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_ElecCoul_VdwCSTab_GeomW4W4_VF_avx_128_fma_double
38 * Electrostatics interaction: Coulomb
39 * VdW interaction: CubicSplineTable
40 * Geometry: Water4-Water4
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecCoul_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;
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_vdw->data;
126 vftabscale = _mm_set1_pd(kernel_data->table_vdw->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 rinv00 = gmx_mm_invsqrt_pd(rsq00);
254 rinv11 = gmx_mm_invsqrt_pd(rsq11);
255 rinv12 = gmx_mm_invsqrt_pd(rsq12);
256 rinv13 = gmx_mm_invsqrt_pd(rsq13);
257 rinv21 = gmx_mm_invsqrt_pd(rsq21);
258 rinv22 = gmx_mm_invsqrt_pd(rsq22);
259 rinv23 = gmx_mm_invsqrt_pd(rsq23);
260 rinv31 = gmx_mm_invsqrt_pd(rsq31);
261 rinv32 = gmx_mm_invsqrt_pd(rsq32);
262 rinv33 = gmx_mm_invsqrt_pd(rsq33);
264 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
265 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
266 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
267 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
268 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
269 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
270 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
271 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
272 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
274 fjx0 = _mm_setzero_pd();
275 fjy0 = _mm_setzero_pd();
276 fjz0 = _mm_setzero_pd();
277 fjx1 = _mm_setzero_pd();
278 fjy1 = _mm_setzero_pd();
279 fjz1 = _mm_setzero_pd();
280 fjx2 = _mm_setzero_pd();
281 fjy2 = _mm_setzero_pd();
282 fjz2 = _mm_setzero_pd();
283 fjx3 = _mm_setzero_pd();
284 fjy3 = _mm_setzero_pd();
285 fjz3 = _mm_setzero_pd();
287 /**************************
288 * CALCULATE INTERACTIONS *
289 **************************/
291 r00 = _mm_mul_pd(rsq00,rinv00);
293 /* Calculate table index by multiplying r with table scale and truncate to integer */
294 rt = _mm_mul_pd(r00,vftabscale);
295 vfitab = _mm_cvttpd_epi32(rt);
297 vfeps = _mm_frcz_pd(rt);
299 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
301 twovfeps = _mm_add_pd(vfeps,vfeps);
302 vfitab = _mm_slli_epi32(vfitab,3);
304 /* CUBIC SPLINE TABLE DISPERSION */
305 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
306 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
307 GMX_MM_TRANSPOSE2_PD(Y,F);
308 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
309 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
310 GMX_MM_TRANSPOSE2_PD(G,H);
311 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
312 VV = _mm_macc_pd(vfeps,Fp,Y);
313 vvdw6 = _mm_mul_pd(c6_00,VV);
314 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
315 fvdw6 = _mm_mul_pd(c6_00,FF);
317 /* CUBIC SPLINE TABLE REPULSION */
318 vfitab = _mm_add_epi32(vfitab,ifour);
319 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
320 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
321 GMX_MM_TRANSPOSE2_PD(Y,F);
322 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
323 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
324 GMX_MM_TRANSPOSE2_PD(G,H);
325 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
326 VV = _mm_macc_pd(vfeps,Fp,Y);
327 vvdw12 = _mm_mul_pd(c12_00,VV);
328 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
329 fvdw12 = _mm_mul_pd(c12_00,FF);
330 vvdw = _mm_add_pd(vvdw12,vvdw6);
331 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
333 /* Update potential sum for this i atom from the interaction with this j atom. */
334 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
338 /* Update vectorial force */
339 fix0 = _mm_macc_pd(dx00,fscal,fix0);
340 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
341 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
343 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
344 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
345 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
347 /**************************
348 * CALCULATE INTERACTIONS *
349 **************************/
351 /* COULOMB ELECTROSTATICS */
352 velec = _mm_mul_pd(qq11,rinv11);
353 felec = _mm_mul_pd(velec,rinvsq11);
355 /* Update potential sum for this i atom from the interaction with this j atom. */
356 velecsum = _mm_add_pd(velecsum,velec);
360 /* Update vectorial force */
361 fix1 = _mm_macc_pd(dx11,fscal,fix1);
362 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
363 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
365 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
366 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
367 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
369 /**************************
370 * CALCULATE INTERACTIONS *
371 **************************/
373 /* COULOMB ELECTROSTATICS */
374 velec = _mm_mul_pd(qq12,rinv12);
375 felec = _mm_mul_pd(velec,rinvsq12);
377 /* Update potential sum for this i atom from the interaction with this j atom. */
378 velecsum = _mm_add_pd(velecsum,velec);
382 /* Update vectorial force */
383 fix1 = _mm_macc_pd(dx12,fscal,fix1);
384 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
385 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
387 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
388 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
389 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
391 /**************************
392 * CALCULATE INTERACTIONS *
393 **************************/
395 /* COULOMB ELECTROSTATICS */
396 velec = _mm_mul_pd(qq13,rinv13);
397 felec = _mm_mul_pd(velec,rinvsq13);
399 /* Update potential sum for this i atom from the interaction with this j atom. */
400 velecsum = _mm_add_pd(velecsum,velec);
404 /* Update vectorial force */
405 fix1 = _mm_macc_pd(dx13,fscal,fix1);
406 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
407 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
409 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
410 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
411 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
413 /**************************
414 * CALCULATE INTERACTIONS *
415 **************************/
417 /* COULOMB ELECTROSTATICS */
418 velec = _mm_mul_pd(qq21,rinv21);
419 felec = _mm_mul_pd(velec,rinvsq21);
421 /* Update potential sum for this i atom from the interaction with this j atom. */
422 velecsum = _mm_add_pd(velecsum,velec);
426 /* Update vectorial force */
427 fix2 = _mm_macc_pd(dx21,fscal,fix2);
428 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
429 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
431 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
432 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
433 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
435 /**************************
436 * CALCULATE INTERACTIONS *
437 **************************/
439 /* COULOMB ELECTROSTATICS */
440 velec = _mm_mul_pd(qq22,rinv22);
441 felec = _mm_mul_pd(velec,rinvsq22);
443 /* Update potential sum for this i atom from the interaction with this j atom. */
444 velecsum = _mm_add_pd(velecsum,velec);
448 /* Update vectorial force */
449 fix2 = _mm_macc_pd(dx22,fscal,fix2);
450 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
451 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
453 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
454 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
455 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
457 /**************************
458 * CALCULATE INTERACTIONS *
459 **************************/
461 /* COULOMB ELECTROSTATICS */
462 velec = _mm_mul_pd(qq23,rinv23);
463 felec = _mm_mul_pd(velec,rinvsq23);
465 /* Update potential sum for this i atom from the interaction with this j atom. */
466 velecsum = _mm_add_pd(velecsum,velec);
470 /* Update vectorial force */
471 fix2 = _mm_macc_pd(dx23,fscal,fix2);
472 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
473 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
475 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
476 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
477 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
479 /**************************
480 * CALCULATE INTERACTIONS *
481 **************************/
483 /* COULOMB ELECTROSTATICS */
484 velec = _mm_mul_pd(qq31,rinv31);
485 felec = _mm_mul_pd(velec,rinvsq31);
487 /* Update potential sum for this i atom from the interaction with this j atom. */
488 velecsum = _mm_add_pd(velecsum,velec);
492 /* Update vectorial force */
493 fix3 = _mm_macc_pd(dx31,fscal,fix3);
494 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
495 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
497 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
498 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
499 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
501 /**************************
502 * CALCULATE INTERACTIONS *
503 **************************/
505 /* COULOMB ELECTROSTATICS */
506 velec = _mm_mul_pd(qq32,rinv32);
507 felec = _mm_mul_pd(velec,rinvsq32);
509 /* Update potential sum for this i atom from the interaction with this j atom. */
510 velecsum = _mm_add_pd(velecsum,velec);
514 /* Update vectorial force */
515 fix3 = _mm_macc_pd(dx32,fscal,fix3);
516 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
517 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
519 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
520 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
521 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
523 /**************************
524 * CALCULATE INTERACTIONS *
525 **************************/
527 /* COULOMB ELECTROSTATICS */
528 velec = _mm_mul_pd(qq33,rinv33);
529 felec = _mm_mul_pd(velec,rinvsq33);
531 /* Update potential sum for this i atom from the interaction with this j atom. */
532 velecsum = _mm_add_pd(velecsum,velec);
536 /* Update vectorial force */
537 fix3 = _mm_macc_pd(dx33,fscal,fix3);
538 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
539 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
541 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
542 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
543 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
545 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);
547 /* Inner loop uses 341 flops */
554 j_coord_offsetA = DIM*jnrA;
556 /* load j atom coordinates */
557 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
558 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
559 &jy2,&jz2,&jx3,&jy3,&jz3);
561 /* Calculate displacement vector */
562 dx00 = _mm_sub_pd(ix0,jx0);
563 dy00 = _mm_sub_pd(iy0,jy0);
564 dz00 = _mm_sub_pd(iz0,jz0);
565 dx11 = _mm_sub_pd(ix1,jx1);
566 dy11 = _mm_sub_pd(iy1,jy1);
567 dz11 = _mm_sub_pd(iz1,jz1);
568 dx12 = _mm_sub_pd(ix1,jx2);
569 dy12 = _mm_sub_pd(iy1,jy2);
570 dz12 = _mm_sub_pd(iz1,jz2);
571 dx13 = _mm_sub_pd(ix1,jx3);
572 dy13 = _mm_sub_pd(iy1,jy3);
573 dz13 = _mm_sub_pd(iz1,jz3);
574 dx21 = _mm_sub_pd(ix2,jx1);
575 dy21 = _mm_sub_pd(iy2,jy1);
576 dz21 = _mm_sub_pd(iz2,jz1);
577 dx22 = _mm_sub_pd(ix2,jx2);
578 dy22 = _mm_sub_pd(iy2,jy2);
579 dz22 = _mm_sub_pd(iz2,jz2);
580 dx23 = _mm_sub_pd(ix2,jx3);
581 dy23 = _mm_sub_pd(iy2,jy3);
582 dz23 = _mm_sub_pd(iz2,jz3);
583 dx31 = _mm_sub_pd(ix3,jx1);
584 dy31 = _mm_sub_pd(iy3,jy1);
585 dz31 = _mm_sub_pd(iz3,jz1);
586 dx32 = _mm_sub_pd(ix3,jx2);
587 dy32 = _mm_sub_pd(iy3,jy2);
588 dz32 = _mm_sub_pd(iz3,jz2);
589 dx33 = _mm_sub_pd(ix3,jx3);
590 dy33 = _mm_sub_pd(iy3,jy3);
591 dz33 = _mm_sub_pd(iz3,jz3);
593 /* Calculate squared distance and things based on it */
594 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
595 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
596 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
597 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
598 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
599 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
600 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
601 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
602 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
603 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
605 rinv00 = gmx_mm_invsqrt_pd(rsq00);
606 rinv11 = gmx_mm_invsqrt_pd(rsq11);
607 rinv12 = gmx_mm_invsqrt_pd(rsq12);
608 rinv13 = gmx_mm_invsqrt_pd(rsq13);
609 rinv21 = gmx_mm_invsqrt_pd(rsq21);
610 rinv22 = gmx_mm_invsqrt_pd(rsq22);
611 rinv23 = gmx_mm_invsqrt_pd(rsq23);
612 rinv31 = gmx_mm_invsqrt_pd(rsq31);
613 rinv32 = gmx_mm_invsqrt_pd(rsq32);
614 rinv33 = gmx_mm_invsqrt_pd(rsq33);
616 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
617 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
618 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
619 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
620 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
621 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
622 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
623 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
624 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
626 fjx0 = _mm_setzero_pd();
627 fjy0 = _mm_setzero_pd();
628 fjz0 = _mm_setzero_pd();
629 fjx1 = _mm_setzero_pd();
630 fjy1 = _mm_setzero_pd();
631 fjz1 = _mm_setzero_pd();
632 fjx2 = _mm_setzero_pd();
633 fjy2 = _mm_setzero_pd();
634 fjz2 = _mm_setzero_pd();
635 fjx3 = _mm_setzero_pd();
636 fjy3 = _mm_setzero_pd();
637 fjz3 = _mm_setzero_pd();
639 /**************************
640 * CALCULATE INTERACTIONS *
641 **************************/
643 r00 = _mm_mul_pd(rsq00,rinv00);
645 /* Calculate table index by multiplying r with table scale and truncate to integer */
646 rt = _mm_mul_pd(r00,vftabscale);
647 vfitab = _mm_cvttpd_epi32(rt);
649 vfeps = _mm_frcz_pd(rt);
651 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
653 twovfeps = _mm_add_pd(vfeps,vfeps);
654 vfitab = _mm_slli_epi32(vfitab,3);
656 /* CUBIC SPLINE TABLE DISPERSION */
657 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
658 F = _mm_setzero_pd();
659 GMX_MM_TRANSPOSE2_PD(Y,F);
660 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
661 H = _mm_setzero_pd();
662 GMX_MM_TRANSPOSE2_PD(G,H);
663 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
664 VV = _mm_macc_pd(vfeps,Fp,Y);
665 vvdw6 = _mm_mul_pd(c6_00,VV);
666 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
667 fvdw6 = _mm_mul_pd(c6_00,FF);
669 /* CUBIC SPLINE TABLE REPULSION */
670 vfitab = _mm_add_epi32(vfitab,ifour);
671 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
672 F = _mm_setzero_pd();
673 GMX_MM_TRANSPOSE2_PD(Y,F);
674 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
675 H = _mm_setzero_pd();
676 GMX_MM_TRANSPOSE2_PD(G,H);
677 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
678 VV = _mm_macc_pd(vfeps,Fp,Y);
679 vvdw12 = _mm_mul_pd(c12_00,VV);
680 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
681 fvdw12 = _mm_mul_pd(c12_00,FF);
682 vvdw = _mm_add_pd(vvdw12,vvdw6);
683 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
685 /* Update potential sum for this i atom from the interaction with this j atom. */
686 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
687 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
691 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
693 /* Update vectorial force */
694 fix0 = _mm_macc_pd(dx00,fscal,fix0);
695 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
696 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
698 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
699 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
700 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
702 /**************************
703 * CALCULATE INTERACTIONS *
704 **************************/
706 /* COULOMB ELECTROSTATICS */
707 velec = _mm_mul_pd(qq11,rinv11);
708 felec = _mm_mul_pd(velec,rinvsq11);
710 /* Update potential sum for this i atom from the interaction with this j atom. */
711 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
712 velecsum = _mm_add_pd(velecsum,velec);
716 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
718 /* Update vectorial force */
719 fix1 = _mm_macc_pd(dx11,fscal,fix1);
720 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
721 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
723 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
724 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
725 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
727 /**************************
728 * CALCULATE INTERACTIONS *
729 **************************/
731 /* COULOMB ELECTROSTATICS */
732 velec = _mm_mul_pd(qq12,rinv12);
733 felec = _mm_mul_pd(velec,rinvsq12);
735 /* Update potential sum for this i atom from the interaction with this j atom. */
736 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
737 velecsum = _mm_add_pd(velecsum,velec);
741 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
743 /* Update vectorial force */
744 fix1 = _mm_macc_pd(dx12,fscal,fix1);
745 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
746 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
748 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
749 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
750 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
752 /**************************
753 * CALCULATE INTERACTIONS *
754 **************************/
756 /* COULOMB ELECTROSTATICS */
757 velec = _mm_mul_pd(qq13,rinv13);
758 felec = _mm_mul_pd(velec,rinvsq13);
760 /* Update potential sum for this i atom from the interaction with this j atom. */
761 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
762 velecsum = _mm_add_pd(velecsum,velec);
766 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
768 /* Update vectorial force */
769 fix1 = _mm_macc_pd(dx13,fscal,fix1);
770 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
771 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
773 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
774 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
775 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
777 /**************************
778 * CALCULATE INTERACTIONS *
779 **************************/
781 /* COULOMB ELECTROSTATICS */
782 velec = _mm_mul_pd(qq21,rinv21);
783 felec = _mm_mul_pd(velec,rinvsq21);
785 /* Update potential sum for this i atom from the interaction with this j atom. */
786 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
787 velecsum = _mm_add_pd(velecsum,velec);
791 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
793 /* Update vectorial force */
794 fix2 = _mm_macc_pd(dx21,fscal,fix2);
795 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
796 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
798 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
799 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
800 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
802 /**************************
803 * CALCULATE INTERACTIONS *
804 **************************/
806 /* COULOMB ELECTROSTATICS */
807 velec = _mm_mul_pd(qq22,rinv22);
808 felec = _mm_mul_pd(velec,rinvsq22);
810 /* Update potential sum for this i atom from the interaction with this j atom. */
811 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
812 velecsum = _mm_add_pd(velecsum,velec);
816 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
818 /* Update vectorial force */
819 fix2 = _mm_macc_pd(dx22,fscal,fix2);
820 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
821 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
823 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
824 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
825 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
827 /**************************
828 * CALCULATE INTERACTIONS *
829 **************************/
831 /* COULOMB ELECTROSTATICS */
832 velec = _mm_mul_pd(qq23,rinv23);
833 felec = _mm_mul_pd(velec,rinvsq23);
835 /* Update potential sum for this i atom from the interaction with this j atom. */
836 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
837 velecsum = _mm_add_pd(velecsum,velec);
841 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
843 /* Update vectorial force */
844 fix2 = _mm_macc_pd(dx23,fscal,fix2);
845 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
846 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
848 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
849 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
850 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
852 /**************************
853 * CALCULATE INTERACTIONS *
854 **************************/
856 /* COULOMB ELECTROSTATICS */
857 velec = _mm_mul_pd(qq31,rinv31);
858 felec = _mm_mul_pd(velec,rinvsq31);
860 /* Update potential sum for this i atom from the interaction with this j atom. */
861 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
862 velecsum = _mm_add_pd(velecsum,velec);
866 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
868 /* Update vectorial force */
869 fix3 = _mm_macc_pd(dx31,fscal,fix3);
870 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
871 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
873 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
874 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
875 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
877 /**************************
878 * CALCULATE INTERACTIONS *
879 **************************/
881 /* COULOMB ELECTROSTATICS */
882 velec = _mm_mul_pd(qq32,rinv32);
883 felec = _mm_mul_pd(velec,rinvsq32);
885 /* Update potential sum for this i atom from the interaction with this j atom. */
886 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
887 velecsum = _mm_add_pd(velecsum,velec);
891 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
893 /* Update vectorial force */
894 fix3 = _mm_macc_pd(dx32,fscal,fix3);
895 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
896 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
898 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
899 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
900 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
902 /**************************
903 * CALCULATE INTERACTIONS *
904 **************************/
906 /* COULOMB ELECTROSTATICS */
907 velec = _mm_mul_pd(qq33,rinv33);
908 felec = _mm_mul_pd(velec,rinvsq33);
910 /* Update potential sum for this i atom from the interaction with this j atom. */
911 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
912 velecsum = _mm_add_pd(velecsum,velec);
916 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
918 /* Update vectorial force */
919 fix3 = _mm_macc_pd(dx33,fscal,fix3);
920 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
921 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
923 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
924 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
925 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
927 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
929 /* Inner loop uses 341 flops */
932 /* End of innermost loop */
934 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
935 f+i_coord_offset,fshift+i_shift_offset);
938 /* Update potential energies */
939 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
940 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
942 /* Increment number of inner iterations */
943 inneriter += j_index_end - j_index_start;
945 /* Outer loop uses 26 flops */
948 /* Increment number of outer iterations */
951 /* Update outer/inner flops */
953 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*341);
956 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_F_avx_128_fma_double
957 * Electrostatics interaction: Coulomb
958 * VdW interaction: CubicSplineTable
959 * Geometry: Water4-Water4
960 * Calculate force/pot: Force
963 nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_F_avx_128_fma_double
964 (t_nblist * gmx_restrict nlist,
965 rvec * gmx_restrict xx,
966 rvec * gmx_restrict ff,
967 t_forcerec * gmx_restrict fr,
968 t_mdatoms * gmx_restrict mdatoms,
969 nb_kernel_data_t * gmx_restrict kernel_data,
970 t_nrnb * gmx_restrict nrnb)
972 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
973 * just 0 for non-waters.
974 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
975 * jnr indices corresponding to data put in the four positions in the SIMD register.
977 int i_shift_offset,i_coord_offset,outeriter,inneriter;
978 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
980 int j_coord_offsetA,j_coord_offsetB;
981 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
983 real *shiftvec,*fshift,*x,*f;
984 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
986 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
988 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
990 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
992 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
993 int vdwjidx0A,vdwjidx0B;
994 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
995 int vdwjidx1A,vdwjidx1B;
996 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
997 int vdwjidx2A,vdwjidx2B;
998 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
999 int vdwjidx3A,vdwjidx3B;
1000 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1001 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1002 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1003 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1004 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1005 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1006 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1007 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1008 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1009 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1010 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1011 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
1014 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1017 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
1018 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
1020 __m128i ifour = _mm_set1_epi32(4);
1021 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
1023 __m128d dummy_mask,cutoff_mask;
1024 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1025 __m128d one = _mm_set1_pd(1.0);
1026 __m128d two = _mm_set1_pd(2.0);
1032 jindex = nlist->jindex;
1034 shiftidx = nlist->shift;
1036 shiftvec = fr->shift_vec[0];
1037 fshift = fr->fshift[0];
1038 facel = _mm_set1_pd(fr->epsfac);
1039 charge = mdatoms->chargeA;
1040 nvdwtype = fr->ntype;
1041 vdwparam = fr->nbfp;
1042 vdwtype = mdatoms->typeA;
1044 vftab = kernel_data->table_vdw->data;
1045 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
1047 /* Setup water-specific parameters */
1048 inr = nlist->iinr[0];
1049 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1050 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1051 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
1052 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1054 jq1 = _mm_set1_pd(charge[inr+1]);
1055 jq2 = _mm_set1_pd(charge[inr+2]);
1056 jq3 = _mm_set1_pd(charge[inr+3]);
1057 vdwjidx0A = 2*vdwtype[inr+0];
1058 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1059 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1060 qq11 = _mm_mul_pd(iq1,jq1);
1061 qq12 = _mm_mul_pd(iq1,jq2);
1062 qq13 = _mm_mul_pd(iq1,jq3);
1063 qq21 = _mm_mul_pd(iq2,jq1);
1064 qq22 = _mm_mul_pd(iq2,jq2);
1065 qq23 = _mm_mul_pd(iq2,jq3);
1066 qq31 = _mm_mul_pd(iq3,jq1);
1067 qq32 = _mm_mul_pd(iq3,jq2);
1068 qq33 = _mm_mul_pd(iq3,jq3);
1070 /* Avoid stupid compiler warnings */
1072 j_coord_offsetA = 0;
1073 j_coord_offsetB = 0;
1078 /* Start outer loop over neighborlists */
1079 for(iidx=0; iidx<nri; iidx++)
1081 /* Load shift vector for this list */
1082 i_shift_offset = DIM*shiftidx[iidx];
1084 /* Load limits for loop over neighbors */
1085 j_index_start = jindex[iidx];
1086 j_index_end = jindex[iidx+1];
1088 /* Get outer coordinate index */
1090 i_coord_offset = DIM*inr;
1092 /* Load i particle coords and add shift vector */
1093 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1094 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1096 fix0 = _mm_setzero_pd();
1097 fiy0 = _mm_setzero_pd();
1098 fiz0 = _mm_setzero_pd();
1099 fix1 = _mm_setzero_pd();
1100 fiy1 = _mm_setzero_pd();
1101 fiz1 = _mm_setzero_pd();
1102 fix2 = _mm_setzero_pd();
1103 fiy2 = _mm_setzero_pd();
1104 fiz2 = _mm_setzero_pd();
1105 fix3 = _mm_setzero_pd();
1106 fiy3 = _mm_setzero_pd();
1107 fiz3 = _mm_setzero_pd();
1109 /* Start inner kernel loop */
1110 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1113 /* Get j neighbor index, and coordinate index */
1115 jnrB = jjnr[jidx+1];
1116 j_coord_offsetA = DIM*jnrA;
1117 j_coord_offsetB = DIM*jnrB;
1119 /* load j atom coordinates */
1120 gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1121 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1122 &jy2,&jz2,&jx3,&jy3,&jz3);
1124 /* Calculate displacement vector */
1125 dx00 = _mm_sub_pd(ix0,jx0);
1126 dy00 = _mm_sub_pd(iy0,jy0);
1127 dz00 = _mm_sub_pd(iz0,jz0);
1128 dx11 = _mm_sub_pd(ix1,jx1);
1129 dy11 = _mm_sub_pd(iy1,jy1);
1130 dz11 = _mm_sub_pd(iz1,jz1);
1131 dx12 = _mm_sub_pd(ix1,jx2);
1132 dy12 = _mm_sub_pd(iy1,jy2);
1133 dz12 = _mm_sub_pd(iz1,jz2);
1134 dx13 = _mm_sub_pd(ix1,jx3);
1135 dy13 = _mm_sub_pd(iy1,jy3);
1136 dz13 = _mm_sub_pd(iz1,jz3);
1137 dx21 = _mm_sub_pd(ix2,jx1);
1138 dy21 = _mm_sub_pd(iy2,jy1);
1139 dz21 = _mm_sub_pd(iz2,jz1);
1140 dx22 = _mm_sub_pd(ix2,jx2);
1141 dy22 = _mm_sub_pd(iy2,jy2);
1142 dz22 = _mm_sub_pd(iz2,jz2);
1143 dx23 = _mm_sub_pd(ix2,jx3);
1144 dy23 = _mm_sub_pd(iy2,jy3);
1145 dz23 = _mm_sub_pd(iz2,jz3);
1146 dx31 = _mm_sub_pd(ix3,jx1);
1147 dy31 = _mm_sub_pd(iy3,jy1);
1148 dz31 = _mm_sub_pd(iz3,jz1);
1149 dx32 = _mm_sub_pd(ix3,jx2);
1150 dy32 = _mm_sub_pd(iy3,jy2);
1151 dz32 = _mm_sub_pd(iz3,jz2);
1152 dx33 = _mm_sub_pd(ix3,jx3);
1153 dy33 = _mm_sub_pd(iy3,jy3);
1154 dz33 = _mm_sub_pd(iz3,jz3);
1156 /* Calculate squared distance and things based on it */
1157 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1158 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1159 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1160 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1161 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1162 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1163 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1164 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1165 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1166 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1168 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1169 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1170 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1171 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1172 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1173 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1174 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1175 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1176 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1177 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1179 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1180 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1181 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1182 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1183 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1184 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1185 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1186 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1187 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1189 fjx0 = _mm_setzero_pd();
1190 fjy0 = _mm_setzero_pd();
1191 fjz0 = _mm_setzero_pd();
1192 fjx1 = _mm_setzero_pd();
1193 fjy1 = _mm_setzero_pd();
1194 fjz1 = _mm_setzero_pd();
1195 fjx2 = _mm_setzero_pd();
1196 fjy2 = _mm_setzero_pd();
1197 fjz2 = _mm_setzero_pd();
1198 fjx3 = _mm_setzero_pd();
1199 fjy3 = _mm_setzero_pd();
1200 fjz3 = _mm_setzero_pd();
1202 /**************************
1203 * CALCULATE INTERACTIONS *
1204 **************************/
1206 r00 = _mm_mul_pd(rsq00,rinv00);
1208 /* Calculate table index by multiplying r with table scale and truncate to integer */
1209 rt = _mm_mul_pd(r00,vftabscale);
1210 vfitab = _mm_cvttpd_epi32(rt);
1212 vfeps = _mm_frcz_pd(rt);
1214 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1216 twovfeps = _mm_add_pd(vfeps,vfeps);
1217 vfitab = _mm_slli_epi32(vfitab,3);
1219 /* CUBIC SPLINE TABLE DISPERSION */
1220 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1221 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1222 GMX_MM_TRANSPOSE2_PD(Y,F);
1223 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1224 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1225 GMX_MM_TRANSPOSE2_PD(G,H);
1226 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
1227 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
1228 fvdw6 = _mm_mul_pd(c6_00,FF);
1230 /* CUBIC SPLINE TABLE REPULSION */
1231 vfitab = _mm_add_epi32(vfitab,ifour);
1232 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1233 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1234 GMX_MM_TRANSPOSE2_PD(Y,F);
1235 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1236 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1237 GMX_MM_TRANSPOSE2_PD(G,H);
1238 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
1239 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
1240 fvdw12 = _mm_mul_pd(c12_00,FF);
1241 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
1245 /* Update vectorial force */
1246 fix0 = _mm_macc_pd(dx00,fscal,fix0);
1247 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
1248 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
1250 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
1251 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
1252 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
1254 /**************************
1255 * CALCULATE INTERACTIONS *
1256 **************************/
1258 /* COULOMB ELECTROSTATICS */
1259 velec = _mm_mul_pd(qq11,rinv11);
1260 felec = _mm_mul_pd(velec,rinvsq11);
1264 /* Update vectorial force */
1265 fix1 = _mm_macc_pd(dx11,fscal,fix1);
1266 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
1267 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
1269 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
1270 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
1271 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
1273 /**************************
1274 * CALCULATE INTERACTIONS *
1275 **************************/
1277 /* COULOMB ELECTROSTATICS */
1278 velec = _mm_mul_pd(qq12,rinv12);
1279 felec = _mm_mul_pd(velec,rinvsq12);
1283 /* Update vectorial force */
1284 fix1 = _mm_macc_pd(dx12,fscal,fix1);
1285 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
1286 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
1288 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
1289 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
1290 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
1292 /**************************
1293 * CALCULATE INTERACTIONS *
1294 **************************/
1296 /* COULOMB ELECTROSTATICS */
1297 velec = _mm_mul_pd(qq13,rinv13);
1298 felec = _mm_mul_pd(velec,rinvsq13);
1302 /* Update vectorial force */
1303 fix1 = _mm_macc_pd(dx13,fscal,fix1);
1304 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
1305 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
1307 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
1308 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
1309 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
1311 /**************************
1312 * CALCULATE INTERACTIONS *
1313 **************************/
1315 /* COULOMB ELECTROSTATICS */
1316 velec = _mm_mul_pd(qq21,rinv21);
1317 felec = _mm_mul_pd(velec,rinvsq21);
1321 /* Update vectorial force */
1322 fix2 = _mm_macc_pd(dx21,fscal,fix2);
1323 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
1324 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
1326 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
1327 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
1328 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
1330 /**************************
1331 * CALCULATE INTERACTIONS *
1332 **************************/
1334 /* COULOMB ELECTROSTATICS */
1335 velec = _mm_mul_pd(qq22,rinv22);
1336 felec = _mm_mul_pd(velec,rinvsq22);
1340 /* Update vectorial force */
1341 fix2 = _mm_macc_pd(dx22,fscal,fix2);
1342 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
1343 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
1345 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
1346 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
1347 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
1349 /**************************
1350 * CALCULATE INTERACTIONS *
1351 **************************/
1353 /* COULOMB ELECTROSTATICS */
1354 velec = _mm_mul_pd(qq23,rinv23);
1355 felec = _mm_mul_pd(velec,rinvsq23);
1359 /* Update vectorial force */
1360 fix2 = _mm_macc_pd(dx23,fscal,fix2);
1361 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
1362 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
1364 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
1365 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
1366 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
1368 /**************************
1369 * CALCULATE INTERACTIONS *
1370 **************************/
1372 /* COULOMB ELECTROSTATICS */
1373 velec = _mm_mul_pd(qq31,rinv31);
1374 felec = _mm_mul_pd(velec,rinvsq31);
1378 /* Update vectorial force */
1379 fix3 = _mm_macc_pd(dx31,fscal,fix3);
1380 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
1381 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
1383 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
1384 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
1385 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
1387 /**************************
1388 * CALCULATE INTERACTIONS *
1389 **************************/
1391 /* COULOMB ELECTROSTATICS */
1392 velec = _mm_mul_pd(qq32,rinv32);
1393 felec = _mm_mul_pd(velec,rinvsq32);
1397 /* Update vectorial force */
1398 fix3 = _mm_macc_pd(dx32,fscal,fix3);
1399 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
1400 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
1402 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
1403 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
1404 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
1406 /**************************
1407 * CALCULATE INTERACTIONS *
1408 **************************/
1410 /* COULOMB ELECTROSTATICS */
1411 velec = _mm_mul_pd(qq33,rinv33);
1412 felec = _mm_mul_pd(velec,rinvsq33);
1416 /* Update vectorial force */
1417 fix3 = _mm_macc_pd(dx33,fscal,fix3);
1418 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
1419 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
1421 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
1422 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
1423 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
1425 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);
1427 /* Inner loop uses 324 flops */
1430 if(jidx<j_index_end)
1434 j_coord_offsetA = DIM*jnrA;
1436 /* load j atom coordinates */
1437 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1438 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1439 &jy2,&jz2,&jx3,&jy3,&jz3);
1441 /* Calculate displacement vector */
1442 dx00 = _mm_sub_pd(ix0,jx0);
1443 dy00 = _mm_sub_pd(iy0,jy0);
1444 dz00 = _mm_sub_pd(iz0,jz0);
1445 dx11 = _mm_sub_pd(ix1,jx1);
1446 dy11 = _mm_sub_pd(iy1,jy1);
1447 dz11 = _mm_sub_pd(iz1,jz1);
1448 dx12 = _mm_sub_pd(ix1,jx2);
1449 dy12 = _mm_sub_pd(iy1,jy2);
1450 dz12 = _mm_sub_pd(iz1,jz2);
1451 dx13 = _mm_sub_pd(ix1,jx3);
1452 dy13 = _mm_sub_pd(iy1,jy3);
1453 dz13 = _mm_sub_pd(iz1,jz3);
1454 dx21 = _mm_sub_pd(ix2,jx1);
1455 dy21 = _mm_sub_pd(iy2,jy1);
1456 dz21 = _mm_sub_pd(iz2,jz1);
1457 dx22 = _mm_sub_pd(ix2,jx2);
1458 dy22 = _mm_sub_pd(iy2,jy2);
1459 dz22 = _mm_sub_pd(iz2,jz2);
1460 dx23 = _mm_sub_pd(ix2,jx3);
1461 dy23 = _mm_sub_pd(iy2,jy3);
1462 dz23 = _mm_sub_pd(iz2,jz3);
1463 dx31 = _mm_sub_pd(ix3,jx1);
1464 dy31 = _mm_sub_pd(iy3,jy1);
1465 dz31 = _mm_sub_pd(iz3,jz1);
1466 dx32 = _mm_sub_pd(ix3,jx2);
1467 dy32 = _mm_sub_pd(iy3,jy2);
1468 dz32 = _mm_sub_pd(iz3,jz2);
1469 dx33 = _mm_sub_pd(ix3,jx3);
1470 dy33 = _mm_sub_pd(iy3,jy3);
1471 dz33 = _mm_sub_pd(iz3,jz3);
1473 /* Calculate squared distance and things based on it */
1474 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1475 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1476 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1477 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1478 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1479 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1480 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1481 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1482 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1483 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1485 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1486 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1487 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1488 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1489 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1490 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1491 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1492 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1493 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1494 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1496 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1497 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1498 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1499 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1500 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1501 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1502 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1503 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1504 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1506 fjx0 = _mm_setzero_pd();
1507 fjy0 = _mm_setzero_pd();
1508 fjz0 = _mm_setzero_pd();
1509 fjx1 = _mm_setzero_pd();
1510 fjy1 = _mm_setzero_pd();
1511 fjz1 = _mm_setzero_pd();
1512 fjx2 = _mm_setzero_pd();
1513 fjy2 = _mm_setzero_pd();
1514 fjz2 = _mm_setzero_pd();
1515 fjx3 = _mm_setzero_pd();
1516 fjy3 = _mm_setzero_pd();
1517 fjz3 = _mm_setzero_pd();
1519 /**************************
1520 * CALCULATE INTERACTIONS *
1521 **************************/
1523 r00 = _mm_mul_pd(rsq00,rinv00);
1525 /* Calculate table index by multiplying r with table scale and truncate to integer */
1526 rt = _mm_mul_pd(r00,vftabscale);
1527 vfitab = _mm_cvttpd_epi32(rt);
1529 vfeps = _mm_frcz_pd(rt);
1531 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1533 twovfeps = _mm_add_pd(vfeps,vfeps);
1534 vfitab = _mm_slli_epi32(vfitab,3);
1536 /* CUBIC SPLINE TABLE DISPERSION */
1537 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1538 F = _mm_setzero_pd();
1539 GMX_MM_TRANSPOSE2_PD(Y,F);
1540 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1541 H = _mm_setzero_pd();
1542 GMX_MM_TRANSPOSE2_PD(G,H);
1543 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
1544 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
1545 fvdw6 = _mm_mul_pd(c6_00,FF);
1547 /* CUBIC SPLINE TABLE REPULSION */
1548 vfitab = _mm_add_epi32(vfitab,ifour);
1549 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1550 F = _mm_setzero_pd();
1551 GMX_MM_TRANSPOSE2_PD(Y,F);
1552 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1553 H = _mm_setzero_pd();
1554 GMX_MM_TRANSPOSE2_PD(G,H);
1555 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
1556 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
1557 fvdw12 = _mm_mul_pd(c12_00,FF);
1558 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
1562 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1564 /* Update vectorial force */
1565 fix0 = _mm_macc_pd(dx00,fscal,fix0);
1566 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
1567 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
1569 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
1570 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
1571 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
1573 /**************************
1574 * CALCULATE INTERACTIONS *
1575 **************************/
1577 /* COULOMB ELECTROSTATICS */
1578 velec = _mm_mul_pd(qq11,rinv11);
1579 felec = _mm_mul_pd(velec,rinvsq11);
1583 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1585 /* Update vectorial force */
1586 fix1 = _mm_macc_pd(dx11,fscal,fix1);
1587 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
1588 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
1590 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
1591 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
1592 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
1594 /**************************
1595 * CALCULATE INTERACTIONS *
1596 **************************/
1598 /* COULOMB ELECTROSTATICS */
1599 velec = _mm_mul_pd(qq12,rinv12);
1600 felec = _mm_mul_pd(velec,rinvsq12);
1604 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1606 /* Update vectorial force */
1607 fix1 = _mm_macc_pd(dx12,fscal,fix1);
1608 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
1609 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
1611 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
1612 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
1613 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
1615 /**************************
1616 * CALCULATE INTERACTIONS *
1617 **************************/
1619 /* COULOMB ELECTROSTATICS */
1620 velec = _mm_mul_pd(qq13,rinv13);
1621 felec = _mm_mul_pd(velec,rinvsq13);
1625 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1627 /* Update vectorial force */
1628 fix1 = _mm_macc_pd(dx13,fscal,fix1);
1629 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
1630 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
1632 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
1633 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
1634 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
1636 /**************************
1637 * CALCULATE INTERACTIONS *
1638 **************************/
1640 /* COULOMB ELECTROSTATICS */
1641 velec = _mm_mul_pd(qq21,rinv21);
1642 felec = _mm_mul_pd(velec,rinvsq21);
1646 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1648 /* Update vectorial force */
1649 fix2 = _mm_macc_pd(dx21,fscal,fix2);
1650 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
1651 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
1653 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
1654 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
1655 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
1657 /**************************
1658 * CALCULATE INTERACTIONS *
1659 **************************/
1661 /* COULOMB ELECTROSTATICS */
1662 velec = _mm_mul_pd(qq22,rinv22);
1663 felec = _mm_mul_pd(velec,rinvsq22);
1667 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1669 /* Update vectorial force */
1670 fix2 = _mm_macc_pd(dx22,fscal,fix2);
1671 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
1672 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
1674 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
1675 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
1676 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
1678 /**************************
1679 * CALCULATE INTERACTIONS *
1680 **************************/
1682 /* COULOMB ELECTROSTATICS */
1683 velec = _mm_mul_pd(qq23,rinv23);
1684 felec = _mm_mul_pd(velec,rinvsq23);
1688 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1690 /* Update vectorial force */
1691 fix2 = _mm_macc_pd(dx23,fscal,fix2);
1692 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
1693 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
1695 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
1696 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
1697 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
1699 /**************************
1700 * CALCULATE INTERACTIONS *
1701 **************************/
1703 /* COULOMB ELECTROSTATICS */
1704 velec = _mm_mul_pd(qq31,rinv31);
1705 felec = _mm_mul_pd(velec,rinvsq31);
1709 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1711 /* Update vectorial force */
1712 fix3 = _mm_macc_pd(dx31,fscal,fix3);
1713 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
1714 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
1716 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
1717 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
1718 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
1720 /**************************
1721 * CALCULATE INTERACTIONS *
1722 **************************/
1724 /* COULOMB ELECTROSTATICS */
1725 velec = _mm_mul_pd(qq32,rinv32);
1726 felec = _mm_mul_pd(velec,rinvsq32);
1730 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1732 /* Update vectorial force */
1733 fix3 = _mm_macc_pd(dx32,fscal,fix3);
1734 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
1735 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
1737 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
1738 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
1739 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
1741 /**************************
1742 * CALCULATE INTERACTIONS *
1743 **************************/
1745 /* COULOMB ELECTROSTATICS */
1746 velec = _mm_mul_pd(qq33,rinv33);
1747 felec = _mm_mul_pd(velec,rinvsq33);
1751 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1753 /* Update vectorial force */
1754 fix3 = _mm_macc_pd(dx33,fscal,fix3);
1755 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
1756 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
1758 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
1759 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
1760 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
1762 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1764 /* Inner loop uses 324 flops */
1767 /* End of innermost loop */
1769 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1770 f+i_coord_offset,fshift+i_shift_offset);
1772 /* Increment number of inner iterations */
1773 inneriter += j_index_end - j_index_start;
1775 /* Outer loop uses 24 flops */
1778 /* Increment number of outer iterations */
1781 /* Update outer/inner flops */
1783 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*324);