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_ElecRFCut_VdwLJSh_GeomW4W4_VF_avx_128_fma_double
38 * Electrostatics interaction: ReactionField
39 * VdW interaction: LennardJones
40 * Geometry: Water4-Water4
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecRFCut_VdwLJSh_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);
100 __m128d dummy_mask,cutoff_mask;
101 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
102 __m128d one = _mm_set1_pd(1.0);
103 __m128d two = _mm_set1_pd(2.0);
109 jindex = nlist->jindex;
111 shiftidx = nlist->shift;
113 shiftvec = fr->shift_vec[0];
114 fshift = fr->fshift[0];
115 facel = _mm_set1_pd(fr->epsfac);
116 charge = mdatoms->chargeA;
117 krf = _mm_set1_pd(fr->ic->k_rf);
118 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
119 crf = _mm_set1_pd(fr->ic->c_rf);
120 nvdwtype = fr->ntype;
122 vdwtype = mdatoms->typeA;
124 /* Setup water-specific parameters */
125 inr = nlist->iinr[0];
126 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
127 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
128 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
129 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
131 jq1 = _mm_set1_pd(charge[inr+1]);
132 jq2 = _mm_set1_pd(charge[inr+2]);
133 jq3 = _mm_set1_pd(charge[inr+3]);
134 vdwjidx0A = 2*vdwtype[inr+0];
135 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
136 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
137 qq11 = _mm_mul_pd(iq1,jq1);
138 qq12 = _mm_mul_pd(iq1,jq2);
139 qq13 = _mm_mul_pd(iq1,jq3);
140 qq21 = _mm_mul_pd(iq2,jq1);
141 qq22 = _mm_mul_pd(iq2,jq2);
142 qq23 = _mm_mul_pd(iq2,jq3);
143 qq31 = _mm_mul_pd(iq3,jq1);
144 qq32 = _mm_mul_pd(iq3,jq2);
145 qq33 = _mm_mul_pd(iq3,jq3);
147 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
148 rcutoff_scalar = fr->rcoulomb;
149 rcutoff = _mm_set1_pd(rcutoff_scalar);
150 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
152 sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
153 rvdw = _mm_set1_pd(fr->rvdw);
155 /* Avoid stupid compiler warnings */
163 /* Start outer loop over neighborlists */
164 for(iidx=0; iidx<nri; iidx++)
166 /* Load shift vector for this list */
167 i_shift_offset = DIM*shiftidx[iidx];
169 /* Load limits for loop over neighbors */
170 j_index_start = jindex[iidx];
171 j_index_end = jindex[iidx+1];
173 /* Get outer coordinate index */
175 i_coord_offset = DIM*inr;
177 /* Load i particle coords and add shift vector */
178 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
179 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
181 fix0 = _mm_setzero_pd();
182 fiy0 = _mm_setzero_pd();
183 fiz0 = _mm_setzero_pd();
184 fix1 = _mm_setzero_pd();
185 fiy1 = _mm_setzero_pd();
186 fiz1 = _mm_setzero_pd();
187 fix2 = _mm_setzero_pd();
188 fiy2 = _mm_setzero_pd();
189 fiz2 = _mm_setzero_pd();
190 fix3 = _mm_setzero_pd();
191 fiy3 = _mm_setzero_pd();
192 fiz3 = _mm_setzero_pd();
194 /* Reset potential sums */
195 velecsum = _mm_setzero_pd();
196 vvdwsum = _mm_setzero_pd();
198 /* Start inner kernel loop */
199 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
202 /* Get j neighbor index, and coordinate index */
205 j_coord_offsetA = DIM*jnrA;
206 j_coord_offsetB = DIM*jnrB;
208 /* load j atom coordinates */
209 gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
210 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
211 &jy2,&jz2,&jx3,&jy3,&jz3);
213 /* Calculate displacement vector */
214 dx00 = _mm_sub_pd(ix0,jx0);
215 dy00 = _mm_sub_pd(iy0,jy0);
216 dz00 = _mm_sub_pd(iz0,jz0);
217 dx11 = _mm_sub_pd(ix1,jx1);
218 dy11 = _mm_sub_pd(iy1,jy1);
219 dz11 = _mm_sub_pd(iz1,jz1);
220 dx12 = _mm_sub_pd(ix1,jx2);
221 dy12 = _mm_sub_pd(iy1,jy2);
222 dz12 = _mm_sub_pd(iz1,jz2);
223 dx13 = _mm_sub_pd(ix1,jx3);
224 dy13 = _mm_sub_pd(iy1,jy3);
225 dz13 = _mm_sub_pd(iz1,jz3);
226 dx21 = _mm_sub_pd(ix2,jx1);
227 dy21 = _mm_sub_pd(iy2,jy1);
228 dz21 = _mm_sub_pd(iz2,jz1);
229 dx22 = _mm_sub_pd(ix2,jx2);
230 dy22 = _mm_sub_pd(iy2,jy2);
231 dz22 = _mm_sub_pd(iz2,jz2);
232 dx23 = _mm_sub_pd(ix2,jx3);
233 dy23 = _mm_sub_pd(iy2,jy3);
234 dz23 = _mm_sub_pd(iz2,jz3);
235 dx31 = _mm_sub_pd(ix3,jx1);
236 dy31 = _mm_sub_pd(iy3,jy1);
237 dz31 = _mm_sub_pd(iz3,jz1);
238 dx32 = _mm_sub_pd(ix3,jx2);
239 dy32 = _mm_sub_pd(iy3,jy2);
240 dz32 = _mm_sub_pd(iz3,jz2);
241 dx33 = _mm_sub_pd(ix3,jx3);
242 dy33 = _mm_sub_pd(iy3,jy3);
243 dz33 = _mm_sub_pd(iz3,jz3);
245 /* Calculate squared distance and things based on it */
246 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
247 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
248 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
249 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
250 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
251 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
252 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
253 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
254 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
255 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
257 rinv11 = gmx_mm_invsqrt_pd(rsq11);
258 rinv12 = gmx_mm_invsqrt_pd(rsq12);
259 rinv13 = gmx_mm_invsqrt_pd(rsq13);
260 rinv21 = gmx_mm_invsqrt_pd(rsq21);
261 rinv22 = gmx_mm_invsqrt_pd(rsq22);
262 rinv23 = gmx_mm_invsqrt_pd(rsq23);
263 rinv31 = gmx_mm_invsqrt_pd(rsq31);
264 rinv32 = gmx_mm_invsqrt_pd(rsq32);
265 rinv33 = gmx_mm_invsqrt_pd(rsq33);
267 rinvsq00 = gmx_mm_inv_pd(rsq00);
268 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
269 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
270 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
271 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
272 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
273 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
274 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
275 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
276 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
278 fjx0 = _mm_setzero_pd();
279 fjy0 = _mm_setzero_pd();
280 fjz0 = _mm_setzero_pd();
281 fjx1 = _mm_setzero_pd();
282 fjy1 = _mm_setzero_pd();
283 fjz1 = _mm_setzero_pd();
284 fjx2 = _mm_setzero_pd();
285 fjy2 = _mm_setzero_pd();
286 fjz2 = _mm_setzero_pd();
287 fjx3 = _mm_setzero_pd();
288 fjy3 = _mm_setzero_pd();
289 fjz3 = _mm_setzero_pd();
291 /**************************
292 * CALCULATE INTERACTIONS *
293 **************************/
295 if (gmx_mm_any_lt(rsq00,rcutoff2))
298 /* LENNARD-JONES DISPERSION/REPULSION */
300 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
301 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
302 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
303 vvdw = _mm_msub_pd(_mm_nmacc_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
304 _mm_mul_pd(_mm_nmacc_pd( c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
305 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
307 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
309 /* Update potential sum for this i atom from the interaction with this j atom. */
310 vvdw = _mm_and_pd(vvdw,cutoff_mask);
311 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
315 fscal = _mm_and_pd(fscal,cutoff_mask);
317 /* Update vectorial force */
318 fix0 = _mm_macc_pd(dx00,fscal,fix0);
319 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
320 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
322 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
323 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
324 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
328 /**************************
329 * CALCULATE INTERACTIONS *
330 **************************/
332 if (gmx_mm_any_lt(rsq11,rcutoff2))
335 /* REACTION-FIELD ELECTROSTATICS */
336 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_macc_pd(krf,rsq11,rinv11),crf));
337 felec = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
339 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
341 /* Update potential sum for this i atom from the interaction with this j atom. */
342 velec = _mm_and_pd(velec,cutoff_mask);
343 velecsum = _mm_add_pd(velecsum,velec);
347 fscal = _mm_and_pd(fscal,cutoff_mask);
349 /* Update vectorial force */
350 fix1 = _mm_macc_pd(dx11,fscal,fix1);
351 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
352 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
354 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
355 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
356 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
360 /**************************
361 * CALCULATE INTERACTIONS *
362 **************************/
364 if (gmx_mm_any_lt(rsq12,rcutoff2))
367 /* REACTION-FIELD ELECTROSTATICS */
368 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_macc_pd(krf,rsq12,rinv12),crf));
369 felec = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
371 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
373 /* Update potential sum for this i atom from the interaction with this j atom. */
374 velec = _mm_and_pd(velec,cutoff_mask);
375 velecsum = _mm_add_pd(velecsum,velec);
379 fscal = _mm_and_pd(fscal,cutoff_mask);
381 /* Update vectorial force */
382 fix1 = _mm_macc_pd(dx12,fscal,fix1);
383 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
384 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
386 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
387 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
388 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
392 /**************************
393 * CALCULATE INTERACTIONS *
394 **************************/
396 if (gmx_mm_any_lt(rsq13,rcutoff2))
399 /* REACTION-FIELD ELECTROSTATICS */
400 velec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_macc_pd(krf,rsq13,rinv13),crf));
401 felec = _mm_mul_pd(qq13,_mm_msub_pd(rinv13,rinvsq13,krf2));
403 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
405 /* Update potential sum for this i atom from the interaction with this j atom. */
406 velec = _mm_and_pd(velec,cutoff_mask);
407 velecsum = _mm_add_pd(velecsum,velec);
411 fscal = _mm_and_pd(fscal,cutoff_mask);
413 /* Update vectorial force */
414 fix1 = _mm_macc_pd(dx13,fscal,fix1);
415 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
416 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
418 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
419 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
420 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
424 /**************************
425 * CALCULATE INTERACTIONS *
426 **************************/
428 if (gmx_mm_any_lt(rsq21,rcutoff2))
431 /* REACTION-FIELD ELECTROSTATICS */
432 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_macc_pd(krf,rsq21,rinv21),crf));
433 felec = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
435 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
437 /* Update potential sum for this i atom from the interaction with this j atom. */
438 velec = _mm_and_pd(velec,cutoff_mask);
439 velecsum = _mm_add_pd(velecsum,velec);
443 fscal = _mm_and_pd(fscal,cutoff_mask);
445 /* Update vectorial force */
446 fix2 = _mm_macc_pd(dx21,fscal,fix2);
447 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
448 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
450 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
451 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
452 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
456 /**************************
457 * CALCULATE INTERACTIONS *
458 **************************/
460 if (gmx_mm_any_lt(rsq22,rcutoff2))
463 /* REACTION-FIELD ELECTROSTATICS */
464 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_macc_pd(krf,rsq22,rinv22),crf));
465 felec = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
467 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
469 /* Update potential sum for this i atom from the interaction with this j atom. */
470 velec = _mm_and_pd(velec,cutoff_mask);
471 velecsum = _mm_add_pd(velecsum,velec);
475 fscal = _mm_and_pd(fscal,cutoff_mask);
477 /* Update vectorial force */
478 fix2 = _mm_macc_pd(dx22,fscal,fix2);
479 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
480 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
482 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
483 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
484 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
488 /**************************
489 * CALCULATE INTERACTIONS *
490 **************************/
492 if (gmx_mm_any_lt(rsq23,rcutoff2))
495 /* REACTION-FIELD ELECTROSTATICS */
496 velec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_macc_pd(krf,rsq23,rinv23),crf));
497 felec = _mm_mul_pd(qq23,_mm_msub_pd(rinv23,rinvsq23,krf2));
499 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
501 /* Update potential sum for this i atom from the interaction with this j atom. */
502 velec = _mm_and_pd(velec,cutoff_mask);
503 velecsum = _mm_add_pd(velecsum,velec);
507 fscal = _mm_and_pd(fscal,cutoff_mask);
509 /* Update vectorial force */
510 fix2 = _mm_macc_pd(dx23,fscal,fix2);
511 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
512 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
514 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
515 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
516 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
520 /**************************
521 * CALCULATE INTERACTIONS *
522 **************************/
524 if (gmx_mm_any_lt(rsq31,rcutoff2))
527 /* REACTION-FIELD ELECTROSTATICS */
528 velec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_macc_pd(krf,rsq31,rinv31),crf));
529 felec = _mm_mul_pd(qq31,_mm_msub_pd(rinv31,rinvsq31,krf2));
531 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
533 /* Update potential sum for this i atom from the interaction with this j atom. */
534 velec = _mm_and_pd(velec,cutoff_mask);
535 velecsum = _mm_add_pd(velecsum,velec);
539 fscal = _mm_and_pd(fscal,cutoff_mask);
541 /* Update vectorial force */
542 fix3 = _mm_macc_pd(dx31,fscal,fix3);
543 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
544 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
546 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
547 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
548 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
552 /**************************
553 * CALCULATE INTERACTIONS *
554 **************************/
556 if (gmx_mm_any_lt(rsq32,rcutoff2))
559 /* REACTION-FIELD ELECTROSTATICS */
560 velec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_macc_pd(krf,rsq32,rinv32),crf));
561 felec = _mm_mul_pd(qq32,_mm_msub_pd(rinv32,rinvsq32,krf2));
563 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
565 /* Update potential sum for this i atom from the interaction with this j atom. */
566 velec = _mm_and_pd(velec,cutoff_mask);
567 velecsum = _mm_add_pd(velecsum,velec);
571 fscal = _mm_and_pd(fscal,cutoff_mask);
573 /* Update vectorial force */
574 fix3 = _mm_macc_pd(dx32,fscal,fix3);
575 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
576 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
578 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
579 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
580 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
584 /**************************
585 * CALCULATE INTERACTIONS *
586 **************************/
588 if (gmx_mm_any_lt(rsq33,rcutoff2))
591 /* REACTION-FIELD ELECTROSTATICS */
592 velec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_macc_pd(krf,rsq33,rinv33),crf));
593 felec = _mm_mul_pd(qq33,_mm_msub_pd(rinv33,rinvsq33,krf2));
595 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
597 /* Update potential sum for this i atom from the interaction with this j atom. */
598 velec = _mm_and_pd(velec,cutoff_mask);
599 velecsum = _mm_add_pd(velecsum,velec);
603 fscal = _mm_and_pd(fscal,cutoff_mask);
605 /* Update vectorial force */
606 fix3 = _mm_macc_pd(dx33,fscal,fix3);
607 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
608 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
610 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
611 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
612 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
616 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);
618 /* Inner loop uses 398 flops */
625 j_coord_offsetA = DIM*jnrA;
627 /* load j atom coordinates */
628 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
629 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
630 &jy2,&jz2,&jx3,&jy3,&jz3);
632 /* Calculate displacement vector */
633 dx00 = _mm_sub_pd(ix0,jx0);
634 dy00 = _mm_sub_pd(iy0,jy0);
635 dz00 = _mm_sub_pd(iz0,jz0);
636 dx11 = _mm_sub_pd(ix1,jx1);
637 dy11 = _mm_sub_pd(iy1,jy1);
638 dz11 = _mm_sub_pd(iz1,jz1);
639 dx12 = _mm_sub_pd(ix1,jx2);
640 dy12 = _mm_sub_pd(iy1,jy2);
641 dz12 = _mm_sub_pd(iz1,jz2);
642 dx13 = _mm_sub_pd(ix1,jx3);
643 dy13 = _mm_sub_pd(iy1,jy3);
644 dz13 = _mm_sub_pd(iz1,jz3);
645 dx21 = _mm_sub_pd(ix2,jx1);
646 dy21 = _mm_sub_pd(iy2,jy1);
647 dz21 = _mm_sub_pd(iz2,jz1);
648 dx22 = _mm_sub_pd(ix2,jx2);
649 dy22 = _mm_sub_pd(iy2,jy2);
650 dz22 = _mm_sub_pd(iz2,jz2);
651 dx23 = _mm_sub_pd(ix2,jx3);
652 dy23 = _mm_sub_pd(iy2,jy3);
653 dz23 = _mm_sub_pd(iz2,jz3);
654 dx31 = _mm_sub_pd(ix3,jx1);
655 dy31 = _mm_sub_pd(iy3,jy1);
656 dz31 = _mm_sub_pd(iz3,jz1);
657 dx32 = _mm_sub_pd(ix3,jx2);
658 dy32 = _mm_sub_pd(iy3,jy2);
659 dz32 = _mm_sub_pd(iz3,jz2);
660 dx33 = _mm_sub_pd(ix3,jx3);
661 dy33 = _mm_sub_pd(iy3,jy3);
662 dz33 = _mm_sub_pd(iz3,jz3);
664 /* Calculate squared distance and things based on it */
665 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
666 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
667 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
668 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
669 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
670 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
671 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
672 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
673 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
674 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
676 rinv11 = gmx_mm_invsqrt_pd(rsq11);
677 rinv12 = gmx_mm_invsqrt_pd(rsq12);
678 rinv13 = gmx_mm_invsqrt_pd(rsq13);
679 rinv21 = gmx_mm_invsqrt_pd(rsq21);
680 rinv22 = gmx_mm_invsqrt_pd(rsq22);
681 rinv23 = gmx_mm_invsqrt_pd(rsq23);
682 rinv31 = gmx_mm_invsqrt_pd(rsq31);
683 rinv32 = gmx_mm_invsqrt_pd(rsq32);
684 rinv33 = gmx_mm_invsqrt_pd(rsq33);
686 rinvsq00 = gmx_mm_inv_pd(rsq00);
687 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
688 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
689 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
690 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
691 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
692 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
693 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
694 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
695 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
697 fjx0 = _mm_setzero_pd();
698 fjy0 = _mm_setzero_pd();
699 fjz0 = _mm_setzero_pd();
700 fjx1 = _mm_setzero_pd();
701 fjy1 = _mm_setzero_pd();
702 fjz1 = _mm_setzero_pd();
703 fjx2 = _mm_setzero_pd();
704 fjy2 = _mm_setzero_pd();
705 fjz2 = _mm_setzero_pd();
706 fjx3 = _mm_setzero_pd();
707 fjy3 = _mm_setzero_pd();
708 fjz3 = _mm_setzero_pd();
710 /**************************
711 * CALCULATE INTERACTIONS *
712 **************************/
714 if (gmx_mm_any_lt(rsq00,rcutoff2))
717 /* LENNARD-JONES DISPERSION/REPULSION */
719 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
720 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
721 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
722 vvdw = _mm_msub_pd(_mm_nmacc_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
723 _mm_mul_pd(_mm_nmacc_pd( c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
724 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
726 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
728 /* Update potential sum for this i atom from the interaction with this j atom. */
729 vvdw = _mm_and_pd(vvdw,cutoff_mask);
730 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
731 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
735 fscal = _mm_and_pd(fscal,cutoff_mask);
737 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
739 /* Update vectorial force */
740 fix0 = _mm_macc_pd(dx00,fscal,fix0);
741 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
742 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
744 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
745 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
746 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
750 /**************************
751 * CALCULATE INTERACTIONS *
752 **************************/
754 if (gmx_mm_any_lt(rsq11,rcutoff2))
757 /* REACTION-FIELD ELECTROSTATICS */
758 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_macc_pd(krf,rsq11,rinv11),crf));
759 felec = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
761 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
763 /* Update potential sum for this i atom from the interaction with this j atom. */
764 velec = _mm_and_pd(velec,cutoff_mask);
765 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
766 velecsum = _mm_add_pd(velecsum,velec);
770 fscal = _mm_and_pd(fscal,cutoff_mask);
772 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
774 /* Update vectorial force */
775 fix1 = _mm_macc_pd(dx11,fscal,fix1);
776 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
777 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
779 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
780 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
781 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
785 /**************************
786 * CALCULATE INTERACTIONS *
787 **************************/
789 if (gmx_mm_any_lt(rsq12,rcutoff2))
792 /* REACTION-FIELD ELECTROSTATICS */
793 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_macc_pd(krf,rsq12,rinv12),crf));
794 felec = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
796 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
798 /* Update potential sum for this i atom from the interaction with this j atom. */
799 velec = _mm_and_pd(velec,cutoff_mask);
800 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
801 velecsum = _mm_add_pd(velecsum,velec);
805 fscal = _mm_and_pd(fscal,cutoff_mask);
807 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
809 /* Update vectorial force */
810 fix1 = _mm_macc_pd(dx12,fscal,fix1);
811 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
812 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
814 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
815 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
816 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
820 /**************************
821 * CALCULATE INTERACTIONS *
822 **************************/
824 if (gmx_mm_any_lt(rsq13,rcutoff2))
827 /* REACTION-FIELD ELECTROSTATICS */
828 velec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_macc_pd(krf,rsq13,rinv13),crf));
829 felec = _mm_mul_pd(qq13,_mm_msub_pd(rinv13,rinvsq13,krf2));
831 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
833 /* Update potential sum for this i atom from the interaction with this j atom. */
834 velec = _mm_and_pd(velec,cutoff_mask);
835 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
836 velecsum = _mm_add_pd(velecsum,velec);
840 fscal = _mm_and_pd(fscal,cutoff_mask);
842 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
844 /* Update vectorial force */
845 fix1 = _mm_macc_pd(dx13,fscal,fix1);
846 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
847 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
849 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
850 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
851 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
855 /**************************
856 * CALCULATE INTERACTIONS *
857 **************************/
859 if (gmx_mm_any_lt(rsq21,rcutoff2))
862 /* REACTION-FIELD ELECTROSTATICS */
863 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_macc_pd(krf,rsq21,rinv21),crf));
864 felec = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
866 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
868 /* Update potential sum for this i atom from the interaction with this j atom. */
869 velec = _mm_and_pd(velec,cutoff_mask);
870 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
871 velecsum = _mm_add_pd(velecsum,velec);
875 fscal = _mm_and_pd(fscal,cutoff_mask);
877 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
879 /* Update vectorial force */
880 fix2 = _mm_macc_pd(dx21,fscal,fix2);
881 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
882 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
884 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
885 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
886 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
890 /**************************
891 * CALCULATE INTERACTIONS *
892 **************************/
894 if (gmx_mm_any_lt(rsq22,rcutoff2))
897 /* REACTION-FIELD ELECTROSTATICS */
898 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_macc_pd(krf,rsq22,rinv22),crf));
899 felec = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
901 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
903 /* Update potential sum for this i atom from the interaction with this j atom. */
904 velec = _mm_and_pd(velec,cutoff_mask);
905 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
906 velecsum = _mm_add_pd(velecsum,velec);
910 fscal = _mm_and_pd(fscal,cutoff_mask);
912 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
914 /* Update vectorial force */
915 fix2 = _mm_macc_pd(dx22,fscal,fix2);
916 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
917 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
919 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
920 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
921 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
925 /**************************
926 * CALCULATE INTERACTIONS *
927 **************************/
929 if (gmx_mm_any_lt(rsq23,rcutoff2))
932 /* REACTION-FIELD ELECTROSTATICS */
933 velec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_macc_pd(krf,rsq23,rinv23),crf));
934 felec = _mm_mul_pd(qq23,_mm_msub_pd(rinv23,rinvsq23,krf2));
936 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
938 /* Update potential sum for this i atom from the interaction with this j atom. */
939 velec = _mm_and_pd(velec,cutoff_mask);
940 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
941 velecsum = _mm_add_pd(velecsum,velec);
945 fscal = _mm_and_pd(fscal,cutoff_mask);
947 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
949 /* Update vectorial force */
950 fix2 = _mm_macc_pd(dx23,fscal,fix2);
951 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
952 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
954 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
955 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
956 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
960 /**************************
961 * CALCULATE INTERACTIONS *
962 **************************/
964 if (gmx_mm_any_lt(rsq31,rcutoff2))
967 /* REACTION-FIELD ELECTROSTATICS */
968 velec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_macc_pd(krf,rsq31,rinv31),crf));
969 felec = _mm_mul_pd(qq31,_mm_msub_pd(rinv31,rinvsq31,krf2));
971 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
973 /* Update potential sum for this i atom from the interaction with this j atom. */
974 velec = _mm_and_pd(velec,cutoff_mask);
975 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
976 velecsum = _mm_add_pd(velecsum,velec);
980 fscal = _mm_and_pd(fscal,cutoff_mask);
982 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
984 /* Update vectorial force */
985 fix3 = _mm_macc_pd(dx31,fscal,fix3);
986 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
987 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
989 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
990 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
991 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
995 /**************************
996 * CALCULATE INTERACTIONS *
997 **************************/
999 if (gmx_mm_any_lt(rsq32,rcutoff2))
1002 /* REACTION-FIELD ELECTROSTATICS */
1003 velec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_macc_pd(krf,rsq32,rinv32),crf));
1004 felec = _mm_mul_pd(qq32,_mm_msub_pd(rinv32,rinvsq32,krf2));
1006 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
1008 /* Update potential sum for this i atom from the interaction with this j atom. */
1009 velec = _mm_and_pd(velec,cutoff_mask);
1010 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1011 velecsum = _mm_add_pd(velecsum,velec);
1015 fscal = _mm_and_pd(fscal,cutoff_mask);
1017 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1019 /* Update vectorial force */
1020 fix3 = _mm_macc_pd(dx32,fscal,fix3);
1021 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
1022 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
1024 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
1025 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
1026 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
1030 /**************************
1031 * CALCULATE INTERACTIONS *
1032 **************************/
1034 if (gmx_mm_any_lt(rsq33,rcutoff2))
1037 /* REACTION-FIELD ELECTROSTATICS */
1038 velec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_macc_pd(krf,rsq33,rinv33),crf));
1039 felec = _mm_mul_pd(qq33,_mm_msub_pd(rinv33,rinvsq33,krf2));
1041 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
1043 /* Update potential sum for this i atom from the interaction with this j atom. */
1044 velec = _mm_and_pd(velec,cutoff_mask);
1045 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1046 velecsum = _mm_add_pd(velecsum,velec);
1050 fscal = _mm_and_pd(fscal,cutoff_mask);
1052 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1054 /* Update vectorial force */
1055 fix3 = _mm_macc_pd(dx33,fscal,fix3);
1056 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
1057 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
1059 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
1060 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
1061 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
1065 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1067 /* Inner loop uses 398 flops */
1070 /* End of innermost loop */
1072 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1073 f+i_coord_offset,fshift+i_shift_offset);
1076 /* Update potential energies */
1077 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1078 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1080 /* Increment number of inner iterations */
1081 inneriter += j_index_end - j_index_start;
1083 /* Outer loop uses 26 flops */
1086 /* Increment number of outer iterations */
1089 /* Update outer/inner flops */
1091 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*398);
1094 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_F_avx_128_fma_double
1095 * Electrostatics interaction: ReactionField
1096 * VdW interaction: LennardJones
1097 * Geometry: Water4-Water4
1098 * Calculate force/pot: Force
1101 nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_F_avx_128_fma_double
1102 (t_nblist * gmx_restrict nlist,
1103 rvec * gmx_restrict xx,
1104 rvec * gmx_restrict ff,
1105 t_forcerec * gmx_restrict fr,
1106 t_mdatoms * gmx_restrict mdatoms,
1107 nb_kernel_data_t * gmx_restrict kernel_data,
1108 t_nrnb * gmx_restrict nrnb)
1110 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1111 * just 0 for non-waters.
1112 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1113 * jnr indices corresponding to data put in the four positions in the SIMD register.
1115 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1116 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1118 int j_coord_offsetA,j_coord_offsetB;
1119 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1120 real rcutoff_scalar;
1121 real *shiftvec,*fshift,*x,*f;
1122 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1124 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1126 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1128 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1130 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1131 int vdwjidx0A,vdwjidx0B;
1132 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1133 int vdwjidx1A,vdwjidx1B;
1134 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1135 int vdwjidx2A,vdwjidx2B;
1136 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1137 int vdwjidx3A,vdwjidx3B;
1138 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1139 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1140 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1141 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1142 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1143 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1144 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1145 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1146 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1147 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1148 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1149 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
1152 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1155 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
1156 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
1157 __m128d dummy_mask,cutoff_mask;
1158 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1159 __m128d one = _mm_set1_pd(1.0);
1160 __m128d two = _mm_set1_pd(2.0);
1166 jindex = nlist->jindex;
1168 shiftidx = nlist->shift;
1170 shiftvec = fr->shift_vec[0];
1171 fshift = fr->fshift[0];
1172 facel = _mm_set1_pd(fr->epsfac);
1173 charge = mdatoms->chargeA;
1174 krf = _mm_set1_pd(fr->ic->k_rf);
1175 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
1176 crf = _mm_set1_pd(fr->ic->c_rf);
1177 nvdwtype = fr->ntype;
1178 vdwparam = fr->nbfp;
1179 vdwtype = mdatoms->typeA;
1181 /* Setup water-specific parameters */
1182 inr = nlist->iinr[0];
1183 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1184 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1185 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
1186 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1188 jq1 = _mm_set1_pd(charge[inr+1]);
1189 jq2 = _mm_set1_pd(charge[inr+2]);
1190 jq3 = _mm_set1_pd(charge[inr+3]);
1191 vdwjidx0A = 2*vdwtype[inr+0];
1192 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1193 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1194 qq11 = _mm_mul_pd(iq1,jq1);
1195 qq12 = _mm_mul_pd(iq1,jq2);
1196 qq13 = _mm_mul_pd(iq1,jq3);
1197 qq21 = _mm_mul_pd(iq2,jq1);
1198 qq22 = _mm_mul_pd(iq2,jq2);
1199 qq23 = _mm_mul_pd(iq2,jq3);
1200 qq31 = _mm_mul_pd(iq3,jq1);
1201 qq32 = _mm_mul_pd(iq3,jq2);
1202 qq33 = _mm_mul_pd(iq3,jq3);
1204 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1205 rcutoff_scalar = fr->rcoulomb;
1206 rcutoff = _mm_set1_pd(rcutoff_scalar);
1207 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
1209 sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
1210 rvdw = _mm_set1_pd(fr->rvdw);
1212 /* Avoid stupid compiler warnings */
1214 j_coord_offsetA = 0;
1215 j_coord_offsetB = 0;
1220 /* Start outer loop over neighborlists */
1221 for(iidx=0; iidx<nri; iidx++)
1223 /* Load shift vector for this list */
1224 i_shift_offset = DIM*shiftidx[iidx];
1226 /* Load limits for loop over neighbors */
1227 j_index_start = jindex[iidx];
1228 j_index_end = jindex[iidx+1];
1230 /* Get outer coordinate index */
1232 i_coord_offset = DIM*inr;
1234 /* Load i particle coords and add shift vector */
1235 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1236 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1238 fix0 = _mm_setzero_pd();
1239 fiy0 = _mm_setzero_pd();
1240 fiz0 = _mm_setzero_pd();
1241 fix1 = _mm_setzero_pd();
1242 fiy1 = _mm_setzero_pd();
1243 fiz1 = _mm_setzero_pd();
1244 fix2 = _mm_setzero_pd();
1245 fiy2 = _mm_setzero_pd();
1246 fiz2 = _mm_setzero_pd();
1247 fix3 = _mm_setzero_pd();
1248 fiy3 = _mm_setzero_pd();
1249 fiz3 = _mm_setzero_pd();
1251 /* Start inner kernel loop */
1252 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1255 /* Get j neighbor index, and coordinate index */
1257 jnrB = jjnr[jidx+1];
1258 j_coord_offsetA = DIM*jnrA;
1259 j_coord_offsetB = DIM*jnrB;
1261 /* load j atom coordinates */
1262 gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1263 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1264 &jy2,&jz2,&jx3,&jy3,&jz3);
1266 /* Calculate displacement vector */
1267 dx00 = _mm_sub_pd(ix0,jx0);
1268 dy00 = _mm_sub_pd(iy0,jy0);
1269 dz00 = _mm_sub_pd(iz0,jz0);
1270 dx11 = _mm_sub_pd(ix1,jx1);
1271 dy11 = _mm_sub_pd(iy1,jy1);
1272 dz11 = _mm_sub_pd(iz1,jz1);
1273 dx12 = _mm_sub_pd(ix1,jx2);
1274 dy12 = _mm_sub_pd(iy1,jy2);
1275 dz12 = _mm_sub_pd(iz1,jz2);
1276 dx13 = _mm_sub_pd(ix1,jx3);
1277 dy13 = _mm_sub_pd(iy1,jy3);
1278 dz13 = _mm_sub_pd(iz1,jz3);
1279 dx21 = _mm_sub_pd(ix2,jx1);
1280 dy21 = _mm_sub_pd(iy2,jy1);
1281 dz21 = _mm_sub_pd(iz2,jz1);
1282 dx22 = _mm_sub_pd(ix2,jx2);
1283 dy22 = _mm_sub_pd(iy2,jy2);
1284 dz22 = _mm_sub_pd(iz2,jz2);
1285 dx23 = _mm_sub_pd(ix2,jx3);
1286 dy23 = _mm_sub_pd(iy2,jy3);
1287 dz23 = _mm_sub_pd(iz2,jz3);
1288 dx31 = _mm_sub_pd(ix3,jx1);
1289 dy31 = _mm_sub_pd(iy3,jy1);
1290 dz31 = _mm_sub_pd(iz3,jz1);
1291 dx32 = _mm_sub_pd(ix3,jx2);
1292 dy32 = _mm_sub_pd(iy3,jy2);
1293 dz32 = _mm_sub_pd(iz3,jz2);
1294 dx33 = _mm_sub_pd(ix3,jx3);
1295 dy33 = _mm_sub_pd(iy3,jy3);
1296 dz33 = _mm_sub_pd(iz3,jz3);
1298 /* Calculate squared distance and things based on it */
1299 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1300 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1301 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1302 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1303 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1304 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1305 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1306 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1307 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1308 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1310 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1311 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1312 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1313 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1314 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1315 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1316 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1317 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1318 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1320 rinvsq00 = gmx_mm_inv_pd(rsq00);
1321 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1322 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1323 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1324 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1325 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1326 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1327 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1328 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1329 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1331 fjx0 = _mm_setzero_pd();
1332 fjy0 = _mm_setzero_pd();
1333 fjz0 = _mm_setzero_pd();
1334 fjx1 = _mm_setzero_pd();
1335 fjy1 = _mm_setzero_pd();
1336 fjz1 = _mm_setzero_pd();
1337 fjx2 = _mm_setzero_pd();
1338 fjy2 = _mm_setzero_pd();
1339 fjz2 = _mm_setzero_pd();
1340 fjx3 = _mm_setzero_pd();
1341 fjy3 = _mm_setzero_pd();
1342 fjz3 = _mm_setzero_pd();
1344 /**************************
1345 * CALCULATE INTERACTIONS *
1346 **************************/
1348 if (gmx_mm_any_lt(rsq00,rcutoff2))
1351 /* LENNARD-JONES DISPERSION/REPULSION */
1353 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1354 fvdw = _mm_mul_pd(_mm_msub_pd(c12_00,rinvsix,c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1356 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1360 fscal = _mm_and_pd(fscal,cutoff_mask);
1362 /* Update vectorial force */
1363 fix0 = _mm_macc_pd(dx00,fscal,fix0);
1364 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
1365 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
1367 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
1368 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
1369 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
1373 /**************************
1374 * CALCULATE INTERACTIONS *
1375 **************************/
1377 if (gmx_mm_any_lt(rsq11,rcutoff2))
1380 /* REACTION-FIELD ELECTROSTATICS */
1381 felec = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
1383 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
1387 fscal = _mm_and_pd(fscal,cutoff_mask);
1389 /* Update vectorial force */
1390 fix1 = _mm_macc_pd(dx11,fscal,fix1);
1391 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
1392 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
1394 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
1395 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
1396 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
1400 /**************************
1401 * CALCULATE INTERACTIONS *
1402 **************************/
1404 if (gmx_mm_any_lt(rsq12,rcutoff2))
1407 /* REACTION-FIELD ELECTROSTATICS */
1408 felec = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
1410 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
1414 fscal = _mm_and_pd(fscal,cutoff_mask);
1416 /* Update vectorial force */
1417 fix1 = _mm_macc_pd(dx12,fscal,fix1);
1418 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
1419 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
1421 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
1422 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
1423 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
1427 /**************************
1428 * CALCULATE INTERACTIONS *
1429 **************************/
1431 if (gmx_mm_any_lt(rsq13,rcutoff2))
1434 /* REACTION-FIELD ELECTROSTATICS */
1435 felec = _mm_mul_pd(qq13,_mm_msub_pd(rinv13,rinvsq13,krf2));
1437 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
1441 fscal = _mm_and_pd(fscal,cutoff_mask);
1443 /* Update vectorial force */
1444 fix1 = _mm_macc_pd(dx13,fscal,fix1);
1445 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
1446 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
1448 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
1449 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
1450 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
1454 /**************************
1455 * CALCULATE INTERACTIONS *
1456 **************************/
1458 if (gmx_mm_any_lt(rsq21,rcutoff2))
1461 /* REACTION-FIELD ELECTROSTATICS */
1462 felec = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
1464 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
1468 fscal = _mm_and_pd(fscal,cutoff_mask);
1470 /* Update vectorial force */
1471 fix2 = _mm_macc_pd(dx21,fscal,fix2);
1472 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
1473 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
1475 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
1476 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
1477 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
1481 /**************************
1482 * CALCULATE INTERACTIONS *
1483 **************************/
1485 if (gmx_mm_any_lt(rsq22,rcutoff2))
1488 /* REACTION-FIELD ELECTROSTATICS */
1489 felec = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
1491 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1495 fscal = _mm_and_pd(fscal,cutoff_mask);
1497 /* Update vectorial force */
1498 fix2 = _mm_macc_pd(dx22,fscal,fix2);
1499 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
1500 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
1502 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
1503 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
1504 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
1508 /**************************
1509 * CALCULATE INTERACTIONS *
1510 **************************/
1512 if (gmx_mm_any_lt(rsq23,rcutoff2))
1515 /* REACTION-FIELD ELECTROSTATICS */
1516 felec = _mm_mul_pd(qq23,_mm_msub_pd(rinv23,rinvsq23,krf2));
1518 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
1522 fscal = _mm_and_pd(fscal,cutoff_mask);
1524 /* Update vectorial force */
1525 fix2 = _mm_macc_pd(dx23,fscal,fix2);
1526 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
1527 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
1529 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
1530 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
1531 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
1535 /**************************
1536 * CALCULATE INTERACTIONS *
1537 **************************/
1539 if (gmx_mm_any_lt(rsq31,rcutoff2))
1542 /* REACTION-FIELD ELECTROSTATICS */
1543 felec = _mm_mul_pd(qq31,_mm_msub_pd(rinv31,rinvsq31,krf2));
1545 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
1549 fscal = _mm_and_pd(fscal,cutoff_mask);
1551 /* Update vectorial force */
1552 fix3 = _mm_macc_pd(dx31,fscal,fix3);
1553 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
1554 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
1556 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
1557 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
1558 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
1562 /**************************
1563 * CALCULATE INTERACTIONS *
1564 **************************/
1566 if (gmx_mm_any_lt(rsq32,rcutoff2))
1569 /* REACTION-FIELD ELECTROSTATICS */
1570 felec = _mm_mul_pd(qq32,_mm_msub_pd(rinv32,rinvsq32,krf2));
1572 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
1576 fscal = _mm_and_pd(fscal,cutoff_mask);
1578 /* Update vectorial force */
1579 fix3 = _mm_macc_pd(dx32,fscal,fix3);
1580 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
1581 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
1583 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
1584 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
1585 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
1589 /**************************
1590 * CALCULATE INTERACTIONS *
1591 **************************/
1593 if (gmx_mm_any_lt(rsq33,rcutoff2))
1596 /* REACTION-FIELD ELECTROSTATICS */
1597 felec = _mm_mul_pd(qq33,_mm_msub_pd(rinv33,rinvsq33,krf2));
1599 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
1603 fscal = _mm_and_pd(fscal,cutoff_mask);
1605 /* Update vectorial force */
1606 fix3 = _mm_macc_pd(dx33,fscal,fix3);
1607 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
1608 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
1610 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
1611 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
1612 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
1616 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);
1618 /* Inner loop uses 333 flops */
1621 if(jidx<j_index_end)
1625 j_coord_offsetA = DIM*jnrA;
1627 /* load j atom coordinates */
1628 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1629 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1630 &jy2,&jz2,&jx3,&jy3,&jz3);
1632 /* Calculate displacement vector */
1633 dx00 = _mm_sub_pd(ix0,jx0);
1634 dy00 = _mm_sub_pd(iy0,jy0);
1635 dz00 = _mm_sub_pd(iz0,jz0);
1636 dx11 = _mm_sub_pd(ix1,jx1);
1637 dy11 = _mm_sub_pd(iy1,jy1);
1638 dz11 = _mm_sub_pd(iz1,jz1);
1639 dx12 = _mm_sub_pd(ix1,jx2);
1640 dy12 = _mm_sub_pd(iy1,jy2);
1641 dz12 = _mm_sub_pd(iz1,jz2);
1642 dx13 = _mm_sub_pd(ix1,jx3);
1643 dy13 = _mm_sub_pd(iy1,jy3);
1644 dz13 = _mm_sub_pd(iz1,jz3);
1645 dx21 = _mm_sub_pd(ix2,jx1);
1646 dy21 = _mm_sub_pd(iy2,jy1);
1647 dz21 = _mm_sub_pd(iz2,jz1);
1648 dx22 = _mm_sub_pd(ix2,jx2);
1649 dy22 = _mm_sub_pd(iy2,jy2);
1650 dz22 = _mm_sub_pd(iz2,jz2);
1651 dx23 = _mm_sub_pd(ix2,jx3);
1652 dy23 = _mm_sub_pd(iy2,jy3);
1653 dz23 = _mm_sub_pd(iz2,jz3);
1654 dx31 = _mm_sub_pd(ix3,jx1);
1655 dy31 = _mm_sub_pd(iy3,jy1);
1656 dz31 = _mm_sub_pd(iz3,jz1);
1657 dx32 = _mm_sub_pd(ix3,jx2);
1658 dy32 = _mm_sub_pd(iy3,jy2);
1659 dz32 = _mm_sub_pd(iz3,jz2);
1660 dx33 = _mm_sub_pd(ix3,jx3);
1661 dy33 = _mm_sub_pd(iy3,jy3);
1662 dz33 = _mm_sub_pd(iz3,jz3);
1664 /* Calculate squared distance and things based on it */
1665 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1666 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1667 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1668 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1669 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1670 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1671 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1672 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1673 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1674 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1676 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1677 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1678 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1679 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1680 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1681 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1682 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1683 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1684 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1686 rinvsq00 = gmx_mm_inv_pd(rsq00);
1687 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1688 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1689 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1690 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1691 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1692 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1693 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1694 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1695 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1697 fjx0 = _mm_setzero_pd();
1698 fjy0 = _mm_setzero_pd();
1699 fjz0 = _mm_setzero_pd();
1700 fjx1 = _mm_setzero_pd();
1701 fjy1 = _mm_setzero_pd();
1702 fjz1 = _mm_setzero_pd();
1703 fjx2 = _mm_setzero_pd();
1704 fjy2 = _mm_setzero_pd();
1705 fjz2 = _mm_setzero_pd();
1706 fjx3 = _mm_setzero_pd();
1707 fjy3 = _mm_setzero_pd();
1708 fjz3 = _mm_setzero_pd();
1710 /**************************
1711 * CALCULATE INTERACTIONS *
1712 **************************/
1714 if (gmx_mm_any_lt(rsq00,rcutoff2))
1717 /* LENNARD-JONES DISPERSION/REPULSION */
1719 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1720 fvdw = _mm_mul_pd(_mm_msub_pd(c12_00,rinvsix,c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1722 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1726 fscal = _mm_and_pd(fscal,cutoff_mask);
1728 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1730 /* Update vectorial force */
1731 fix0 = _mm_macc_pd(dx00,fscal,fix0);
1732 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
1733 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
1735 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
1736 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
1737 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
1741 /**************************
1742 * CALCULATE INTERACTIONS *
1743 **************************/
1745 if (gmx_mm_any_lt(rsq11,rcutoff2))
1748 /* REACTION-FIELD ELECTROSTATICS */
1749 felec = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
1751 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
1755 fscal = _mm_and_pd(fscal,cutoff_mask);
1757 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1759 /* Update vectorial force */
1760 fix1 = _mm_macc_pd(dx11,fscal,fix1);
1761 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
1762 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
1764 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
1765 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
1766 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
1770 /**************************
1771 * CALCULATE INTERACTIONS *
1772 **************************/
1774 if (gmx_mm_any_lt(rsq12,rcutoff2))
1777 /* REACTION-FIELD ELECTROSTATICS */
1778 felec = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
1780 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
1784 fscal = _mm_and_pd(fscal,cutoff_mask);
1786 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1788 /* Update vectorial force */
1789 fix1 = _mm_macc_pd(dx12,fscal,fix1);
1790 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
1791 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
1793 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
1794 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
1795 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
1799 /**************************
1800 * CALCULATE INTERACTIONS *
1801 **************************/
1803 if (gmx_mm_any_lt(rsq13,rcutoff2))
1806 /* REACTION-FIELD ELECTROSTATICS */
1807 felec = _mm_mul_pd(qq13,_mm_msub_pd(rinv13,rinvsq13,krf2));
1809 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
1813 fscal = _mm_and_pd(fscal,cutoff_mask);
1815 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1817 /* Update vectorial force */
1818 fix1 = _mm_macc_pd(dx13,fscal,fix1);
1819 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
1820 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
1822 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
1823 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
1824 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
1828 /**************************
1829 * CALCULATE INTERACTIONS *
1830 **************************/
1832 if (gmx_mm_any_lt(rsq21,rcutoff2))
1835 /* REACTION-FIELD ELECTROSTATICS */
1836 felec = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
1838 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
1842 fscal = _mm_and_pd(fscal,cutoff_mask);
1844 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1846 /* Update vectorial force */
1847 fix2 = _mm_macc_pd(dx21,fscal,fix2);
1848 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
1849 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
1851 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
1852 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
1853 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
1857 /**************************
1858 * CALCULATE INTERACTIONS *
1859 **************************/
1861 if (gmx_mm_any_lt(rsq22,rcutoff2))
1864 /* REACTION-FIELD ELECTROSTATICS */
1865 felec = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
1867 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1871 fscal = _mm_and_pd(fscal,cutoff_mask);
1873 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1875 /* Update vectorial force */
1876 fix2 = _mm_macc_pd(dx22,fscal,fix2);
1877 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
1878 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
1880 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
1881 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
1882 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
1886 /**************************
1887 * CALCULATE INTERACTIONS *
1888 **************************/
1890 if (gmx_mm_any_lt(rsq23,rcutoff2))
1893 /* REACTION-FIELD ELECTROSTATICS */
1894 felec = _mm_mul_pd(qq23,_mm_msub_pd(rinv23,rinvsq23,krf2));
1896 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
1900 fscal = _mm_and_pd(fscal,cutoff_mask);
1902 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1904 /* Update vectorial force */
1905 fix2 = _mm_macc_pd(dx23,fscal,fix2);
1906 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
1907 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
1909 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
1910 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
1911 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
1915 /**************************
1916 * CALCULATE INTERACTIONS *
1917 **************************/
1919 if (gmx_mm_any_lt(rsq31,rcutoff2))
1922 /* REACTION-FIELD ELECTROSTATICS */
1923 felec = _mm_mul_pd(qq31,_mm_msub_pd(rinv31,rinvsq31,krf2));
1925 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
1929 fscal = _mm_and_pd(fscal,cutoff_mask);
1931 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1933 /* Update vectorial force */
1934 fix3 = _mm_macc_pd(dx31,fscal,fix3);
1935 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
1936 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
1938 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
1939 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
1940 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
1944 /**************************
1945 * CALCULATE INTERACTIONS *
1946 **************************/
1948 if (gmx_mm_any_lt(rsq32,rcutoff2))
1951 /* REACTION-FIELD ELECTROSTATICS */
1952 felec = _mm_mul_pd(qq32,_mm_msub_pd(rinv32,rinvsq32,krf2));
1954 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
1958 fscal = _mm_and_pd(fscal,cutoff_mask);
1960 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1962 /* Update vectorial force */
1963 fix3 = _mm_macc_pd(dx32,fscal,fix3);
1964 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
1965 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
1967 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
1968 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
1969 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
1973 /**************************
1974 * CALCULATE INTERACTIONS *
1975 **************************/
1977 if (gmx_mm_any_lt(rsq33,rcutoff2))
1980 /* REACTION-FIELD ELECTROSTATICS */
1981 felec = _mm_mul_pd(qq33,_mm_msub_pd(rinv33,rinvsq33,krf2));
1983 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
1987 fscal = _mm_and_pd(fscal,cutoff_mask);
1989 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1991 /* Update vectorial force */
1992 fix3 = _mm_macc_pd(dx33,fscal,fix3);
1993 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
1994 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
1996 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
1997 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
1998 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
2002 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2004 /* Inner loop uses 333 flops */
2007 /* End of innermost loop */
2009 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2010 f+i_coord_offset,fshift+i_shift_offset);
2012 /* Increment number of inner iterations */
2013 inneriter += j_index_end - j_index_start;
2015 /* Outer loop uses 24 flops */
2018 /* Increment number of outer iterations */
2021 /* Update outer/inner flops */
2023 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*333);