq21,rinv21);
442 /* Calculate table index by multiplying r with table scale and truncate to integer */
443 rt = _mm_mul_pd(r21,vftabscale);
444 vfitab = _mm_cvttpd_epi32(rt);
446 vfeps = _mm_frcz_pd(rt);
448 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
450 twovfeps = _mm_add_pd(vfeps,vfeps);
451 vfitab = _mm_slli_epi32(vfitab,2);
453 /* CUBIC SPLINE TABLE ELECTROSTATICS */
454 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
455 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
456 GMX_MM_TRANSPOSE2_PD(Y,F);
457 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
458 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
459 GMX_MM_TRANSPOSE2_PD(G,H);
460 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
461 VV = _mm_macc_pd(vfeps,Fp,Y);
462 velec = _mm_mul_pd(qq21,VV);
463 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
464 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq21,FF),_mm_mul_pd(vftabscale,rinv21)));
466 /* Update potential sum for this i atom from the interaction with this j atom. */
467 velecsum = _mm_add_pd(velecsum,velec);
471 /* Update vectorial force */
472 fix2 = _mm_macc_pd(dx21,fscal,fix2);
473 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
474 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
476 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
477 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
478 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
480 /**************************
481 * CALCULATE INTERACTIONS *
482 **************************/
484 r22 = _mm_mul_pd(rsq22,rinv22);
486 /* Calculate table index by multiplying r with table scale and truncate to integer */
487 rt = _mm_mul_pd(r22,vftabscale);
488 vfitab = _mm_cvttpd_epi32(rt);
490 vfeps = _mm_frcz_pd(rt);
492 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
494 twovfeps = _mm_add_pd(vfeps,vfeps);
495 vfitab = _mm_slli_epi32(vfitab,2);
497 /* CUBIC SPLINE TABLE ELECTROSTATICS */
498 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
499 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
500 GMX_MM_TRANSPOSE2_PD(Y,F);
501 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
502 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
503 GMX_MM_TRANSPOSE2_PD(G,H);
504 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
505 VV = _mm_macc_pd(vfeps,Fp,Y);
506 velec = _mm_mul_pd(qq22,VV);
507 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
508 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq22,FF),_mm_mul_pd(vftabscale,rinv22)));
510 /* Update potential sum for this i atom from the interaction with this j atom. */
511 velecsum = _mm_add_pd(velecsum,velec);
515 /* Update vectorial force */
516 fix2 = _mm_macc_pd(dx22,fscal,fix2);
517 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
518 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
520 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
521 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
522 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
524 /**************************
525 * CALCULATE INTERACTIONS *
526 **************************/
528 r23 = _mm_mul_pd(rsq23,rinv23);
530 /* Calculate table index by multiplying r with table scale and truncate to integer */
531 rt = _mm_mul_pd(r23,vftabscale);
532 vfitab = _mm_cvttpd_epi32(rt);
534 vfeps = _mm_frcz_pd(rt);
536 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
538 twovfeps = _mm_add_pd(vfeps,vfeps);
539 vfitab = _mm_slli_epi32(vfitab,2);
541 /* CUBIC SPLINE TABLE ELECTROSTATICS */
542 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
543 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
544 GMX_MM_TRANSPOSE2_PD(Y,F);
545 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
546 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
547 GMX_MM_TRANSPOSE2_PD(G,H);
548 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
549 VV = _mm_macc_pd(vfeps,Fp,Y);
550 velec = _mm_mul_pd(qq23,VV);
551 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
552 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq23,FF),_mm_mul_pd(vftabscale,rinv23)));
554 /* Update potential sum for this i atom from the interaction with this j atom. */
555 velecsum = _mm_add_pd(velecsum,velec);
559 /* Update vectorial force */
560 fix2 = _mm_macc_pd(dx23,fscal,fix2);
561 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
562 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
564 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
565 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
566 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
568 /**************************
569 * CALCULATE INTERACTIONS *
570 **************************/
572 r31 = _mm_mul_pd(rsq31,rinv31);
574 /* Calculate table index by multiplying r with table scale and truncate to integer */
575 rt = _mm_mul_pd(r31,vftabscale);
576 vfitab = _mm_cvttpd_epi32(rt);
578 vfeps = _mm_frcz_pd(rt);
580 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
582 twovfeps = _mm_add_pd(vfeps,vfeps);
583 vfitab = _mm_slli_epi32(vfitab,2);
585 /* CUBIC SPLINE TABLE ELECTROSTATICS */
586 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
587 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
588 GMX_MM_TRANSPOSE2_PD(Y,F);
589 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
590 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
591 GMX_MM_TRANSPOSE2_PD(G,H);
592 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
593 VV = _mm_macc_pd(vfeps,Fp,Y);
594 velec = _mm_mul_pd(qq31,VV);
595 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
596 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq31,FF),_mm_mul_pd(vftabscale,rinv31)));
598 /* Update potential sum for this i atom from the interaction with this j atom. */
599 velecsum = _mm_add_pd(velecsum,velec);
603 /* Update vectorial force */
604 fix3 = _mm_macc_pd(dx31,fscal,fix3);
605 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
606 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
608 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
609 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
610 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
612 /**************************
613 * CALCULATE INTERACTIONS *
614 **************************/
616 r32 = _mm_mul_pd(rsq32,rinv32);
618 /* Calculate table index by multiplying r with table scale and truncate to integer */
619 rt = _mm_mul_pd(r32,vftabscale);
620 vfitab = _mm_cvttpd_epi32(rt);
622 vfeps = _mm_frcz_pd(rt);
624 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
626 twovfeps = _mm_add_pd(vfeps,vfeps);
627 vfitab = _mm_slli_epi32(vfitab,2);
629 /* CUBIC SPLINE TABLE ELECTROSTATICS */
630 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
631 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
632 GMX_MM_TRANSPOSE2_PD(Y,F);
633 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
634 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
635 GMX_MM_TRANSPOSE2_PD(G,H);
636 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
637 VV = _mm_macc_pd(vfeps,Fp,Y);
638 velec = _mm_mul_pd(qq32,VV);
639 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
640 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq32,FF),_mm_mul_pd(vftabscale,rinv32)));
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(dx32,fscal,fix3);
649 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
650 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
652 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
653 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
654 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
656 /**************************
657 * CALCULATE INTERACTIONS *
658 **************************/
660 r33 = _mm_mul_pd(rsq33,rinv33);
662 /* Calculate table index by multiplying r with table scale and truncate to integer */
663 rt = _mm_mul_pd(r33,vftabscale);
664 vfitab = _mm_cvttpd_epi32(rt);
666 vfeps = _mm_frcz_pd(rt);
668 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
670 twovfeps = _mm_add_pd(vfeps,vfeps);
671 vfitab = _mm_slli_epi32(vfitab,2);
673 /* CUBIC SPLINE TABLE ELECTROSTATICS */
674 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
675 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
676 GMX_MM_TRANSPOSE2_PD(Y,F);
677 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
678 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
679 GMX_MM_TRANSPOSE2_PD(G,H);
680 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
681 VV = _mm_macc_pd(vfeps,Fp,Y);
682 velec = _mm_mul_pd(qq33,VV);
683 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
684 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq33,FF),_mm_mul_pd(vftabscale,rinv33)));
686 /* Update potential sum for this i atom from the interaction with this j atom. */
687 velecsum = _mm_add_pd(velecsum,velec);
691 /* Update vectorial force */
692 fix3 = _mm_macc_pd(dx33,fscal,fix3);
693 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
694 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
696 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
697 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
698 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
700 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);
702 /* Inner loop uses 452 flops */
709 j_coord_offsetA = DIM*jnrA;
711 /* load j atom coordinates */
712 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
713 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
714 &jy2,&jz2,&jx3,&jy3,&jz3);
716 /* Calculate displacement vector */
717 dx00 = _mm_sub_pd(ix0,jx0);
718 dy00 = _mm_sub_pd(iy0,jy0);
719 dz00 = _mm_sub_pd(iz0,jz0);
720 dx11 = _mm_sub_pd(ix1,jx1);
721 dy11 = _mm_sub_pd(iy1,jy1);
722 dz11 = _mm_sub_pd(iz1,jz1);
723 dx12 = _mm_sub_pd(ix1,jx2);
724 dy12 = _mm_sub_pd(iy1,jy2);
725 dz12 = _mm_sub_pd(iz1,jz2);
726 dx13 = _mm_sub_pd(ix1,jx3);
727 dy13 = _mm_sub_pd(iy1,jy3);
728 dz13 = _mm_sub_pd(iz1,jz3);
729 dx21 = _mm_sub_pd(ix2,jx1);
730 dy21 = _mm_sub_pd(iy2,jy1);
731 dz21 = _mm_sub_pd(iz2,jz1);
732 dx22 = _mm_sub_pd(ix2,jx2);
733 dy22 = _mm_sub_pd(iy2,jy2);
734 dz22 = _mm_sub_pd(iz2,jz2);
735 dx23 = _mm_sub_pd(ix2,jx3);
736 dy23 = _mm_sub_pd(iy2,jy3);
737 dz23 = _mm_sub_pd(iz2,jz3);
738 dx31 = _mm_sub_pd(ix3,jx1);
739 dy31 = _mm_sub_pd(iy3,jy1);
740 dz31 = _mm_sub_pd(iz3,jz1);
741 dx32 = _mm_sub_pd(ix3,jx2);
742 dy32 = _mm_sub_pd(iy3,jy2);
743 dz32 = _mm_sub_pd(iz3,jz2);
744 dx33 = _mm_sub_pd(ix3,jx3);
745 dy33 = _mm_sub_pd(iy3,jy3);
746 dz33 = _mm_sub_pd(iz3,jz3);
748 /* Calculate squared distance and things based on it */
749 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
750 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
751 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
752 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
753 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
754 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
755 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
756 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
757 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
758 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
760 rinv11 = gmx_mm_invsqrt_pd(rsq11);
761 rinv12 = gmx_mm_invsqrt_pd(rsq12);
762 rinv13 = gmx_mm_invsqrt_pd(rsq13);
763 rinv21 = gmx_mm_invsqrt_pd(rsq21);
764 rinv22 = gmx_mm_invsqrt_pd(rsq22);
765 rinv23 = gmx_mm_invsqrt_pd(rsq23);
766 rinv31 = gmx_mm_invsqrt_pd(rsq31);
767 rinv32 = gmx_mm_invsqrt_pd(rsq32);
768 rinv33 = gmx_mm_invsqrt_pd(rsq33);
770 rinvsq00 = gmx_mm_inv_pd(rsq00);
772 fjx0 = _mm_setzero_pd();
773 fjy0 = _mm_setzero_pd();
774 fjz0 = _mm_setzero_pd();
775 fjx1 = _mm_setzero_pd();
776 fjy1 = _mm_setzero_pd();
777 fjz1 = _mm_setzero_pd();
778 fjx2 = _mm_setzero_pd();
779 fjy2 = _mm_setzero_pd();
780 fjz2 = _mm_setzero_pd();
781 fjx3 = _mm_setzero_pd();
782 fjy3 = _mm_setzero_pd();
783 fjz3 = _mm_setzero_pd();
785 /**************************
786 * CALCULATE INTERACTIONS *
787 **************************/
789 /* LENNARD-JONES DISPERSION/REPULSION */
791 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
792 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
793 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
794 vvdw = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
795 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
797 /* Update potential sum for this i atom from the interaction with this j atom. */
798 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
799 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
803 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
805 /* Update vectorial force */
806 fix0 = _mm_macc_pd(dx00,fscal,fix0);
807 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
808 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
810 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
811 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
812 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
814 /**************************
815 * CALCULATE INTERACTIONS *
816 **************************/
818 r11 = _mm_mul_pd(rsq11,rinv11);
820 /* Calculate table index by multiplying r with table scale and truncate to integer */
821 rt = _mm_mul_pd(r11,vftabscale);
822 vfitab = _mm_cvttpd_epi32(rt);
824 vfeps = _mm_frcz_pd(rt);
826 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
828 twovfeps = _mm_add_pd(vfeps,vfeps);
829 vfitab = _mm_slli_epi32(vfitab,2);
831 /* CUBIC SPLINE TABLE ELECTROSTATICS */
832 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
833 F = _mm_setzero_pd();
834 GMX_MM_TRANSPOSE2_PD(Y,F);
835 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
836 H = _mm_setzero_pd();
837 GMX_MM_TRANSPOSE2_PD(G,H);
838 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
839 VV = _mm_macc_pd(vfeps,Fp,Y);
840 velec = _mm_mul_pd(qq11,VV);
841 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
842 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq11,FF),_mm_mul_pd(vftabscale,rinv11)));
844 /* Update potential sum for this i atom from the interaction with this j atom. */
845 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
846 velecsum = _mm_add_pd(velecsum,velec);
850 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
852 /* Update vectorial force */
853 fix1 = _mm_macc_pd(dx11,fscal,fix1);
854 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
855 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
857 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
858 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
859 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
861 /**************************
862 * CALCULATE INTERACTIONS *
863 **************************/
865 r12 = _mm_mul_pd(rsq12,rinv12);
867 /* Calculate table index by multiplying r with table scale and truncate to integer */
868 rt = _mm_mul_pd(r12,vftabscale);
869 vfitab = _mm_cvttpd_epi32(rt);
871 vfeps = _mm_frcz_pd(rt);
873 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
875 twovfeps = _mm_add_pd(vfeps,vfeps);
876 vfitab = _mm_slli_epi32(vfitab,2);
878 /* CUBIC SPLINE TABLE ELECTROSTATICS */
879 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
880 F = _mm_setzero_pd();
881 GMX_MM_TRANSPOSE2_PD(Y,F);
882 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
883 H = _mm_setzero_pd();
884 GMX_MM_TRANSPOSE2_PD(G,H);
885 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
886 VV = _mm_macc_pd(vfeps,Fp,Y);
887 velec = _mm_mul_pd(qq12,VV);
888 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
889 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq12,FF),_mm_mul_pd(vftabscale,rinv12)));
891 /* Update potential sum for this i atom from the interaction with this j atom. */
892 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
893 velecsum = _mm_add_pd(velecsum,velec);
897 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
899 /* Update vectorial force */
900 fix1 = _mm_macc_pd(dx12,fscal,fix1);
901 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
902 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
904 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
905 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
906 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
908 /**************************
909 * CALCULATE INTERACTIONS *
910 **************************/
912 r13 = _mm_mul_pd(rsq13,rinv13);
914 /* Calculate table index by multiplying r with table scale and truncate to integer */
915 rt = _mm_mul_pd(r13,vftabscale);
916 vfitab = _mm_cvttpd_epi32(rt);
918 vfeps = _mm_frcz_pd(rt);
920 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
922 twovfeps = _mm_add_pd(vfeps,vfeps);
923 vfitab = _mm_slli_epi32(vfitab,2);
925 /* CUBIC SPLINE TABLE ELECTROSTATICS */
926 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
927 F = _mm_setzero_pd();
928 GMX_MM_TRANSPOSE2_PD(Y,F);
929 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
930 H = _mm_setzero_pd();
931 GMX_MM_TRANSPOSE2_PD(G,H);
932 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
933 VV = _mm_macc_pd(vfeps,Fp,Y);
934 velec = _mm_mul_pd(qq13,VV);
935 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
936 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq13,FF),_mm_mul_pd(vftabscale,rinv13)));
938 /* Update potential sum for this i atom from the interaction with this j atom. */
939 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
940 velecsum = _mm_add_pd(velecsum,velec);
944 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
946 /* Update vectorial force */
947 fix1 = _mm_macc_pd(dx13,fscal,fix1);
948 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
949 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
951 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
952 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
953 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
955 /**************************
956 * CALCULATE INTERACTIONS *
957 **************************/
959 r21 = _mm_mul_pd(rsq21,rinv21);
961 /* Calculate table index by multiplying r with table scale and truncate to integer */
962 rt = _mm_mul_pd(r21,vftabscale);
963 vfitab = _mm_cvttpd_epi32(rt);
965 vfeps = _mm_frcz_pd(rt);
967 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
969 twovfeps = _mm_add_pd(vfeps,vfeps);
970 vfitab = _mm_slli_epi32(vfitab,2);
972 /* CUBIC SPLINE TABLE ELECTROSTATICS */
973 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
974 F = _mm_setzero_pd();
975 GMX_MM_TRANSPOSE2_PD(Y,F);
976 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
977 H = _mm_setzero_pd();
978 GMX_MM_TRANSPOSE2_PD(G,H);
979 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
980 VV = _mm_macc_pd(vfeps,Fp,Y);
981 velec = _mm_mul_pd(qq21,VV);
982 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
983 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq21,FF),_mm_mul_pd(vftabscale,rinv21)));
985 /* Update potential sum for this i atom from the interaction with this j atom. */
986 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
987 velecsum = _mm_add_pd(velecsum,velec);
991 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
993 /* Update vectorial force */
994 fix2 = _mm_macc_pd(dx21,fscal,fix2);
995 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
996 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
998 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
999 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
1000 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
1002 /**************************
1003 * CALCULATE INTERACTIONS *
1004 **************************/
1006 r22 = _mm_mul_pd(rsq22,rinv22);
1008 /* Calculate table index by multiplying r with table scale and truncate to integer */
1009 rt = _mm_mul_pd(r22,vftabscale);
1010 vfitab = _mm_cvttpd_epi32(rt);
1012 vfeps = _mm_frcz_pd(rt);
1014 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1016 twovfeps = _mm_add_pd(vfeps,vfeps);
1017 vfitab = _mm_slli_epi32(vfitab,2);
1019 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1020 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1021 F = _mm_setzero_pd();
1022 GMX_MM_TRANSPOSE2_PD(Y,F);
1023 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1024 H = _mm_setzero_pd();
1025 GMX_MM_TRANSPOSE2_PD(G,H);
1026 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1027 VV = _mm_macc_pd(vfeps,Fp,Y);
1028 velec = _mm_mul_pd(qq22,VV);
1029 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1030 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq22,FF),_mm_mul_pd(vftabscale,rinv22)));
1032 /* Update potential sum for this i atom from the interaction with this j atom. */
1033 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1034 velecsum = _mm_add_pd(velecsum,velec);
1038 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1040 /* Update vectorial force */
1041 fix2 = _mm_macc_pd(dx22,fscal,fix2);
1042 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
1043 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
1045 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
1046 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
1047 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
1049 /**************************
1050 * CALCULATE INTERACTIONS *
1051 **************************/
1053 r23 = _mm_mul_pd(rsq23,rinv23);
1055 /* Calculate table index by multiplying r with table scale and truncate to integer */
1056 rt = _mm_mul_pd(r23,vftabscale);
1057 vfitab = _mm_cvttpd_epi32(rt);
1059 vfeps = _mm_frcz_pd(rt);
1061 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1063 twovfeps = _mm_add_pd(vfeps,vfeps);
1064 vfitab = _mm_slli_epi32(vfitab,2);
1066 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1067 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1068 F = _mm_setzero_pd();
1069 GMX_MM_TRANSPOSE2_PD(Y,F);
1070 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1071 H = _mm_setzero_pd();
1072 GMX_MM_TRANSPOSE2_PD(G,H);
1073 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1074 VV = _mm_macc_pd(vfeps,Fp,Y);
1075 velec = _mm_mul_pd(qq23,VV);
1076 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1077 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq23,FF),_mm_mul_pd(vftabscale,rinv23)));
1079 /* Update potential sum for this i atom from the interaction with this j atom. */
1080 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1081 velecsum = _mm_add_pd(velecsum,velec);
1085 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1087 /* Update vectorial force */
1088 fix2 = _mm_macc_pd(dx23,fscal,fix2);
1089 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
1090 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
1092 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
1093 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
1094 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
1096 /**************************
1097 * CALCULATE INTERACTIONS *
1098 **************************/
1100 r31 = _mm_mul_pd(rsq31,rinv31);
1102 /* Calculate table index by multiplying r with table scale and truncate to integer */
1103 rt = _mm_mul_pd(r31,vftabscale);
1104 vfitab = _mm_cvttpd_epi32(rt);
1106 vfeps = _mm_frcz_pd(rt);
1108 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1110 twovfeps = _mm_add_pd(vfeps,vfeps);
1111 vfitab = _mm_slli_epi32(vfitab,2);
1113 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1114 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1115 F = _mm_setzero_pd();
1116 GMX_MM_TRANSPOSE2_PD(Y,F);
1117 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1118 H = _mm_setzero_pd();
1119 GMX_MM_TRANSPOSE2_PD(G,H);
1120 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1121 VV = _mm_macc_pd(vfeps,Fp,Y);
1122 velec = _mm_mul_pd(qq31,VV);
1123 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1124 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq31,FF),_mm_mul_pd(vftabscale,rinv31)));
1126 /* Update potential sum for this i atom from the interaction with this j atom. */
1127 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1128 velecsum = _mm_add_pd(velecsum,velec);
1132 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1134 /* Update vectorial force */
1135 fix3 = _mm_macc_pd(dx31,fscal,fix3);
1136 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
1137 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
1139 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
1140 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
1141 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
1143 /**************************
1144 * CALCULATE INTERACTIONS *
1145 **************************/
1147 r32 = _mm_mul_pd(rsq32,rinv32);
1149 /* Calculate table index by multiplying r with table scale and truncate to integer */
1150 rt = _mm_mul_pd(r32,vftabscale);
1151 vfitab = _mm_cvttpd_epi32(rt);
1153 vfeps = _mm_frcz_pd(rt);
1155 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1157 twovfeps = _mm_add_pd(vfeps,vfeps);
1158 vfitab = _mm_slli_epi32(vfitab,2);
1160 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1161 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1162 F = _mm_setzero_pd();
1163 GMX_MM_TRANSPOSE2_PD(Y,F);
1164 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1165 H = _mm_setzero_pd();
1166 GMX_MM_TRANSPOSE2_PD(G,H);
1167 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1168 VV = _mm_macc_pd(vfeps,Fp,Y);
1169 velec = _mm_mul_pd(qq32,VV);
1170 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1171 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq32,FF),_mm_mul_pd(vftabscale,rinv32)));
1173 /* Update potential sum for this i atom from the interaction with this j atom. */
1174 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1175 velecsum = _mm_add_pd(velecsum,velec);
1179 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1181 /* Update vectorial force */
1182 fix3 = _mm_macc_pd(dx32,fscal,fix3);
1183 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
1184 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
1186 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
1187 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
1188 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
1190 /**************************
1191 * CALCULATE INTERACTIONS *
1192 **************************/
1194 r33 = _mm_mul_pd(rsq33,rinv33);
1196 /* Calculate table index by multiplying r with table scale and truncate to integer */
1197 rt = _mm_mul_pd(r33,vftabscale);
1198 vfitab = _mm_cvttpd_epi32(rt);
1200 vfeps = _mm_frcz_pd(rt);
1202 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1204 twovfeps = _mm_add_pd(vfeps,vfeps);
1205 vfitab = _mm_slli_epi32(vfitab,2);
1207 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1208 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1209 F = _mm_setzero_pd();
1210 GMX_MM_TRANSPOSE2_PD(Y,F);
1211 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1212 H = _mm_setzero_pd();
1213 GMX_MM_TRANSPOSE2_PD(G,H);
1214 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1215 VV = _mm_macc_pd(vfeps,Fp,Y);
1216 velec = _mm_mul_pd(qq33,VV);
1217 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1218 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq33,FF),_mm_mul_pd(vftabscale,rinv33)));
1220 /* Update potential sum for this i atom from the interaction with this j atom. */
1221 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1222 velecsum = _mm_add_pd(velecsum,velec);
1226 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1228 /* Update vectorial force */
1229 fix3 = _mm_macc_pd(dx33,fscal,fix3);
1230 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
1231 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
1233 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
1234 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
1235 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
1237 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1239 /* Inner loop uses 452 flops */
1242 /* End of innermost loop */
1244 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1245 f+i_coord_offset,fshift+i_shift_offset);
1248 /* Update potential energies */
1249 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1250 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1252 /* Increment number of inner iterations */
1253 inneriter += j_index_end - j_index_start;
1255 /* Outer loop uses 26 flops */
1258 /* Increment number of outer iterations */
1261 /* Update outer/inner flops */
1263 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*452);
1266 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwLJ_GeomW4W4_F_avx_128_fma_double
1267 * Electrostatics interaction: CubicSplineTable
1268 * VdW interaction: LennardJones
1269 * Geometry: Water4-Water4
1270 * Calculate force/pot: Force
1273 nb_kernel_ElecCSTab_VdwLJ_GeomW4W4_F_avx_128_fma_double
1274 (t_nblist * gmx_restrict nlist,
1275 rvec * gmx_restrict xx,
1276 rvec * gmx_restrict ff,
1277 t_forcerec * gmx_restrict fr,
1278 t_mdatoms * gmx_restrict mdatoms,
1279 nb_kernel_data_t * gmx_restrict kernel_data,
1280 t_nrnb * gmx_restrict nrnb)
1282 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1283 * just 0 for non-waters.
1284 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1285 * jnr indices corresponding to data put in the four positions in the SIMD register.
1287 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1288 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1290 int j_coord_offsetA,j_coord_offsetB;
1291 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1292 real rcutoff_scalar;
1293 real *shiftvec,*fshift,*x,*f;
1294 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1296 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1298 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1300 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1302 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1303 int vdwjidx0A,vdwjidx0B;
1304 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1305 int vdwjidx1A,vdwjidx1B;
1306 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1307 int vdwjidx2A,vdwjidx2B;
1308 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1309 int vdwjidx3A,vdwjidx3B;
1310 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1311 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1312 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1313 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1314 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1315 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1316 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1317 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1318 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1319 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1320 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1321 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
1324 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1327 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
1328 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
1330 __m128i ifour = _mm_set1_epi32(4);
1331 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
1333 __m128d dummy_mask,cutoff_mask;
1334 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1335 __m128d one = _mm_set1_pd(1.0);
1336 __m128d two = _mm_set1_pd(2.0);
1342 jindex = nlist->jindex;
1344 shiftidx = nlist->shift;
1346 shiftvec = fr->shift_vec[0];
1347 fshift = fr->fshift[0];
1348 facel = _mm_set1_pd(fr->epsfac);
1349 charge = mdatoms->chargeA;
1350 nvdwtype = fr->ntype;
1351 vdwparam = fr->nbfp;
1352 vdwtype = mdatoms->typeA;
1354 vftab = kernel_data->table_elec->data;
1355 vftabscale = _mm_set1_pd(kernel_data->table_elec->scale);
1357 /* Setup water-specific parameters */
1358 inr = nlist->iinr[0];
1359 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1360 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1361 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
1362 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1364 jq1 = _mm_set1_pd(charge[inr+1]);
1365 jq2 = _mm_set1_pd(charge[inr+2]);
1366 jq3 = _mm_set1_pd(charge[inr+3]);
1367 vdwjidx0A = 2*vdwtype[inr+0];
1368 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1369 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1370 qq11 = _mm_mul_pd(iq1,jq1);
1371 qq12 = _mm_mul_pd(iq1,jq2);
1372 qq13 = _mm_mul_pd(iq1,jq3);
1373 qq21 = _mm_mul_pd(iq2,jq1);
1374 qq22 = _mm_mul_pd(iq2,jq2);
1375 qq23 = _mm_mul_pd(iq2,jq3);
1376 qq31 = _mm_mul_pd(iq3,jq1);
1377 qq32 = _mm_mul_pd(iq3,jq2);
1378 qq33 = _mm_mul_pd(iq3,jq3);
1380 /* Avoid stupid compiler warnings */
1382 j_coord_offsetA = 0;
1383 j_coord_offsetB = 0;
1388 /* Start outer loop over neighborlists */
1389 for(iidx=0; iidx<nri; iidx++)
1391 /* Load shift vector for this list */
1392 i_shift_offset = DIM*shiftidx[iidx];
1394 /* Load limits for loop over neighbors */
1395 j_index_start = jindex[iidx];
1396 j_index_end = jindex[iidx+1];
1398 /* Get outer coordinate index */
1400 i_coord_offset = DIM*inr;
1402 /* Load i particle coords and add shift vector */
1403 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1404 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1406 fix0 = _mm_setzero_pd();
1407 fiy0 = _mm_setzero_pd();
1408 fiz0 = _mm_setzero_pd();
1409 fix1 = _mm_setzero_pd();
1410 fiy1 = _mm_setzero_pd();
1411 fiz1 = _mm_setzero_pd();
1412 fix2 = _mm_setzero_pd();
1413 fiy2 = _mm_setzero_pd();
1414 fiz2 = _mm_setzero_pd();
1415 fix3 = _mm_setzero_pd();
1416 fiy3 = _mm_setzero_pd();
1417 fiz3 = _mm_setzero_pd();
1419 /* Start inner kernel loop */
1420 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1423 /* Get j neighbor index, and coordinate index */
1425 jnrB = jjnr[jidx+1];
1426 j_coord_offsetA = DIM*jnrA;
1427 j_coord_offsetB = DIM*jnrB;
1429 /* load j atom coordinates */
1430 gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1431 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1432 &jy2,&jz2,&jx3,&jy3,&jz3);
1434 /* Calculate displacement vector */
1435 dx00 = _mm_sub_pd(ix0,jx0);
1436 dy00 = _mm_sub_pd(iy0,jy0);
1437 dz00 = _mm_sub_pd(iz0,jz0);
1438 dx11 = _mm_sub_pd(ix1,jx1);
1439 dy11 = _mm_sub_pd(iy1,jy1);
1440 dz11 = _mm_sub_pd(iz1,jz1);
1441 dx12 = _mm_sub_pd(ix1,jx2);
1442 dy12 = _mm_sub_pd(iy1,jy2);
1443 dz12 = _mm_sub_pd(iz1,jz2);
1444 dx13 = _mm_sub_pd(ix1,jx3);
1445 dy13 = _mm_sub_pd(iy1,jy3);
1446 dz13 = _mm_sub_pd(iz1,jz3);
1447 dx21 = _mm_sub_pd(ix2,jx1);
1448 dy21 = _mm_sub_pd(iy2,jy1);
1449 dz21 = _mm_sub_pd(iz2,jz1);
1450 dx22 = _mm_sub_pd(ix2,jx2);
1451 dy22 = _mm_sub_pd(iy2,jy2);
1452 dz22 = _mm_sub_pd(iz2,jz2);
1453 dx23 = _mm_sub_pd(ix2,jx3);
1454 dy23 = _mm_sub_pd(iy2,jy3);
1455 dz23 = _mm_sub_pd(iz2,jz3);
1456 dx31 = _mm_sub_pd(ix3,jx1);
1457 dy31 = _mm_sub_pd(iy3,jy1);
1458 dz31 = _mm_sub_pd(iz3,jz1);
1459 dx32 = _mm_sub_pd(ix3,jx2);
1460 dy32 = _mm_sub_pd(iy3,jy2);
1461 dz32 = _mm_sub_pd(iz3,jz2);
1462 dx33 = _mm_sub_pd(ix3,jx3);
1463 dy33 = _mm_sub_pd(iy3,jy3);
1464 dz33 = _mm_sub_pd(iz3,jz3);
1466 /* Calculate squared distance and things based on it */
1467 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1468 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1469 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1470 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1471 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1472 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1473 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1474 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1475 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1476 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1478 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1479 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1480 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1481 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1482 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1483 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1484 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1485 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1486 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1488 rinvsq00 = gmx_mm_inv_pd(rsq00);
1490 fjx0 = _mm_setzero_pd();
1491 fjy0 = _mm_setzero_pd();
1492 fjz0 = _mm_setzero_pd();
1493 fjx1 = _mm_setzero_pd();
1494 fjy1 = _mm_setzero_pd();
1495 fjz1 = _mm_setzero_pd();
1496 fjx2 = _mm_setzero_pd();
1497 fjy2 = _mm_setzero_pd();
1498 fjz2 = _mm_setzero_pd();
1499 fjx3 = _mm_setzero_pd();
1500 fjy3 = _mm_setzero_pd();
1501 fjz3 = _mm_setzero_pd();
1503 /**************************
1504 * CALCULATE INTERACTIONS *
1505 **************************/
1507 /* LENNARD-JONES DISPERSION/REPULSION */
1509 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1510 fvdw = _mm_mul_pd(_mm_msub_pd(c12_00,rinvsix,c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1514 /* Update vectorial force */
1515 fix0 = _mm_macc_pd(dx00,fscal,fix0);
1516 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
1517 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
1519 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
1520 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
1521 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
1523 /**************************
1524 * CALCULATE INTERACTIONS *
1525 **************************/
1527 r11 = _mm_mul_pd(rsq11,rinv11);
1529 /* Calculate table index by multiplying r with table scale and truncate to integer */
1530 rt = _mm_mul_pd(r11,vftabscale);
1531 vfitab = _mm_cvttpd_epi32(rt);
1533 vfeps = _mm_frcz_pd(rt);
1535 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1537 twovfeps = _mm_add_pd(vfeps,vfeps);
1538 vfitab = _mm_slli_epi32(vfitab,2);
1540 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1541 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1542 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1543 GMX_MM_TRANSPOSE2_PD(Y,F);
1544 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1545 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1546 GMX_MM_TRANSPOSE2_PD(G,H);
1547 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1548 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1549 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq11,FF),_mm_mul_pd(vftabscale,rinv11)));
1553 /* Update vectorial force */
1554 fix1 = _mm_macc_pd(dx11,fscal,fix1);
1555 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
1556 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
1558 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
1559 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
1560 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
1562 /**************************
1563 * CALCULATE INTERACTIONS *
1564 **************************/
1566 r12 = _mm_mul_pd(rsq12,rinv12);
1568 /* Calculate table index by multiplying r with table scale and truncate to integer */
1569 rt = _mm_mul_pd(r12,vftabscale);
1570 vfitab = _mm_cvttpd_epi32(rt);
1572 vfeps = _mm_frcz_pd(rt);
1574 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1576 twovfeps = _mm_add_pd(vfeps,vfeps);
1577 vfitab = _mm_slli_epi32(vfitab,2);
1579 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1580 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1581 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1582 GMX_MM_TRANSPOSE2_PD(Y,F);
1583 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1584 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1585 GMX_MM_TRANSPOSE2_PD(G,H);
1586 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1587 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1588 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq12,FF),_mm_mul_pd(vftabscale,rinv12)));
1592 /* Update vectorial force */
1593 fix1 = _mm_macc_pd(dx12,fscal,fix1);
1594 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
1595 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
1597 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
1598 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
1599 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
1601 /**************************
1602 * CALCULATE INTERACTIONS *
1603 **************************/
1605 r13 = _mm_mul_pd(rsq13,rinv13);
1607 /* Calculate table index by multiplying r with table scale and truncate to integer */
1608 rt = _mm_mul_pd(r13,vftabscale);
1609 vfitab = _mm_cvttpd_epi32(rt);
1611 vfeps = _mm_frcz_pd(rt);
1613 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1615 twovfeps = _mm_add_pd(vfeps,vfeps);
1616 vfitab = _mm_slli_epi32(vfitab,2);
1618 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1619 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1620 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1621 GMX_MM_TRANSPOSE2_PD(Y,F);
1622 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1623 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1624 GMX_MM_TRANSPOSE2_PD(G,H);
1625 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1626 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1627 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq13,FF),_mm_mul_pd(vftabscale,rinv13)));
1631 /* Update vectorial force */
1632 fix1 = _mm_macc_pd(dx13,fscal,fix1);
1633 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
1634 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
1636 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
1637 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
1638 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
1640 /**************************
1641 * CALCULATE INTERACTIONS *
1642 **************************/
1644 r21 = _mm_mul_pd(rsq21,rinv21);
1646 /* Calculate table index by multiplying r with table scale and truncate to integer */
1647 rt = _mm_mul_pd(r21,vftabscale);
1648 vfitab = _mm_cvttpd_epi32(rt);
1650 vfeps = _mm_frcz_pd(rt);
1652 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1654 twovfeps = _mm_add_pd(vfeps,vfeps);
1655 vfitab = _mm_slli_epi32(vfitab,2);
1657 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1658 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1659 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1660 GMX_MM_TRANSPOSE2_PD(Y,F);
1661 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1662 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1663 GMX_MM_TRANSPOSE2_PD(G,H);
1664 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1665 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1666 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq21,FF),_mm_mul_pd(vftabscale,rinv21)));
1670 /* Update vectorial force */
1671 fix2 = _mm_macc_pd(dx21,fscal,fix2);
1672 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
1673 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
1675 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
1676 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
1677 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
1679 /**************************
1680 * CALCULATE INTERACTIONS *
1681 **************************/
1683 r22 = _mm_mul_pd(rsq22,rinv22);
1685 /* Calculate table index by multiplying r with table scale and truncate to integer */
1686 rt = _mm_mul_pd(r22,vftabscale);
1687 vfitab = _mm_cvttpd_epi32(rt);
1689 vfeps = _mm_frcz_pd(rt);
1691 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1693 twovfeps = _mm_add_pd(vfeps,vfeps);
1694 vfitab = _mm_slli_epi32(vfitab,2);
1696 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1697 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1698 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1699 GMX_MM_TRANSPOSE2_PD(Y,F);
1700 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1701 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1702 GMX_MM_TRANSPOSE2_PD(G,H);
1703 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1704 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1705 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq22,FF),_mm_mul_pd(vftabscale,rinv22)));
1709 /* Update vectorial force */
1710 fix2 = _mm_macc_pd(dx22,fscal,fix2);
1711 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
1712 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
1714 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
1715 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
1716 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
1718 /**************************
1719 * CALCULATE INTERACTIONS *
1720 **************************/
1722 r23 = _mm_mul_pd(rsq23,rinv23);
1724 /* Calculate table index by multiplying r with table scale and truncate to integer */
1725 rt = _mm_mul_pd(r23,vftabscale);
1726 vfitab = _mm_cvttpd_epi32(rt);
1728 vfeps = _mm_frcz_pd(rt);
1730 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1732 twovfeps = _mm_add_pd(vfeps,vfeps);
1733 vfitab = _mm_slli_epi32(vfitab,2);
1735 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1736 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1737 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1738 GMX_MM_TRANSPOSE2_PD(Y,F);
1739 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1740 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1741 GMX_MM_TRANSPOSE2_PD(G,H);
1742 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1743 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1744 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq23,FF),_mm_mul_pd(vftabscale,rinv23)));
1748 /* Update vectorial force */
1749 fix2 = _mm_macc_pd(dx23,fscal,fix2);
1750 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
1751 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
1753 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
1754 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
1755 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
1757 /**************************
1758 * CALCULATE INTERACTIONS *
1759 **************************/
1761 r31 = _mm_mul_pd(rsq31,rinv31);
1763 /* Calculate table index by multiplying r with table scale and truncate to integer */
1764 rt = _mm_mul_pd(r31,vftabscale);
1765 vfitab = _mm_cvttpd_epi32(rt);
1767 vfeps = _mm_frcz_pd(rt);
1769 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1771 twovfeps = _mm_add_pd(vfeps,vfeps);
1772 vfitab = _mm_slli_epi32(vfitab,2);
1774 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1775 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1776 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1777 GMX_MM_TRANSPOSE2_PD(Y,F);
1778 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1779 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1780 GMX_MM_TRANSPOSE2_PD(G,H);
1781 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1782 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1783 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq31,FF),_mm_mul_pd(vftabscale,rinv31)));
1787 /* Update vectorial force */
1788 fix3 = _mm_macc_pd(dx31,fscal,fix3);
1789 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
1790 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
1792 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
1793 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
1794 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
1796 /**************************
1797 * CALCULATE INTERACTIONS *
1798 **************************/
1800 r32 = _mm_mul_pd(rsq32,rinv32);
1802 /* Calculate table index by multiplying r with table scale and truncate to integer */
1803 rt = _mm_mul_pd(r32,vftabscale);
1804 vfitab = _mm_cvttpd_epi32(rt);
1806 vfeps = _mm_frcz_pd(rt);
1808 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1810 twovfeps = _mm_add_pd(vfeps,vfeps);
1811 vfitab = _mm_slli_epi32(vfitab,2);
1813 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1814 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1815 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1816 GMX_MM_TRANSPOSE2_PD(Y,F);
1817 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1818 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1819 GMX_MM_TRANSPOSE2_PD(G,H);
1820 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1821 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1822 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq32,FF),_mm_mul_pd(vftabscale,rinv32)));
1826 /* Update vectorial force */
1827 fix3 = _mm_macc_pd(dx32,fscal,fix3);
1828 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
1829 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
1831 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
1832 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
1833 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
1835 /**************************
1836 * CALCULATE INTERACTIONS *
1837 **************************/
1839 r33 = _mm_mul_pd(rsq33,rinv33);
1841 /* Calculate table index by multiplying r with table scale and truncate to integer */
1842 rt = _mm_mul_pd(r33,vftabscale);
1843 vfitab = _mm_cvttpd_epi32(rt);
1845 vfeps = _mm_frcz_pd(rt);
1847 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1849 twovfeps = _mm_add_pd(vfeps,vfeps);
1850 vfitab = _mm_slli_epi32(vfitab,2);
1852 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1853 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1854 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1855 GMX_MM_TRANSPOSE2_PD(Y,F);
1856 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1857 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1858 GMX_MM_TRANSPOSE2_PD(G,H);
1859 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1860 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1861 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq33,FF),_mm_mul_pd(vftabscale,rinv33)));
1865 /* Update vectorial force */
1866 fix3 = _mm_macc_pd(dx33,fscal,fix3);
1867 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
1868 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
1870 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
1871 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
1872 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
1874 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);
1876 /* Inner loop uses 411 flops */
1879 if(jidx<j_index_end)
1883 j_coord_offsetA = DIM*jnrA;
1885 /* load j atom coordinates */
1886 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1887 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1888 &jy2,&jz2,&jx3,&jy3,&jz3);
1890 /* Calculate displacement vector */
1891 dx00 = _mm_sub_pd(ix0,jx0);
1892 dy00 = _mm_sub_pd(iy0,jy0);
1893 dz00 = _mm_sub_pd(iz0,jz0);
1894 dx11 = _mm_sub_pd(ix1,jx1);
1895 dy11 = _mm_sub_pd(iy1,jy1);
1896 dz11 = _mm_sub_pd(iz1,jz1);
1897 dx12 = _mm_sub_pd(ix1,jx2);
1898 dy12 = _mm_sub_pd(iy1,jy2);
1899 dz12 = _mm_sub_pd(iz1,jz2);
1900 dx13 = _mm_sub_pd(ix1,jx3);
1901 dy13 = _mm_sub_pd(iy1,jy3);
1902 dz13 = _mm_sub_pd(iz1,jz3);
1903 dx21 = _mm_sub_pd(ix2,jx1);
1904 dy21 = _mm_sub_pd(iy2,jy1);
1905 dz21 = _mm_sub_pd(iz2,jz1);
1906 dx22 = _mm_sub_pd(ix2,jx2);
1907 dy22 = _mm_sub_pd(iy2,jy2);
1908 dz22 = _mm_sub_pd(iz2,jz2);
1909 dx23 = _mm_sub_pd(ix2,jx3);
1910 dy23 = _mm_sub_pd(iy2,jy3);
1911 dz23 = _mm_sub_pd(iz2,jz3);
1912 dx31 = _mm_sub_pd(ix3,jx1);
1913 dy31 = _mm_sub_pd(iy3,jy1);
1914 dz31 = _mm_sub_pd(iz3,jz1);
1915 dx32 = _mm_sub_pd(ix3,jx2);
1916 dy32 = _mm_sub_pd(iy3,jy2);
1917 dz32 = _mm_sub_pd(iz3,jz2);
1918 dx33 = _mm_sub_pd(ix3,jx3);
1919 dy33 = _mm_sub_pd(iy3,jy3);
1920 dz33 = _mm_sub_pd(iz3,jz3);
1922 /* Calculate squared distance and things based on it */
1923 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1924 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1925 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1926 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1927 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1928 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1929 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1930 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1931 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1932 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1934 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1935 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1936 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1937 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1938 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1939 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1940 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1941 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1942 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1944 rinvsq00 = gmx_mm_inv_pd(rsq00);
1946 fjx0 = _mm_setzero_pd();
1947 fjy0 = _mm_setzero_pd();
1948 fjz0 = _mm_setzero_pd();
1949 fjx1 = _mm_setzero_pd();
1950 fjy1 = _mm_setzero_pd();
1951 fjz1 = _mm_setzero_pd();
1952 fjx2 = _mm_setzero_pd();
1953 fjy2 = _mm_setzero_pd();
1954 fjz2 = _mm_setzero_pd();
1955 fjx3 = _mm_setzero_pd();
1956 fjy3 = _mm_setzero_pd();
1957 fjz3 = _mm_setzero_pd();
1959 /**************************
1960 * CALCULATE INTERACTIONS *
1961 **************************/
1963 /* LENNARD-JONES DISPERSION/REPULSION */
1965 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1966 fvdw = _mm_mul_pd(_mm_msub_pd(c12_00,rinvsix,c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1970 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1972 /* Update vectorial force */
1973 fix0 = _mm_macc_pd(dx00,fscal,fix0);
1974 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
1975 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
1977 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
1978 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
1979 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
1981 /**************************
1982 * CALCULATE INTERACTIONS *
1983 **************************/
1985 r11 = _mm_mul_pd(rsq11,rinv11);
1987 /* Calculate table index by multiplying r with table scale and truncate to integer */
1988 rt = _mm_mul_pd(r11,vftabscale);
1989 vfitab = _mm_cvttpd_epi32(rt);
1991 vfeps = _mm_frcz_pd(rt);
1993 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1995 twovfeps = _mm_add_pd(vfeps,vfeps);
1996 vfitab = _mm_slli_epi32(vfitab,2);
1998 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1999 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2000 F = _mm_setzero_pd();
2001 GMX_MM_TRANSPOSE2_PD(Y,F);
2002 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
2003 H = _mm_setzero_pd();
2004 GMX_MM_TRANSPOSE2_PD(G,H);
2005 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
2006 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
2007 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq11,FF),_mm_mul_pd(vftabscale,rinv11)));
2011 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2013 /* Update vectorial force */
2014 fix1 = _mm_macc_pd(dx11,fscal,fix1);
2015 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
2016 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
2018 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
2019 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
2020 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
2022 /**************************
2023 * CALCULATE INTERACTIONS *
2024 **************************/
2026 r12 = _mm_mul_pd(rsq12,rinv12);
2028 /* Calculate table index by multiplying r with table scale and truncate to integer */
2029 rt = _mm_mul_pd(r12,vftabscale);
2030 vfitab = _mm_cvttpd_epi32(rt);
2032 vfeps = _mm_frcz_pd(rt);
2034 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2036 twovfeps = _mm_add_pd(vfeps,vfeps);
2037 vfitab = _mm_slli_epi32(vfitab,2);
2039 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2040 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2041 F = _mm_setzero_pd();
2042 GMX_MM_TRANSPOSE2_PD(Y,F);
2043 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
2044 H = _mm_setzero_pd();
2045 GMX_MM_TRANSPOSE2_PD(G,H);
2046 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
2047 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
2048 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq12,FF),_mm_mul_pd(vftabscale,rinv12)));
2052 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2054 /* Update vectorial force */
2055 fix1 = _mm_macc_pd(dx12,fscal,fix1);
2056 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
2057 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
2059 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
2060 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
2061 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
2063 /**************************
2064 * CALCULATE INTERACTIONS *
2065 **************************/
2067 r13 = _mm_mul_pd(rsq13,rinv13);
2069 /* Calculate table index by multiplying r with table scale and truncate to integer */
2070 rt = _mm_mul_pd(r13,vftabscale);
2071 vfitab = _mm_cvttpd_epi32(rt);
2073 vfeps = _mm_frcz_pd(rt);
2075 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2077 twovfeps = _mm_add_pd(vfeps,vfeps);
2078 vfitab = _mm_slli_epi32(vfitab,2);
2080 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2081 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2082 F = _mm_setzero_pd();
2083 GMX_MM_TRANSPOSE2_PD(Y,F);
2084 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
2085 H = _mm_setzero_pd();
2086 GMX_MM_TRANSPOSE2_PD(G,H);
2087 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
2088 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
2089 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq13,FF),_mm_mul_pd(vftabscale,rinv13)));
2093 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2095 /* Update vectorial force */
2096 fix1 = _mm_macc_pd(dx13,fscal,fix1);
2097 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
2098 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
2100 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
2101 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
2102 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
2104 /**************************
2105 * CALCULATE INTERACTIONS *
2106 **************************/
2108 r21 = _mm_mul_pd(rsq21,rinv21);
2110 /* Calculate table index by multiplying r with table scale and truncate to integer */
2111 rt = _mm_mul_pd(r21,vftabscale);
2112 vfitab = _mm_cvttpd_epi32(rt);
2114 vfeps = _mm_frcz_pd(rt);
2116 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2118 twovfeps = _mm_add_pd(vfeps,vfeps);
2119 vfitab = _mm_slli_epi32(vfitab,2);
2121 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2122 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2123 F = _mm_setzero_pd();
2124 GMX_MM_TRANSPOSE2_PD(Y,F);
2125 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
2126 H = _mm_setzero_pd();
2127 GMX_MM_TRANSPOSE2_PD(G,H);
2128 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
2129 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
2130 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq21,FF),_mm_mul_pd(vftabscale,rinv21)));
2134 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2136 /* Update vectorial force */
2137 fix2 = _mm_macc_pd(dx21,fscal,fix2);
2138 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
2139 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
2141 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
2142 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
2143 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
2145 /**************************
2146 * CALCULATE INTERACTIONS *
2147 **************************/
2149 r22 = _mm_mul_pd(rsq22,rinv22);
2151 /* Calculate table index by multiplying r with table scale and truncate to integer */
2152 rt = _mm_mul_pd(r22,vftabscale);
2153 vfitab = _mm_cvttpd_epi32(rt);
2155 vfeps = _mm_frcz_pd(rt);
2157 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2159 twovfeps = _mm_add_pd(vfeps,vfeps);
2160 vfitab = _mm_slli_epi32(vfitab,2);
2162 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2163 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2164 F = _mm_setzero_pd();
2165 GMX_MM_TRANSPOSE2_PD(Y,F);
2166 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
2167 H = _mm_setzero_pd();
2168 GMX_MM_TRANSPOSE2_PD(G,H);
2169 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
2170 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
2171 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq22,FF),_mm_mul_pd(vftabscale,rinv22)));
2175 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2177 /* Update vectorial force */
2178 fix2 = _mm_macc_pd(dx22,fscal,fix2);
2179 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
2180 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
2182 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
2183 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
2184 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
2186 /**************************
2187 * CALCULATE INTERACTIONS *
2188 **************************/
2190 r23 = _mm_mul_pd(rsq23,rinv23);
2192 /* Calculate table index by multiplying r with table scale and truncate to integer */
2193 rt = _mm_mul_pd(r23,vftabscale);
2194 vfitab = _mm_cvttpd_epi32(rt);
2196 vfeps = _mm_frcz_pd(rt);
2198 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2200 twovfeps = _mm_add_pd(vfeps,vfeps);
2201 vfitab = _mm_slli_epi32(vfitab,2);
2203 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2204 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2205 F = _mm_setzero_pd();
2206 GMX_MM_TRANSPOSE2_PD(Y,F);
2207 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
2208 H = _mm_setzero_pd();
2209 GMX_MM_TRANSPOSE2_PD(G,H);
2210 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
2211 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
2212 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq23,FF),_mm_mul_pd(vftabscale,rinv23)));
2216 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2218 /* Update vectorial force */
2219 fix2 = _mm_macc_pd(dx23,fscal,fix2);
2220 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
2221 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
2223 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
2224 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
2225 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
2227 /**************************
2228 * CALCULATE INTERACTIONS *
2229 **************************/
2231 r31 = _mm_mul_pd(rsq31,rinv31);
2233 /* Calculate table index by multiplying r with table scale and truncate to integer */
2234 rt = _mm_mul_pd(r31,vftabscale);
2235 vfitab = _mm_cvttpd_epi32(rt);
2237 vfeps = _mm_frcz_pd(rt);
2239 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2241 twovfeps = _mm_add_pd(vfeps,vfeps);
2242 vfitab = _mm_slli_epi32(vfitab,2);
2244 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2245 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2246 F = _mm_setzero_pd();
2247 GMX_MM_TRANSPOSE2_PD(Y,F);
2248 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
2249 H = _mm_setzero_pd();
2250 GMX_MM_TRANSPOSE2_PD(G,H);
2251 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
2252 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
2253 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq31,FF),_mm_mul_pd(vftabscale,rinv31)));
2257 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2259 /* Update vectorial force */
2260 fix3 = _mm_macc_pd(dx31,fscal,fix3);
2261 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
2262 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
2264 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
2265 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
2266 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
2268 /**************************
2269 * CALCULATE INTERACTIONS *
2270 **************************/
2272 r32 = _mm_mul_pd(rsq32,rinv32);
2274 /* Calculate table index by multiplying r with table scale and truncate to integer */
2275 rt = _mm_mul_pd(r32,vftabscale);
2276 vfitab = _mm_cvttpd_epi32(rt);
2278 vfeps = _mm_frcz_pd(rt);
2280 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2282 twovfeps = _mm_add_pd(vfeps,vfeps);
2283 vfitab = _mm_slli_epi32(vfitab,2);
2285 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2286 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2287 F = _mm_setzero_pd();
2288 GMX_MM_TRANSPOSE2_PD(Y,F);
2289 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
2290 H = _mm_setzero_pd();
2291 GMX_MM_TRANSPOSE2_PD(G,H);
2292 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
2293 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
2294 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq32,FF),_mm_mul_pd(vftabscale,rinv32)));
2298 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2300 /* Update vectorial force */
2301 fix3 = _mm_macc_pd(dx32,fscal,fix3);
2302 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
2303 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
2305 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
2306 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
2307 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
2309 /**************************
2310 * CALCULATE INTERACTIONS *
2311 **************************/
2313 r33 = _mm_mul_pd(rsq33,rinv33);
2315 /* Calculate table index by multiplying r with table scale and truncate to integer */
2316 rt = _mm_mul_pd(r33,vftabscale);
2317 vfitab = _mm_cvttpd_epi32(rt);
2319 vfeps = _mm_frcz_pd(rt);
2321 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2323 twovfeps = _mm_add_pd(vfeps,vfeps);
2324 vfitab = _mm_slli_epi32(vfitab,2);
2326 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2327 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2328 F = _mm_setzero_pd();
2329 GMX_MM_TRANSPOSE2_PD(Y,F);
2330 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
2331 H = _mm_setzero_pd();
2332 GMX_MM_TRANSPOSE2_PD(G,H);
2333 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
2334 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
2335 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq33,FF),_mm_mul_pd(vftabscale,rinv33)));
2339 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2341 /* Update vectorial force */
2342 fix3 = _mm_macc_pd(dx33,fscal,fix3);
2343 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
2344 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
2346 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
2347 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
2348 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
2350 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2352 /* Inner loop uses 411 flops */
2355 /* End of innermost loop */
2357 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2358 f+i_coord_offset,fshift+i_shift_offset);
2360 /* Increment number of inner iterations */
2361 inneriter += j_index_end - j_index_start;
2363 /* Outer loop uses 24 flops */
2366 /* Increment number of outer iterations */
2369 /* Update outer/inner flops */
2371 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*411);