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_VdwNone_GeomW3W3_VF_avx_128_fma_double
38 * Electrostatics interaction: CubicSplineTable
39 * VdW interaction: None
40 * Geometry: Water3-Water3
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecCSTab_VdwNone_GeomW3W3_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;
72 int vdwjidx0A,vdwjidx0B;
73 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
74 int vdwjidx1A,vdwjidx1B;
75 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
76 int vdwjidx2A,vdwjidx2B;
77 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
78 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
79 __m128d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
80 __m128d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
81 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
82 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
83 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
84 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
85 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
86 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
87 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
90 __m128i ifour = _mm_set1_epi32(4);
91 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
93 __m128d dummy_mask,cutoff_mask;
94 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
95 __m128d one = _mm_set1_pd(1.0);
96 __m128d two = _mm_set1_pd(2.0);
102 jindex = nlist->jindex;
104 shiftidx = nlist->shift;
106 shiftvec = fr->shift_vec[0];
107 fshift = fr->fshift[0];
108 facel = _mm_set1_pd(fr->epsfac);
109 charge = mdatoms->chargeA;
111 vftab = kernel_data->table_elec->data;
112 vftabscale = _mm_set1_pd(kernel_data->table_elec->scale);
114 /* Setup water-specific parameters */
115 inr = nlist->iinr[0];
116 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
117 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
118 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
120 jq0 = _mm_set1_pd(charge[inr+0]);
121 jq1 = _mm_set1_pd(charge[inr+1]);
122 jq2 = _mm_set1_pd(charge[inr+2]);
123 qq00 = _mm_mul_pd(iq0,jq0);
124 qq01 = _mm_mul_pd(iq0,jq1);
125 qq02 = _mm_mul_pd(iq0,jq2);
126 qq10 = _mm_mul_pd(iq1,jq0);
127 qq11 = _mm_mul_pd(iq1,jq1);
128 qq12 = _mm_mul_pd(iq1,jq2);
129 qq20 = _mm_mul_pd(iq2,jq0);
130 qq21 = _mm_mul_pd(iq2,jq1);
131 qq22 = _mm_mul_pd(iq2,jq2);
133 /* Avoid stupid compiler warnings */
141 /* Start outer loop over neighborlists */
142 for(iidx=0; iidx<nri; iidx++)
144 /* Load shift vector for this list */
145 i_shift_offset = DIM*shiftidx[iidx];
147 /* Load limits for loop over neighbors */
148 j_index_start = jindex[iidx];
149 j_index_end = jindex[iidx+1];
151 /* Get outer coordinate index */
153 i_coord_offset = DIM*inr;
155 /* Load i particle coords and add shift vector */
156 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
157 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
159 fix0 = _mm_setzero_pd();
160 fiy0 = _mm_setzero_pd();
161 fiz0 = _mm_setzero_pd();
162 fix1 = _mm_setzero_pd();
163 fiy1 = _mm_setzero_pd();
164 fiz1 = _mm_setzero_pd();
165 fix2 = _mm_setzero_pd();
166 fiy2 = _mm_setzero_pd();
167 fiz2 = _mm_setzero_pd();
169 /* Reset potential sums */
170 velecsum = _mm_setzero_pd();
172 /* Start inner kernel loop */
173 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
176 /* Get j neighbor index, and coordinate index */
179 j_coord_offsetA = DIM*jnrA;
180 j_coord_offsetB = DIM*jnrB;
182 /* load j atom coordinates */
183 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
184 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
186 /* Calculate displacement vector */
187 dx00 = _mm_sub_pd(ix0,jx0);
188 dy00 = _mm_sub_pd(iy0,jy0);
189 dz00 = _mm_sub_pd(iz0,jz0);
190 dx01 = _mm_sub_pd(ix0,jx1);
191 dy01 = _mm_sub_pd(iy0,jy1);
192 dz01 = _mm_sub_pd(iz0,jz1);
193 dx02 = _mm_sub_pd(ix0,jx2);
194 dy02 = _mm_sub_pd(iy0,jy2);
195 dz02 = _mm_sub_pd(iz0,jz2);
196 dx10 = _mm_sub_pd(ix1,jx0);
197 dy10 = _mm_sub_pd(iy1,jy0);
198 dz10 = _mm_sub_pd(iz1,jz0);
199 dx11 = _mm_sub_pd(ix1,jx1);
200 dy11 = _mm_sub_pd(iy1,jy1);
201 dz11 = _mm_sub_pd(iz1,jz1);
202 dx12 = _mm_sub_pd(ix1,jx2);
203 dy12 = _mm_sub_pd(iy1,jy2);
204 dz12 = _mm_sub_pd(iz1,jz2);
205 dx20 = _mm_sub_pd(ix2,jx0);
206 dy20 = _mm_sub_pd(iy2,jy0);
207 dz20 = _mm_sub_pd(iz2,jz0);
208 dx21 = _mm_sub_pd(ix2,jx1);
209 dy21 = _mm_sub_pd(iy2,jy1);
210 dz21 = _mm_sub_pd(iz2,jz1);
211 dx22 = _mm_sub_pd(ix2,jx2);
212 dy22 = _mm_sub_pd(iy2,jy2);
213 dz22 = _mm_sub_pd(iz2,jz2);
215 /* Calculate squared distance and things based on it */
216 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
217 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
218 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
219 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
220 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
221 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
222 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
223 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
224 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
226 rinv00 = gmx_mm_invsqrt_pd(rsq00);
227 rinv01 = gmx_mm_invsqrt_pd(rsq01);
228 rinv02 = gmx_mm_invsqrt_pd(rsq02);
229 rinv10 = gmx_mm_invsqrt_pd(rsq10);
230 rinv11 = gmx_mm_invsqrt_pd(rsq11);
231 rinv12 = gmx_mm_invsqrt_pd(rsq12);
232 rinv20 = gmx_mm_invsqrt_pd(rsq20);
233 rinv21 = gmx_mm_invsqrt_pd(rsq21);
234 rinv22 = gmx_mm_invsqrt_pd(rsq22);
236 fjx0 = _mm_setzero_pd();
237 fjy0 = _mm_setzero_pd();
238 fjz0 = _mm_setzero_pd();
239 fjx1 = _mm_setzero_pd();
240 fjy1 = _mm_setzero_pd();
241 fjz1 = _mm_setzero_pd();
242 fjx2 = _mm_setzero_pd();
243 fjy2 = _mm_setzero_pd();
244 fjz2 = _mm_setzero_pd();
246 /**************************
247 * CALCULATE INTERACTIONS *
248 **************************/
250 r00 = _mm_mul_pd(rsq00,rinv00);
252 /* Calculate table index by multiplying r with table scale and truncate to integer */
253 rt = _mm_mul_pd(r00,vftabscale);
254 vfitab = _mm_cvttpd_epi32(rt);
256 vfeps = _mm_frcz_pd(rt);
258 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
260 twovfeps = _mm_add_pd(vfeps,vfeps);
261 vfitab = _mm_slli_epi32(vfitab,2);
263 /* CUBIC SPLINE TABLE ELECTROSTATICS */
264 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
265 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
266 GMX_MM_TRANSPOSE2_PD(Y,F);
267 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
268 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
269 GMX_MM_TRANSPOSE2_PD(G,H);
270 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
271 VV = _mm_macc_pd(vfeps,Fp,Y);
272 velec = _mm_mul_pd(qq00,VV);
273 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
274 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
276 /* Update potential sum for this i atom from the interaction with this j atom. */
277 velecsum = _mm_add_pd(velecsum,velec);
281 /* Update vectorial force */
282 fix0 = _mm_macc_pd(dx00,fscal,fix0);
283 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
284 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
286 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
287 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
288 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
290 /**************************
291 * CALCULATE INTERACTIONS *
292 **************************/
294 r01 = _mm_mul_pd(rsq01,rinv01);
296 /* Calculate table index by multiplying r with table scale and truncate to integer */
297 rt = _mm_mul_pd(r01,vftabscale);
298 vfitab = _mm_cvttpd_epi32(rt);
300 vfeps = _mm_frcz_pd(rt);
302 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
304 twovfeps = _mm_add_pd(vfeps,vfeps);
305 vfitab = _mm_slli_epi32(vfitab,2);
307 /* CUBIC SPLINE TABLE ELECTROSTATICS */
308 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
309 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
310 GMX_MM_TRANSPOSE2_PD(Y,F);
311 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
312 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
313 GMX_MM_TRANSPOSE2_PD(G,H);
314 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
315 VV = _mm_macc_pd(vfeps,Fp,Y);
316 velec = _mm_mul_pd(qq01,VV);
317 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
318 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq01,FF),_mm_mul_pd(vftabscale,rinv01)));
320 /* Update potential sum for this i atom from the interaction with this j atom. */
321 velecsum = _mm_add_pd(velecsum,velec);
325 /* Update vectorial force */
326 fix0 = _mm_macc_pd(dx01,fscal,fix0);
327 fiy0 = _mm_macc_pd(dy01,fscal,fiy0);
328 fiz0 = _mm_macc_pd(dz01,fscal,fiz0);
330 fjx1 = _mm_macc_pd(dx01,fscal,fjx1);
331 fjy1 = _mm_macc_pd(dy01,fscal,fjy1);
332 fjz1 = _mm_macc_pd(dz01,fscal,fjz1);
334 /**************************
335 * CALCULATE INTERACTIONS *
336 **************************/
338 r02 = _mm_mul_pd(rsq02,rinv02);
340 /* Calculate table index by multiplying r with table scale and truncate to integer */
341 rt = _mm_mul_pd(r02,vftabscale);
342 vfitab = _mm_cvttpd_epi32(rt);
344 vfeps = _mm_frcz_pd(rt);
346 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
348 twovfeps = _mm_add_pd(vfeps,vfeps);
349 vfitab = _mm_slli_epi32(vfitab,2);
351 /* CUBIC SPLINE TABLE ELECTROSTATICS */
352 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
353 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
354 GMX_MM_TRANSPOSE2_PD(Y,F);
355 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
356 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
357 GMX_MM_TRANSPOSE2_PD(G,H);
358 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
359 VV = _mm_macc_pd(vfeps,Fp,Y);
360 velec = _mm_mul_pd(qq02,VV);
361 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
362 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq02,FF),_mm_mul_pd(vftabscale,rinv02)));
364 /* Update potential sum for this i atom from the interaction with this j atom. */
365 velecsum = _mm_add_pd(velecsum,velec);
369 /* Update vectorial force */
370 fix0 = _mm_macc_pd(dx02,fscal,fix0);
371 fiy0 = _mm_macc_pd(dy02,fscal,fiy0);
372 fiz0 = _mm_macc_pd(dz02,fscal,fiz0);
374 fjx2 = _mm_macc_pd(dx02,fscal,fjx2);
375 fjy2 = _mm_macc_pd(dy02,fscal,fjy2);
376 fjz2 = _mm_macc_pd(dz02,fscal,fjz2);
378 /**************************
379 * CALCULATE INTERACTIONS *
380 **************************/
382 r10 = _mm_mul_pd(rsq10,rinv10);
384 /* Calculate table index by multiplying r with table scale and truncate to integer */
385 rt = _mm_mul_pd(r10,vftabscale);
386 vfitab = _mm_cvttpd_epi32(rt);
388 vfeps = _mm_frcz_pd(rt);
390 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
392 twovfeps = _mm_add_pd(vfeps,vfeps);
393 vfitab = _mm_slli_epi32(vfitab,2);
395 /* CUBIC SPLINE TABLE ELECTROSTATICS */
396 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
397 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
398 GMX_MM_TRANSPOSE2_PD(Y,F);
399 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
400 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
401 GMX_MM_TRANSPOSE2_PD(G,H);
402 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
403 VV = _mm_macc_pd(vfeps,Fp,Y);
404 velec = _mm_mul_pd(qq10,VV);
405 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
406 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
408 /* Update potential sum for this i atom from the interaction with this j atom. */
409 velecsum = _mm_add_pd(velecsum,velec);
413 /* Update vectorial force */
414 fix1 = _mm_macc_pd(dx10,fscal,fix1);
415 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
416 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
418 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
419 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
420 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
422 /**************************
423 * CALCULATE INTERACTIONS *
424 **************************/
426 r11 = _mm_mul_pd(rsq11,rinv11);
428 /* Calculate table index by multiplying r with table scale and truncate to integer */
429 rt = _mm_mul_pd(r11,vftabscale);
430 vfitab = _mm_cvttpd_epi32(rt);
432 vfeps = _mm_frcz_pd(rt);
434 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
436 twovfeps = _mm_add_pd(vfeps,vfeps);
437 vfitab = _mm_slli_epi32(vfitab,2);
439 /* CUBIC SPLINE TABLE ELECTROSTATICS */
440 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
441 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
442 GMX_MM_TRANSPOSE2_PD(Y,F);
443 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
444 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
445 GMX_MM_TRANSPOSE2_PD(G,H);
446 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
447 VV = _mm_macc_pd(vfeps,Fp,Y);
448 velec = _mm_mul_pd(qq11,VV);
449 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
450 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq11,FF),_mm_mul_pd(vftabscale,rinv11)));
452 /* Update potential sum for this i atom from the interaction with this j atom. */
453 velecsum = _mm_add_pd(velecsum,velec);
457 /* Update vectorial force */
458 fix1 = _mm_macc_pd(dx11,fscal,fix1);
459 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
460 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
462 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
463 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
464 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
466 /**************************
467 * CALCULATE INTERACTIONS *
468 **************************/
470 r12 = _mm_mul_pd(rsq12,rinv12);
472 /* Calculate table index by multiplying r with table scale and truncate to integer */
473 rt = _mm_mul_pd(r12,vftabscale);
474 vfitab = _mm_cvttpd_epi32(rt);
476 vfeps = _mm_frcz_pd(rt);
478 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
480 twovfeps = _mm_add_pd(vfeps,vfeps);
481 vfitab = _mm_slli_epi32(vfitab,2);
483 /* CUBIC SPLINE TABLE ELECTROSTATICS */
484 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
485 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
486 GMX_MM_TRANSPOSE2_PD(Y,F);
487 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
488 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
489 GMX_MM_TRANSPOSE2_PD(G,H);
490 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
491 VV = _mm_macc_pd(vfeps,Fp,Y);
492 velec = _mm_mul_pd(qq12,VV);
493 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
494 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq12,FF),_mm_mul_pd(vftabscale,rinv12)));
496 /* Update potential sum for this i atom from the interaction with this j atom. */
497 velecsum = _mm_add_pd(velecsum,velec);
501 /* Update vectorial force */
502 fix1 = _mm_macc_pd(dx12,fscal,fix1);
503 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
504 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
506 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
507 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
508 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
510 /**************************
511 * CALCULATE INTERACTIONS *
512 **************************/
514 r20 = _mm_mul_pd(rsq20,rinv20);
516 /* Calculate table index by multiplying r with table scale and truncate to integer */
517 rt = _mm_mul_pd(r20,vftabscale);
518 vfitab = _mm_cvttpd_epi32(rt);
520 vfeps = _mm_frcz_pd(rt);
522 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
524 twovfeps = _mm_add_pd(vfeps,vfeps);
525 vfitab = _mm_slli_epi32(vfitab,2);
527 /* CUBIC SPLINE TABLE ELECTROSTATICS */
528 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
529 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
530 GMX_MM_TRANSPOSE2_PD(Y,F);
531 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
532 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
533 GMX_MM_TRANSPOSE2_PD(G,H);
534 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
535 VV = _mm_macc_pd(vfeps,Fp,Y);
536 velec = _mm_mul_pd(qq20,VV);
537 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
538 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
540 /* Update potential sum for this i atom from the interaction with this j atom. */
541 velecsum = _mm_add_pd(velecsum,velec);
545 /* Update vectorial force */
546 fix2 = _mm_macc_pd(dx20,fscal,fix2);
547 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
548 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
550 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
551 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
552 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
554 /**************************
555 * CALCULATE INTERACTIONS *
556 **************************/
558 r21 = _mm_mul_pd(rsq21,rinv21);
560 /* Calculate table index by multiplying r with table scale and truncate to integer */
561 rt = _mm_mul_pd(r21,vftabscale);
562 vfitab = _mm_cvttpd_epi32(rt);
564 vfeps = _mm_frcz_pd(rt);
566 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
568 twovfeps = _mm_add_pd(vfeps,vfeps);
569 vfitab = _mm_slli_epi32(vfitab,2);
571 /* CUBIC SPLINE TABLE ELECTROSTATICS */
572 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
573 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
574 GMX_MM_TRANSPOSE2_PD(Y,F);
575 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
576 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
577 GMX_MM_TRANSPOSE2_PD(G,H);
578 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
579 VV = _mm_macc_pd(vfeps,Fp,Y);
580 velec = _mm_mul_pd(qq21,VV);
581 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
582 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq21,FF),_mm_mul_pd(vftabscale,rinv21)));
584 /* Update potential sum for this i atom from the interaction with this j atom. */
585 velecsum = _mm_add_pd(velecsum,velec);
589 /* Update vectorial force */
590 fix2 = _mm_macc_pd(dx21,fscal,fix2);
591 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
592 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
594 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
595 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
596 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
598 /**************************
599 * CALCULATE INTERACTIONS *
600 **************************/
602 r22 = _mm_mul_pd(rsq22,rinv22);
604 /* Calculate table index by multiplying r with table scale and truncate to integer */
605 rt = _mm_mul_pd(r22,vftabscale);
606 vfitab = _mm_cvttpd_epi32(rt);
608 vfeps = _mm_frcz_pd(rt);
610 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
612 twovfeps = _mm_add_pd(vfeps,vfeps);
613 vfitab = _mm_slli_epi32(vfitab,2);
615 /* CUBIC SPLINE TABLE ELECTROSTATICS */
616 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
617 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
618 GMX_MM_TRANSPOSE2_PD(Y,F);
619 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
620 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
621 GMX_MM_TRANSPOSE2_PD(G,H);
622 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
623 VV = _mm_macc_pd(vfeps,Fp,Y);
624 velec = _mm_mul_pd(qq22,VV);
625 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
626 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq22,FF),_mm_mul_pd(vftabscale,rinv22)));
628 /* Update potential sum for this i atom from the interaction with this j atom. */
629 velecsum = _mm_add_pd(velecsum,velec);
633 /* Update vectorial force */
634 fix2 = _mm_macc_pd(dx22,fscal,fix2);
635 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
636 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
638 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
639 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
640 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
642 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
644 /* Inner loop uses 414 flops */
651 j_coord_offsetA = DIM*jnrA;
653 /* load j atom coordinates */
654 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
655 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
657 /* Calculate displacement vector */
658 dx00 = _mm_sub_pd(ix0,jx0);
659 dy00 = _mm_sub_pd(iy0,jy0);
660 dz00 = _mm_sub_pd(iz0,jz0);
661 dx01 = _mm_sub_pd(ix0,jx1);
662 dy01 = _mm_sub_pd(iy0,jy1);
663 dz01 = _mm_sub_pd(iz0,jz1);
664 dx02 = _mm_sub_pd(ix0,jx2);
665 dy02 = _mm_sub_pd(iy0,jy2);
666 dz02 = _mm_sub_pd(iz0,jz2);
667 dx10 = _mm_sub_pd(ix1,jx0);
668 dy10 = _mm_sub_pd(iy1,jy0);
669 dz10 = _mm_sub_pd(iz1,jz0);
670 dx11 = _mm_sub_pd(ix1,jx1);
671 dy11 = _mm_sub_pd(iy1,jy1);
672 dz11 = _mm_sub_pd(iz1,jz1);
673 dx12 = _mm_sub_pd(ix1,jx2);
674 dy12 = _mm_sub_pd(iy1,jy2);
675 dz12 = _mm_sub_pd(iz1,jz2);
676 dx20 = _mm_sub_pd(ix2,jx0);
677 dy20 = _mm_sub_pd(iy2,jy0);
678 dz20 = _mm_sub_pd(iz2,jz0);
679 dx21 = _mm_sub_pd(ix2,jx1);
680 dy21 = _mm_sub_pd(iy2,jy1);
681 dz21 = _mm_sub_pd(iz2,jz1);
682 dx22 = _mm_sub_pd(ix2,jx2);
683 dy22 = _mm_sub_pd(iy2,jy2);
684 dz22 = _mm_sub_pd(iz2,jz2);
686 /* Calculate squared distance and things based on it */
687 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
688 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
689 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
690 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
691 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
692 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
693 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
694 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
695 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
697 rinv00 = gmx_mm_invsqrt_pd(rsq00);
698 rinv01 = gmx_mm_invsqrt_pd(rsq01);
699 rinv02 = gmx_mm_invsqrt_pd(rsq02);
700 rinv10 = gmx_mm_invsqrt_pd(rsq10);
701 rinv11 = gmx_mm_invsqrt_pd(rsq11);
702 rinv12 = gmx_mm_invsqrt_pd(rsq12);
703 rinv20 = gmx_mm_invsqrt_pd(rsq20);
704 rinv21 = gmx_mm_invsqrt_pd(rsq21);
705 rinv22 = gmx_mm_invsqrt_pd(rsq22);
707 fjx0 = _mm_setzero_pd();
708 fjy0 = _mm_setzero_pd();
709 fjz0 = _mm_setzero_pd();
710 fjx1 = _mm_setzero_pd();
711 fjy1 = _mm_setzero_pd();
712 fjz1 = _mm_setzero_pd();
713 fjx2 = _mm_setzero_pd();
714 fjy2 = _mm_setzero_pd();
715 fjz2 = _mm_setzero_pd();
717 /**************************
718 * CALCULATE INTERACTIONS *
719 **************************/
721 r00 = _mm_mul_pd(rsq00,rinv00);
723 /* Calculate table index by multiplying r with table scale and truncate to integer */
724 rt = _mm_mul_pd(r00,vftabscale);
725 vfitab = _mm_cvttpd_epi32(rt);
727 vfeps = _mm_frcz_pd(rt);
729 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
731 twovfeps = _mm_add_pd(vfeps,vfeps);
732 vfitab = _mm_slli_epi32(vfitab,2);
734 /* CUBIC SPLINE TABLE ELECTROSTATICS */
735 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
736 F = _mm_setzero_pd();
737 GMX_MM_TRANSPOSE2_PD(Y,F);
738 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
739 H = _mm_setzero_pd();
740 GMX_MM_TRANSPOSE2_PD(G,H);
741 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
742 VV = _mm_macc_pd(vfeps,Fp,Y);
743 velec = _mm_mul_pd(qq00,VV);
744 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
745 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
747 /* Update potential sum for this i atom from the interaction with this j atom. */
748 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
749 velecsum = _mm_add_pd(velecsum,velec);
753 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
755 /* Update vectorial force */
756 fix0 = _mm_macc_pd(dx00,fscal,fix0);
757 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
758 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
760 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
761 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
762 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
764 /**************************
765 * CALCULATE INTERACTIONS *
766 **************************/
768 r01 = _mm_mul_pd(rsq01,rinv01);
770 /* Calculate table index by multiplying r with table scale and truncate to integer */
771 rt = _mm_mul_pd(r01,vftabscale);
772 vfitab = _mm_cvttpd_epi32(rt);
774 vfeps = _mm_frcz_pd(rt);
776 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
778 twovfeps = _mm_add_pd(vfeps,vfeps);
779 vfitab = _mm_slli_epi32(vfitab,2);
781 /* CUBIC SPLINE TABLE ELECTROSTATICS */
782 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
783 F = _mm_setzero_pd();
784 GMX_MM_TRANSPOSE2_PD(Y,F);
785 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
786 H = _mm_setzero_pd();
787 GMX_MM_TRANSPOSE2_PD(G,H);
788 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
789 VV = _mm_macc_pd(vfeps,Fp,Y);
790 velec = _mm_mul_pd(qq01,VV);
791 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
792 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq01,FF),_mm_mul_pd(vftabscale,rinv01)));
794 /* Update potential sum for this i atom from the interaction with this j atom. */
795 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
796 velecsum = _mm_add_pd(velecsum,velec);
800 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
802 /* Update vectorial force */
803 fix0 = _mm_macc_pd(dx01,fscal,fix0);
804 fiy0 = _mm_macc_pd(dy01,fscal,fiy0);
805 fiz0 = _mm_macc_pd(dz01,fscal,fiz0);
807 fjx1 = _mm_macc_pd(dx01,fscal,fjx1);
808 fjy1 = _mm_macc_pd(dy01,fscal,fjy1);
809 fjz1 = _mm_macc_pd(dz01,fscal,fjz1);
811 /**************************
812 * CALCULATE INTERACTIONS *
813 **************************/
815 r02 = _mm_mul_pd(rsq02,rinv02);
817 /* Calculate table index by multiplying r with table scale and truncate to integer */
818 rt = _mm_mul_pd(r02,vftabscale);
819 vfitab = _mm_cvttpd_epi32(rt);
821 vfeps = _mm_frcz_pd(rt);
823 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
825 twovfeps = _mm_add_pd(vfeps,vfeps);
826 vfitab = _mm_slli_epi32(vfitab,2);
828 /* CUBIC SPLINE TABLE ELECTROSTATICS */
829 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
830 F = _mm_setzero_pd();
831 GMX_MM_TRANSPOSE2_PD(Y,F);
832 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
833 H = _mm_setzero_pd();
834 GMX_MM_TRANSPOSE2_PD(G,H);
835 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
836 VV = _mm_macc_pd(vfeps,Fp,Y);
837 velec = _mm_mul_pd(qq02,VV);
838 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
839 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq02,FF),_mm_mul_pd(vftabscale,rinv02)));
841 /* Update potential sum for this i atom from the interaction with this j atom. */
842 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
843 velecsum = _mm_add_pd(velecsum,velec);
847 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
849 /* Update vectorial force */
850 fix0 = _mm_macc_pd(dx02,fscal,fix0);
851 fiy0 = _mm_macc_pd(dy02,fscal,fiy0);
852 fiz0 = _mm_macc_pd(dz02,fscal,fiz0);
854 fjx2 = _mm_macc_pd(dx02,fscal,fjx2);
855 fjy2 = _mm_macc_pd(dy02,fscal,fjy2);
856 fjz2 = _mm_macc_pd(dz02,fscal,fjz2);
858 /**************************
859 * CALCULATE INTERACTIONS *
860 **************************/
862 r10 = _mm_mul_pd(rsq10,rinv10);
864 /* Calculate table index by multiplying r with table scale and truncate to integer */
865 rt = _mm_mul_pd(r10,vftabscale);
866 vfitab = _mm_cvttpd_epi32(rt);
868 vfeps = _mm_frcz_pd(rt);
870 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
872 twovfeps = _mm_add_pd(vfeps,vfeps);
873 vfitab = _mm_slli_epi32(vfitab,2);
875 /* CUBIC SPLINE TABLE ELECTROSTATICS */
876 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
877 F = _mm_setzero_pd();
878 GMX_MM_TRANSPOSE2_PD(Y,F);
879 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
880 H = _mm_setzero_pd();
881 GMX_MM_TRANSPOSE2_PD(G,H);
882 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
883 VV = _mm_macc_pd(vfeps,Fp,Y);
884 velec = _mm_mul_pd(qq10,VV);
885 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
886 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
888 /* Update potential sum for this i atom from the interaction with this j atom. */
889 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
890 velecsum = _mm_add_pd(velecsum,velec);
894 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
896 /* Update vectorial force */
897 fix1 = _mm_macc_pd(dx10,fscal,fix1);
898 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
899 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
901 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
902 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
903 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
905 /**************************
906 * CALCULATE INTERACTIONS *
907 **************************/
909 r11 = _mm_mul_pd(rsq11,rinv11);
911 /* Calculate table index by multiplying r with table scale and truncate to integer */
912 rt = _mm_mul_pd(r11,vftabscale);
913 vfitab = _mm_cvttpd_epi32(rt);
915 vfeps = _mm_frcz_pd(rt);
917 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
919 twovfeps = _mm_add_pd(vfeps,vfeps);
920 vfitab = _mm_slli_epi32(vfitab,2);
922 /* CUBIC SPLINE TABLE ELECTROSTATICS */
923 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
924 F = _mm_setzero_pd();
925 GMX_MM_TRANSPOSE2_PD(Y,F);
926 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
927 H = _mm_setzero_pd();
928 GMX_MM_TRANSPOSE2_PD(G,H);
929 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
930 VV = _mm_macc_pd(vfeps,Fp,Y);
931 velec = _mm_mul_pd(qq11,VV);
932 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
933 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq11,FF),_mm_mul_pd(vftabscale,rinv11)));
935 /* Update potential sum for this i atom from the interaction with this j atom. */
936 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
937 velecsum = _mm_add_pd(velecsum,velec);
941 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
943 /* Update vectorial force */
944 fix1 = _mm_macc_pd(dx11,fscal,fix1);
945 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
946 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
948 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
949 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
950 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
952 /**************************
953 * CALCULATE INTERACTIONS *
954 **************************/
956 r12 = _mm_mul_pd(rsq12,rinv12);
958 /* Calculate table index by multiplying r with table scale and truncate to integer */
959 rt = _mm_mul_pd(r12,vftabscale);
960 vfitab = _mm_cvttpd_epi32(rt);
962 vfeps = _mm_frcz_pd(rt);
964 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
966 twovfeps = _mm_add_pd(vfeps,vfeps);
967 vfitab = _mm_slli_epi32(vfitab,2);
969 /* CUBIC SPLINE TABLE ELECTROSTATICS */
970 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
971 F = _mm_setzero_pd();
972 GMX_MM_TRANSPOSE2_PD(Y,F);
973 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
974 H = _mm_setzero_pd();
975 GMX_MM_TRANSPOSE2_PD(G,H);
976 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
977 VV = _mm_macc_pd(vfeps,Fp,Y);
978 velec = _mm_mul_pd(qq12,VV);
979 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
980 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq12,FF),_mm_mul_pd(vftabscale,rinv12)));
982 /* Update potential sum for this i atom from the interaction with this j atom. */
983 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
984 velecsum = _mm_add_pd(velecsum,velec);
988 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
990 /* Update vectorial force */
991 fix1 = _mm_macc_pd(dx12,fscal,fix1);
992 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
993 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
995 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
996 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
997 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
999 /**************************
1000 * CALCULATE INTERACTIONS *
1001 **************************/
1003 r20 = _mm_mul_pd(rsq20,rinv20);
1005 /* Calculate table index by multiplying r with table scale and truncate to integer */
1006 rt = _mm_mul_pd(r20,vftabscale);
1007 vfitab = _mm_cvttpd_epi32(rt);
1009 vfeps = _mm_frcz_pd(rt);
1011 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1013 twovfeps = _mm_add_pd(vfeps,vfeps);
1014 vfitab = _mm_slli_epi32(vfitab,2);
1016 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1017 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1018 F = _mm_setzero_pd();
1019 GMX_MM_TRANSPOSE2_PD(Y,F);
1020 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1021 H = _mm_setzero_pd();
1022 GMX_MM_TRANSPOSE2_PD(G,H);
1023 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1024 VV = _mm_macc_pd(vfeps,Fp,Y);
1025 velec = _mm_mul_pd(qq20,VV);
1026 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1027 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
1029 /* Update potential sum for this i atom from the interaction with this j atom. */
1030 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1031 velecsum = _mm_add_pd(velecsum,velec);
1035 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1037 /* Update vectorial force */
1038 fix2 = _mm_macc_pd(dx20,fscal,fix2);
1039 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
1040 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
1042 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
1043 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
1044 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
1046 /**************************
1047 * CALCULATE INTERACTIONS *
1048 **************************/
1050 r21 = _mm_mul_pd(rsq21,rinv21);
1052 /* Calculate table index by multiplying r with table scale and truncate to integer */
1053 rt = _mm_mul_pd(r21,vftabscale);
1054 vfitab = _mm_cvttpd_epi32(rt);
1056 vfeps = _mm_frcz_pd(rt);
1058 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1060 twovfeps = _mm_add_pd(vfeps,vfeps);
1061 vfitab = _mm_slli_epi32(vfitab,2);
1063 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1064 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1065 F = _mm_setzero_pd();
1066 GMX_MM_TRANSPOSE2_PD(Y,F);
1067 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1068 H = _mm_setzero_pd();
1069 GMX_MM_TRANSPOSE2_PD(G,H);
1070 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1071 VV = _mm_macc_pd(vfeps,Fp,Y);
1072 velec = _mm_mul_pd(qq21,VV);
1073 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1074 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq21,FF),_mm_mul_pd(vftabscale,rinv21)));
1076 /* Update potential sum for this i atom from the interaction with this j atom. */
1077 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1078 velecsum = _mm_add_pd(velecsum,velec);
1082 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1084 /* Update vectorial force */
1085 fix2 = _mm_macc_pd(dx21,fscal,fix2);
1086 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
1087 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
1089 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
1090 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
1091 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
1093 /**************************
1094 * CALCULATE INTERACTIONS *
1095 **************************/
1097 r22 = _mm_mul_pd(rsq22,rinv22);
1099 /* Calculate table index by multiplying r with table scale and truncate to integer */
1100 rt = _mm_mul_pd(r22,vftabscale);
1101 vfitab = _mm_cvttpd_epi32(rt);
1103 vfeps = _mm_frcz_pd(rt);
1105 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1107 twovfeps = _mm_add_pd(vfeps,vfeps);
1108 vfitab = _mm_slli_epi32(vfitab,2);
1110 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1111 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1112 F = _mm_setzero_pd();
1113 GMX_MM_TRANSPOSE2_PD(Y,F);
1114 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1115 H = _mm_setzero_pd();
1116 GMX_MM_TRANSPOSE2_PD(G,H);
1117 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1118 VV = _mm_macc_pd(vfeps,Fp,Y);
1119 velec = _mm_mul_pd(qq22,VV);
1120 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1121 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq22,FF),_mm_mul_pd(vftabscale,rinv22)));
1123 /* Update potential sum for this i atom from the interaction with this j atom. */
1124 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1125 velecsum = _mm_add_pd(velecsum,velec);
1129 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1131 /* Update vectorial force */
1132 fix2 = _mm_macc_pd(dx22,fscal,fix2);
1133 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
1134 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
1136 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
1137 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
1138 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
1140 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1142 /* Inner loop uses 414 flops */
1145 /* End of innermost loop */
1147 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1148 f+i_coord_offset,fshift+i_shift_offset);
1151 /* Update potential energies */
1152 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1154 /* Increment number of inner iterations */
1155 inneriter += j_index_end - j_index_start;
1157 /* Outer loop uses 19 flops */
1160 /* Increment number of outer iterations */
1163 /* Update outer/inner flops */
1165 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_VF,outeriter*19 + inneriter*414);
1168 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwNone_GeomW3W3_F_avx_128_fma_double
1169 * Electrostatics interaction: CubicSplineTable
1170 * VdW interaction: None
1171 * Geometry: Water3-Water3
1172 * Calculate force/pot: Force
1175 nb_kernel_ElecCSTab_VdwNone_GeomW3W3_F_avx_128_fma_double
1176 (t_nblist * gmx_restrict nlist,
1177 rvec * gmx_restrict xx,
1178 rvec * gmx_restrict ff,
1179 t_forcerec * gmx_restrict fr,
1180 t_mdatoms * gmx_restrict mdatoms,
1181 nb_kernel_data_t * gmx_restrict kernel_data,
1182 t_nrnb * gmx_restrict nrnb)
1184 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1185 * just 0 for non-waters.
1186 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1187 * jnr indices corresponding to data put in the four positions in the SIMD register.
1189 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1190 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1192 int j_coord_offsetA,j_coord_offsetB;
1193 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1194 real rcutoff_scalar;
1195 real *shiftvec,*fshift,*x,*f;
1196 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1198 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1200 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1202 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1203 int vdwjidx0A,vdwjidx0B;
1204 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1205 int vdwjidx1A,vdwjidx1B;
1206 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1207 int vdwjidx2A,vdwjidx2B;
1208 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1209 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1210 __m128d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1211 __m128d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1212 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1213 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1214 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1215 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1216 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1217 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1218 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
1221 __m128i ifour = _mm_set1_epi32(4);
1222 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
1224 __m128d dummy_mask,cutoff_mask;
1225 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1226 __m128d one = _mm_set1_pd(1.0);
1227 __m128d two = _mm_set1_pd(2.0);
1233 jindex = nlist->jindex;
1235 shiftidx = nlist->shift;
1237 shiftvec = fr->shift_vec[0];
1238 fshift = fr->fshift[0];
1239 facel = _mm_set1_pd(fr->epsfac);
1240 charge = mdatoms->chargeA;
1242 vftab = kernel_data->table_elec->data;
1243 vftabscale = _mm_set1_pd(kernel_data->table_elec->scale);
1245 /* Setup water-specific parameters */
1246 inr = nlist->iinr[0];
1247 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
1248 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1249 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1251 jq0 = _mm_set1_pd(charge[inr+0]);
1252 jq1 = _mm_set1_pd(charge[inr+1]);
1253 jq2 = _mm_set1_pd(charge[inr+2]);
1254 qq00 = _mm_mul_pd(iq0,jq0);
1255 qq01 = _mm_mul_pd(iq0,jq1);
1256 qq02 = _mm_mul_pd(iq0,jq2);
1257 qq10 = _mm_mul_pd(iq1,jq0);
1258 qq11 = _mm_mul_pd(iq1,jq1);
1259 qq12 = _mm_mul_pd(iq1,jq2);
1260 qq20 = _mm_mul_pd(iq2,jq0);
1261 qq21 = _mm_mul_pd(iq2,jq1);
1262 qq22 = _mm_mul_pd(iq2,jq2);
1264 /* Avoid stupid compiler warnings */
1266 j_coord_offsetA = 0;
1267 j_coord_offsetB = 0;
1272 /* Start outer loop over neighborlists */
1273 for(iidx=0; iidx<nri; iidx++)
1275 /* Load shift vector for this list */
1276 i_shift_offset = DIM*shiftidx[iidx];
1278 /* Load limits for loop over neighbors */
1279 j_index_start = jindex[iidx];
1280 j_index_end = jindex[iidx+1];
1282 /* Get outer coordinate index */
1284 i_coord_offset = DIM*inr;
1286 /* Load i particle coords and add shift vector */
1287 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1288 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1290 fix0 = _mm_setzero_pd();
1291 fiy0 = _mm_setzero_pd();
1292 fiz0 = _mm_setzero_pd();
1293 fix1 = _mm_setzero_pd();
1294 fiy1 = _mm_setzero_pd();
1295 fiz1 = _mm_setzero_pd();
1296 fix2 = _mm_setzero_pd();
1297 fiy2 = _mm_setzero_pd();
1298 fiz2 = _mm_setzero_pd();
1300 /* Start inner kernel loop */
1301 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1304 /* Get j neighbor index, and coordinate index */
1306 jnrB = jjnr[jidx+1];
1307 j_coord_offsetA = DIM*jnrA;
1308 j_coord_offsetB = DIM*jnrB;
1310 /* load j atom coordinates */
1311 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1312 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1314 /* Calculate displacement vector */
1315 dx00 = _mm_sub_pd(ix0,jx0);
1316 dy00 = _mm_sub_pd(iy0,jy0);
1317 dz00 = _mm_sub_pd(iz0,jz0);
1318 dx01 = _mm_sub_pd(ix0,jx1);
1319 dy01 = _mm_sub_pd(iy0,jy1);
1320 dz01 = _mm_sub_pd(iz0,jz1);
1321 dx02 = _mm_sub_pd(ix0,jx2);
1322 dy02 = _mm_sub_pd(iy0,jy2);
1323 dz02 = _mm_sub_pd(iz0,jz2);
1324 dx10 = _mm_sub_pd(ix1,jx0);
1325 dy10 = _mm_sub_pd(iy1,jy0);
1326 dz10 = _mm_sub_pd(iz1,jz0);
1327 dx11 = _mm_sub_pd(ix1,jx1);
1328 dy11 = _mm_sub_pd(iy1,jy1);
1329 dz11 = _mm_sub_pd(iz1,jz1);
1330 dx12 = _mm_sub_pd(ix1,jx2);
1331 dy12 = _mm_sub_pd(iy1,jy2);
1332 dz12 = _mm_sub_pd(iz1,jz2);
1333 dx20 = _mm_sub_pd(ix2,jx0);
1334 dy20 = _mm_sub_pd(iy2,jy0);
1335 dz20 = _mm_sub_pd(iz2,jz0);
1336 dx21 = _mm_sub_pd(ix2,jx1);
1337 dy21 = _mm_sub_pd(iy2,jy1);
1338 dz21 = _mm_sub_pd(iz2,jz1);
1339 dx22 = _mm_sub_pd(ix2,jx2);
1340 dy22 = _mm_sub_pd(iy2,jy2);
1341 dz22 = _mm_sub_pd(iz2,jz2);
1343 /* Calculate squared distance and things based on it */
1344 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1345 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1346 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1347 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1348 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1349 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1350 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1351 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1352 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1354 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1355 rinv01 = gmx_mm_invsqrt_pd(rsq01);
1356 rinv02 = gmx_mm_invsqrt_pd(rsq02);
1357 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1358 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1359 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1360 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1361 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1362 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1364 fjx0 = _mm_setzero_pd();
1365 fjy0 = _mm_setzero_pd();
1366 fjz0 = _mm_setzero_pd();
1367 fjx1 = _mm_setzero_pd();
1368 fjy1 = _mm_setzero_pd();
1369 fjz1 = _mm_setzero_pd();
1370 fjx2 = _mm_setzero_pd();
1371 fjy2 = _mm_setzero_pd();
1372 fjz2 = _mm_setzero_pd();
1374 /**************************
1375 * CALCULATE INTERACTIONS *
1376 **************************/
1378 r00 = _mm_mul_pd(rsq00,rinv00);
1380 /* Calculate table index by multiplying r with table scale and truncate to integer */
1381 rt = _mm_mul_pd(r00,vftabscale);
1382 vfitab = _mm_cvttpd_epi32(rt);
1384 vfeps = _mm_frcz_pd(rt);
1386 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1388 twovfeps = _mm_add_pd(vfeps,vfeps);
1389 vfitab = _mm_slli_epi32(vfitab,2);
1391 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1392 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1393 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1394 GMX_MM_TRANSPOSE2_PD(Y,F);
1395 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1396 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1397 GMX_MM_TRANSPOSE2_PD(G,H);
1398 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1399 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1400 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
1404 /* Update vectorial force */
1405 fix0 = _mm_macc_pd(dx00,fscal,fix0);
1406 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
1407 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
1409 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
1410 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
1411 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
1413 /**************************
1414 * CALCULATE INTERACTIONS *
1415 **************************/
1417 r01 = _mm_mul_pd(rsq01,rinv01);
1419 /* Calculate table index by multiplying r with table scale and truncate to integer */
1420 rt = _mm_mul_pd(r01,vftabscale);
1421 vfitab = _mm_cvttpd_epi32(rt);
1423 vfeps = _mm_frcz_pd(rt);
1425 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1427 twovfeps = _mm_add_pd(vfeps,vfeps);
1428 vfitab = _mm_slli_epi32(vfitab,2);
1430 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1431 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1432 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1433 GMX_MM_TRANSPOSE2_PD(Y,F);
1434 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1435 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1436 GMX_MM_TRANSPOSE2_PD(G,H);
1437 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1438 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1439 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq01,FF),_mm_mul_pd(vftabscale,rinv01)));
1443 /* Update vectorial force */
1444 fix0 = _mm_macc_pd(dx01,fscal,fix0);
1445 fiy0 = _mm_macc_pd(dy01,fscal,fiy0);
1446 fiz0 = _mm_macc_pd(dz01,fscal,fiz0);
1448 fjx1 = _mm_macc_pd(dx01,fscal,fjx1);
1449 fjy1 = _mm_macc_pd(dy01,fscal,fjy1);
1450 fjz1 = _mm_macc_pd(dz01,fscal,fjz1);
1452 /**************************
1453 * CALCULATE INTERACTIONS *
1454 **************************/
1456 r02 = _mm_mul_pd(rsq02,rinv02);
1458 /* Calculate table index by multiplying r with table scale and truncate to integer */
1459 rt = _mm_mul_pd(r02,vftabscale);
1460 vfitab = _mm_cvttpd_epi32(rt);
1462 vfeps = _mm_frcz_pd(rt);
1464 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1466 twovfeps = _mm_add_pd(vfeps,vfeps);
1467 vfitab = _mm_slli_epi32(vfitab,2);
1469 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1470 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1471 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1472 GMX_MM_TRANSPOSE2_PD(Y,F);
1473 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1474 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1475 GMX_MM_TRANSPOSE2_PD(G,H);
1476 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1477 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1478 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq02,FF),_mm_mul_pd(vftabscale,rinv02)));
1482 /* Update vectorial force */
1483 fix0 = _mm_macc_pd(dx02,fscal,fix0);
1484 fiy0 = _mm_macc_pd(dy02,fscal,fiy0);
1485 fiz0 = _mm_macc_pd(dz02,fscal,fiz0);
1487 fjx2 = _mm_macc_pd(dx02,fscal,fjx2);
1488 fjy2 = _mm_macc_pd(dy02,fscal,fjy2);
1489 fjz2 = _mm_macc_pd(dz02,fscal,fjz2);
1491 /**************************
1492 * CALCULATE INTERACTIONS *
1493 **************************/
1495 r10 = _mm_mul_pd(rsq10,rinv10);
1497 /* Calculate table index by multiplying r with table scale and truncate to integer */
1498 rt = _mm_mul_pd(r10,vftabscale);
1499 vfitab = _mm_cvttpd_epi32(rt);
1501 vfeps = _mm_frcz_pd(rt);
1503 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1505 twovfeps = _mm_add_pd(vfeps,vfeps);
1506 vfitab = _mm_slli_epi32(vfitab,2);
1508 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1509 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1510 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1511 GMX_MM_TRANSPOSE2_PD(Y,F);
1512 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1513 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1514 GMX_MM_TRANSPOSE2_PD(G,H);
1515 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1516 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1517 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
1521 /* Update vectorial force */
1522 fix1 = _mm_macc_pd(dx10,fscal,fix1);
1523 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
1524 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
1526 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
1527 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
1528 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
1530 /**************************
1531 * CALCULATE INTERACTIONS *
1532 **************************/
1534 r11 = _mm_mul_pd(rsq11,rinv11);
1536 /* Calculate table index by multiplying r with table scale and truncate to integer */
1537 rt = _mm_mul_pd(r11,vftabscale);
1538 vfitab = _mm_cvttpd_epi32(rt);
1540 vfeps = _mm_frcz_pd(rt);
1542 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1544 twovfeps = _mm_add_pd(vfeps,vfeps);
1545 vfitab = _mm_slli_epi32(vfitab,2);
1547 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1548 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1549 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1550 GMX_MM_TRANSPOSE2_PD(Y,F);
1551 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1552 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1553 GMX_MM_TRANSPOSE2_PD(G,H);
1554 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1555 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1556 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq11,FF),_mm_mul_pd(vftabscale,rinv11)));
1560 /* Update vectorial force */
1561 fix1 = _mm_macc_pd(dx11,fscal,fix1);
1562 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
1563 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
1565 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
1566 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
1567 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
1569 /**************************
1570 * CALCULATE INTERACTIONS *
1571 **************************/
1573 r12 = _mm_mul_pd(rsq12,rinv12);
1575 /* Calculate table index by multiplying r with table scale and truncate to integer */
1576 rt = _mm_mul_pd(r12,vftabscale);
1577 vfitab = _mm_cvttpd_epi32(rt);
1579 vfeps = _mm_frcz_pd(rt);
1581 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1583 twovfeps = _mm_add_pd(vfeps,vfeps);
1584 vfitab = _mm_slli_epi32(vfitab,2);
1586 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1587 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1588 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1589 GMX_MM_TRANSPOSE2_PD(Y,F);
1590 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1591 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1592 GMX_MM_TRANSPOSE2_PD(G,H);
1593 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1594 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1595 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq12,FF),_mm_mul_pd(vftabscale,rinv12)));
1599 /* Update vectorial force */
1600 fix1 = _mm_macc_pd(dx12,fscal,fix1);
1601 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
1602 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
1604 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
1605 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
1606 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
1608 /**************************
1609 * CALCULATE INTERACTIONS *
1610 **************************/
1612 r20 = _mm_mul_pd(rsq20,rinv20);
1614 /* Calculate table index by multiplying r with table scale and truncate to integer */
1615 rt = _mm_mul_pd(r20,vftabscale);
1616 vfitab = _mm_cvttpd_epi32(rt);
1618 vfeps = _mm_frcz_pd(rt);
1620 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1622 twovfeps = _mm_add_pd(vfeps,vfeps);
1623 vfitab = _mm_slli_epi32(vfitab,2);
1625 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1626 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1627 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1628 GMX_MM_TRANSPOSE2_PD(Y,F);
1629 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1630 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1631 GMX_MM_TRANSPOSE2_PD(G,H);
1632 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1633 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1634 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
1638 /* Update vectorial force */
1639 fix2 = _mm_macc_pd(dx20,fscal,fix2);
1640 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
1641 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
1643 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
1644 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
1645 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
1647 /**************************
1648 * CALCULATE INTERACTIONS *
1649 **************************/
1651 r21 = _mm_mul_pd(rsq21,rinv21);
1653 /* Calculate table index by multiplying r with table scale and truncate to integer */
1654 rt = _mm_mul_pd(r21,vftabscale);
1655 vfitab = _mm_cvttpd_epi32(rt);
1657 vfeps = _mm_frcz_pd(rt);
1659 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1661 twovfeps = _mm_add_pd(vfeps,vfeps);
1662 vfitab = _mm_slli_epi32(vfitab,2);
1664 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1665 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1666 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1667 GMX_MM_TRANSPOSE2_PD(Y,F);
1668 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1669 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1670 GMX_MM_TRANSPOSE2_PD(G,H);
1671 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1672 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1673 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq21,FF),_mm_mul_pd(vftabscale,rinv21)));
1677 /* Update vectorial force */
1678 fix2 = _mm_macc_pd(dx21,fscal,fix2);
1679 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
1680 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
1682 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
1683 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
1684 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
1686 /**************************
1687 * CALCULATE INTERACTIONS *
1688 **************************/
1690 r22 = _mm_mul_pd(rsq22,rinv22);
1692 /* Calculate table index by multiplying r with table scale and truncate to integer */
1693 rt = _mm_mul_pd(r22,vftabscale);
1694 vfitab = _mm_cvttpd_epi32(rt);
1696 vfeps = _mm_frcz_pd(rt);
1698 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1700 twovfeps = _mm_add_pd(vfeps,vfeps);
1701 vfitab = _mm_slli_epi32(vfitab,2);
1703 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1704 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1705 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1706 GMX_MM_TRANSPOSE2_PD(Y,F);
1707 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1708 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1709 GMX_MM_TRANSPOSE2_PD(G,H);
1710 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1711 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1712 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq22,FF),_mm_mul_pd(vftabscale,rinv22)));
1716 /* Update vectorial force */
1717 fix2 = _mm_macc_pd(dx22,fscal,fix2);
1718 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
1719 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
1721 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
1722 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
1723 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
1725 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1727 /* Inner loop uses 378 flops */
1730 if(jidx<j_index_end)
1734 j_coord_offsetA = DIM*jnrA;
1736 /* load j atom coordinates */
1737 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1738 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1740 /* Calculate displacement vector */
1741 dx00 = _mm_sub_pd(ix0,jx0);
1742 dy00 = _mm_sub_pd(iy0,jy0);
1743 dz00 = _mm_sub_pd(iz0,jz0);
1744 dx01 = _mm_sub_pd(ix0,jx1);
1745 dy01 = _mm_sub_pd(iy0,jy1);
1746 dz01 = _mm_sub_pd(iz0,jz1);
1747 dx02 = _mm_sub_pd(ix0,jx2);
1748 dy02 = _mm_sub_pd(iy0,jy2);
1749 dz02 = _mm_sub_pd(iz0,jz2);
1750 dx10 = _mm_sub_pd(ix1,jx0);
1751 dy10 = _mm_sub_pd(iy1,jy0);
1752 dz10 = _mm_sub_pd(iz1,jz0);
1753 dx11 = _mm_sub_pd(ix1,jx1);
1754 dy11 = _mm_sub_pd(iy1,jy1);
1755 dz11 = _mm_sub_pd(iz1,jz1);
1756 dx12 = _mm_sub_pd(ix1,jx2);
1757 dy12 = _mm_sub_pd(iy1,jy2);
1758 dz12 = _mm_sub_pd(iz1,jz2);
1759 dx20 = _mm_sub_pd(ix2,jx0);
1760 dy20 = _mm_sub_pd(iy2,jy0);
1761 dz20 = _mm_sub_pd(iz2,jz0);
1762 dx21 = _mm_sub_pd(ix2,jx1);
1763 dy21 = _mm_sub_pd(iy2,jy1);
1764 dz21 = _mm_sub_pd(iz2,jz1);
1765 dx22 = _mm_sub_pd(ix2,jx2);
1766 dy22 = _mm_sub_pd(iy2,jy2);
1767 dz22 = _mm_sub_pd(iz2,jz2);
1769 /* Calculate squared distance and things based on it */
1770 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1771 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1772 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1773 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1774 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1775 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1776 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1777 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1778 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1780 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1781 rinv01 = gmx_mm_invsqrt_pd(rsq01);
1782 rinv02 = gmx_mm_invsqrt_pd(rsq02);
1783 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1784 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1785 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1786 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1787 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1788 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1790 fjx0 = _mm_setzero_pd();
1791 fjy0 = _mm_setzero_pd();
1792 fjz0 = _mm_setzero_pd();
1793 fjx1 = _mm_setzero_pd();
1794 fjy1 = _mm_setzero_pd();
1795 fjz1 = _mm_setzero_pd();
1796 fjx2 = _mm_setzero_pd();
1797 fjy2 = _mm_setzero_pd();
1798 fjz2 = _mm_setzero_pd();
1800 /**************************
1801 * CALCULATE INTERACTIONS *
1802 **************************/
1804 r00 = _mm_mul_pd(rsq00,rinv00);
1806 /* Calculate table index by multiplying r with table scale and truncate to integer */
1807 rt = _mm_mul_pd(r00,vftabscale);
1808 vfitab = _mm_cvttpd_epi32(rt);
1810 vfeps = _mm_frcz_pd(rt);
1812 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1814 twovfeps = _mm_add_pd(vfeps,vfeps);
1815 vfitab = _mm_slli_epi32(vfitab,2);
1817 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1818 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1819 F = _mm_setzero_pd();
1820 GMX_MM_TRANSPOSE2_PD(Y,F);
1821 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1822 H = _mm_setzero_pd();
1823 GMX_MM_TRANSPOSE2_PD(G,H);
1824 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1825 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1826 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
1830 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1832 /* Update vectorial force */
1833 fix0 = _mm_macc_pd(dx00,fscal,fix0);
1834 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
1835 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
1837 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
1838 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
1839 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
1841 /**************************
1842 * CALCULATE INTERACTIONS *
1843 **************************/
1845 r01 = _mm_mul_pd(rsq01,rinv01);
1847 /* Calculate table index by multiplying r with table scale and truncate to integer */
1848 rt = _mm_mul_pd(r01,vftabscale);
1849 vfitab = _mm_cvttpd_epi32(rt);
1851 vfeps = _mm_frcz_pd(rt);
1853 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1855 twovfeps = _mm_add_pd(vfeps,vfeps);
1856 vfitab = _mm_slli_epi32(vfitab,2);
1858 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1859 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1860 F = _mm_setzero_pd();
1861 GMX_MM_TRANSPOSE2_PD(Y,F);
1862 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1863 H = _mm_setzero_pd();
1864 GMX_MM_TRANSPOSE2_PD(G,H);
1865 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1866 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1867 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq01,FF),_mm_mul_pd(vftabscale,rinv01)));
1871 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1873 /* Update vectorial force */
1874 fix0 = _mm_macc_pd(dx01,fscal,fix0);
1875 fiy0 = _mm_macc_pd(dy01,fscal,fiy0);
1876 fiz0 = _mm_macc_pd(dz01,fscal,fiz0);
1878 fjx1 = _mm_macc_pd(dx01,fscal,fjx1);
1879 fjy1 = _mm_macc_pd(dy01,fscal,fjy1);
1880 fjz1 = _mm_macc_pd(dz01,fscal,fjz1);
1882 /**************************
1883 * CALCULATE INTERACTIONS *
1884 **************************/
1886 r02 = _mm_mul_pd(rsq02,rinv02);
1888 /* Calculate table index by multiplying r with table scale and truncate to integer */
1889 rt = _mm_mul_pd(r02,vftabscale);
1890 vfitab = _mm_cvttpd_epi32(rt);
1892 vfeps = _mm_frcz_pd(rt);
1894 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1896 twovfeps = _mm_add_pd(vfeps,vfeps);
1897 vfitab = _mm_slli_epi32(vfitab,2);
1899 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1900 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1901 F = _mm_setzero_pd();
1902 GMX_MM_TRANSPOSE2_PD(Y,F);
1903 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1904 H = _mm_setzero_pd();
1905 GMX_MM_TRANSPOSE2_PD(G,H);
1906 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1907 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1908 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq02,FF),_mm_mul_pd(vftabscale,rinv02)));
1912 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1914 /* Update vectorial force */
1915 fix0 = _mm_macc_pd(dx02,fscal,fix0);
1916 fiy0 = _mm_macc_pd(dy02,fscal,fiy0);
1917 fiz0 = _mm_macc_pd(dz02,fscal,fiz0);
1919 fjx2 = _mm_macc_pd(dx02,fscal,fjx2);
1920 fjy2 = _mm_macc_pd(dy02,fscal,fjy2);
1921 fjz2 = _mm_macc_pd(dz02,fscal,fjz2);
1923 /**************************
1924 * CALCULATE INTERACTIONS *
1925 **************************/
1927 r10 = _mm_mul_pd(rsq10,rinv10);
1929 /* Calculate table index by multiplying r with table scale and truncate to integer */
1930 rt = _mm_mul_pd(r10,vftabscale);
1931 vfitab = _mm_cvttpd_epi32(rt);
1933 vfeps = _mm_frcz_pd(rt);
1935 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1937 twovfeps = _mm_add_pd(vfeps,vfeps);
1938 vfitab = _mm_slli_epi32(vfitab,2);
1940 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1941 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1942 F = _mm_setzero_pd();
1943 GMX_MM_TRANSPOSE2_PD(Y,F);
1944 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1945 H = _mm_setzero_pd();
1946 GMX_MM_TRANSPOSE2_PD(G,H);
1947 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1948 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1949 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
1953 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1955 /* Update vectorial force */
1956 fix1 = _mm_macc_pd(dx10,fscal,fix1);
1957 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
1958 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
1960 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
1961 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
1962 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
1964 /**************************
1965 * CALCULATE INTERACTIONS *
1966 **************************/
1968 r11 = _mm_mul_pd(rsq11,rinv11);
1970 /* Calculate table index by multiplying r with table scale and truncate to integer */
1971 rt = _mm_mul_pd(r11,vftabscale);
1972 vfitab = _mm_cvttpd_epi32(rt);
1974 vfeps = _mm_frcz_pd(rt);
1976 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1978 twovfeps = _mm_add_pd(vfeps,vfeps);
1979 vfitab = _mm_slli_epi32(vfitab,2);
1981 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1982 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1983 F = _mm_setzero_pd();
1984 GMX_MM_TRANSPOSE2_PD(Y,F);
1985 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1986 H = _mm_setzero_pd();
1987 GMX_MM_TRANSPOSE2_PD(G,H);
1988 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1989 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1990 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq11,FF),_mm_mul_pd(vftabscale,rinv11)));
1994 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1996 /* Update vectorial force */
1997 fix1 = _mm_macc_pd(dx11,fscal,fix1);
1998 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
1999 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
2001 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
2002 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
2003 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
2005 /**************************
2006 * CALCULATE INTERACTIONS *
2007 **************************/
2009 r12 = _mm_mul_pd(rsq12,rinv12);
2011 /* Calculate table index by multiplying r with table scale and truncate to integer */
2012 rt = _mm_mul_pd(r12,vftabscale);
2013 vfitab = _mm_cvttpd_epi32(rt);
2015 vfeps = _mm_frcz_pd(rt);
2017 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2019 twovfeps = _mm_add_pd(vfeps,vfeps);
2020 vfitab = _mm_slli_epi32(vfitab,2);
2022 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2023 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2024 F = _mm_setzero_pd();
2025 GMX_MM_TRANSPOSE2_PD(Y,F);
2026 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
2027 H = _mm_setzero_pd();
2028 GMX_MM_TRANSPOSE2_PD(G,H);
2029 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
2030 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
2031 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq12,FF),_mm_mul_pd(vftabscale,rinv12)));
2035 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2037 /* Update vectorial force */
2038 fix1 = _mm_macc_pd(dx12,fscal,fix1);
2039 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
2040 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
2042 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
2043 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
2044 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
2046 /**************************
2047 * CALCULATE INTERACTIONS *
2048 **************************/
2050 r20 = _mm_mul_pd(rsq20,rinv20);
2052 /* Calculate table index by multiplying r with table scale and truncate to integer */
2053 rt = _mm_mul_pd(r20,vftabscale);
2054 vfitab = _mm_cvttpd_epi32(rt);
2056 vfeps = _mm_frcz_pd(rt);
2058 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2060 twovfeps = _mm_add_pd(vfeps,vfeps);
2061 vfitab = _mm_slli_epi32(vfitab,2);
2063 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2064 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2065 F = _mm_setzero_pd();
2066 GMX_MM_TRANSPOSE2_PD(Y,F);
2067 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
2068 H = _mm_setzero_pd();
2069 GMX_MM_TRANSPOSE2_PD(G,H);
2070 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
2071 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
2072 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
2076 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2078 /* Update vectorial force */
2079 fix2 = _mm_macc_pd(dx20,fscal,fix2);
2080 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
2081 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
2083 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
2084 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
2085 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
2087 /**************************
2088 * CALCULATE INTERACTIONS *
2089 **************************/
2091 r21 = _mm_mul_pd(rsq21,rinv21);
2093 /* Calculate table index by multiplying r with table scale and truncate to integer */
2094 rt = _mm_mul_pd(r21,vftabscale);
2095 vfitab = _mm_cvttpd_epi32(rt);
2097 vfeps = _mm_frcz_pd(rt);
2099 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2101 twovfeps = _mm_add_pd(vfeps,vfeps);
2102 vfitab = _mm_slli_epi32(vfitab,2);
2104 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2105 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2106 F = _mm_setzero_pd();
2107 GMX_MM_TRANSPOSE2_PD(Y,F);
2108 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
2109 H = _mm_setzero_pd();
2110 GMX_MM_TRANSPOSE2_PD(G,H);
2111 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
2112 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
2113 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq21,FF),_mm_mul_pd(vftabscale,rinv21)));
2117 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2119 /* Update vectorial force */
2120 fix2 = _mm_macc_pd(dx21,fscal,fix2);
2121 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
2122 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
2124 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
2125 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
2126 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
2128 /**************************
2129 * CALCULATE INTERACTIONS *
2130 **************************/
2132 r22 = _mm_mul_pd(rsq22,rinv22);
2134 /* Calculate table index by multiplying r with table scale and truncate to integer */
2135 rt = _mm_mul_pd(r22,vftabscale);
2136 vfitab = _mm_cvttpd_epi32(rt);
2138 vfeps = _mm_frcz_pd(rt);
2140 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2142 twovfeps = _mm_add_pd(vfeps,vfeps);
2143 vfitab = _mm_slli_epi32(vfitab,2);
2145 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2146 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2147 F = _mm_setzero_pd();
2148 GMX_MM_TRANSPOSE2_PD(Y,F);
2149 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
2150 H = _mm_setzero_pd();
2151 GMX_MM_TRANSPOSE2_PD(G,H);
2152 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
2153 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
2154 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq22,FF),_mm_mul_pd(vftabscale,rinv22)));
2158 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2160 /* Update vectorial force */
2161 fix2 = _mm_macc_pd(dx22,fscal,fix2);
2162 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
2163 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
2165 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
2166 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
2167 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
2169 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2171 /* Inner loop uses 378 flops */
2174 /* End of innermost loop */
2176 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2177 f+i_coord_offset,fshift+i_shift_offset);
2179 /* Increment number of inner iterations */
2180 inneriter += j_index_end - j_index_start;
2182 /* Outer loop uses 18 flops */
2185 /* Increment number of outer iterations */
2188 /* Update outer/inner flops */
2190 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_F,outeriter*18 + inneriter*378);