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_ElecEwSw_VdwLJSw_GeomW4P1_VF_avx_128_fma_double
38 * Electrostatics interaction: Ewald
39 * VdW interaction: LennardJones
40 * Geometry: Water4-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecEwSw_VdwLJSw_GeomW4P1_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 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
77 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
78 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
79 __m128d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
80 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
83 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
86 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
87 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
89 __m128d ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
91 __m128d rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
92 real rswitch_scalar,d_scalar;
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;
110 nvdwtype = fr->ntype;
112 vdwtype = mdatoms->typeA;
114 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
115 ewtab = fr->ic->tabq_coul_FDV0;
116 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
117 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
119 /* Setup water-specific parameters */
120 inr = nlist->iinr[0];
121 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
122 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
123 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
124 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
126 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
127 rcutoff_scalar = fr->rcoulomb;
128 rcutoff = _mm_set1_pd(rcutoff_scalar);
129 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
131 rswitch_scalar = fr->rcoulomb_switch;
132 rswitch = _mm_set1_pd(rswitch_scalar);
133 /* Setup switch parameters */
134 d_scalar = rcutoff_scalar-rswitch_scalar;
135 d = _mm_set1_pd(d_scalar);
136 swV3 = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
137 swV4 = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
138 swV5 = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
139 swF2 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
140 swF3 = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
141 swF4 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
143 /* Avoid stupid compiler warnings */
151 /* Start outer loop over neighborlists */
152 for(iidx=0; iidx<nri; iidx++)
154 /* Load shift vector for this list */
155 i_shift_offset = DIM*shiftidx[iidx];
157 /* Load limits for loop over neighbors */
158 j_index_start = jindex[iidx];
159 j_index_end = jindex[iidx+1];
161 /* Get outer coordinate index */
163 i_coord_offset = DIM*inr;
165 /* Load i particle coords and add shift vector */
166 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
167 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
169 fix0 = _mm_setzero_pd();
170 fiy0 = _mm_setzero_pd();
171 fiz0 = _mm_setzero_pd();
172 fix1 = _mm_setzero_pd();
173 fiy1 = _mm_setzero_pd();
174 fiz1 = _mm_setzero_pd();
175 fix2 = _mm_setzero_pd();
176 fiy2 = _mm_setzero_pd();
177 fiz2 = _mm_setzero_pd();
178 fix3 = _mm_setzero_pd();
179 fiy3 = _mm_setzero_pd();
180 fiz3 = _mm_setzero_pd();
182 /* Reset potential sums */
183 velecsum = _mm_setzero_pd();
184 vvdwsum = _mm_setzero_pd();
186 /* Start inner kernel loop */
187 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
190 /* Get j neighbor index, and coordinate index */
193 j_coord_offsetA = DIM*jnrA;
194 j_coord_offsetB = DIM*jnrB;
196 /* load j atom coordinates */
197 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
200 /* Calculate displacement vector */
201 dx00 = _mm_sub_pd(ix0,jx0);
202 dy00 = _mm_sub_pd(iy0,jy0);
203 dz00 = _mm_sub_pd(iz0,jz0);
204 dx10 = _mm_sub_pd(ix1,jx0);
205 dy10 = _mm_sub_pd(iy1,jy0);
206 dz10 = _mm_sub_pd(iz1,jz0);
207 dx20 = _mm_sub_pd(ix2,jx0);
208 dy20 = _mm_sub_pd(iy2,jy0);
209 dz20 = _mm_sub_pd(iz2,jz0);
210 dx30 = _mm_sub_pd(ix3,jx0);
211 dy30 = _mm_sub_pd(iy3,jy0);
212 dz30 = _mm_sub_pd(iz3,jz0);
214 /* Calculate squared distance and things based on it */
215 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
216 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
217 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
218 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
220 rinv00 = gmx_mm_invsqrt_pd(rsq00);
221 rinv10 = gmx_mm_invsqrt_pd(rsq10);
222 rinv20 = gmx_mm_invsqrt_pd(rsq20);
223 rinv30 = gmx_mm_invsqrt_pd(rsq30);
225 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
226 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
227 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
228 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
230 /* Load parameters for j particles */
231 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
232 vdwjidx0A = 2*vdwtype[jnrA+0];
233 vdwjidx0B = 2*vdwtype[jnrB+0];
235 fjx0 = _mm_setzero_pd();
236 fjy0 = _mm_setzero_pd();
237 fjz0 = _mm_setzero_pd();
239 /**************************
240 * CALCULATE INTERACTIONS *
241 **************************/
243 if (gmx_mm_any_lt(rsq00,rcutoff2))
246 r00 = _mm_mul_pd(rsq00,rinv00);
248 /* Compute parameters for interactions between i and j atoms */
249 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
250 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
252 /* LENNARD-JONES DISPERSION/REPULSION */
254 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
255 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
256 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
257 vvdw = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
258 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
260 d = _mm_sub_pd(r00,rswitch);
261 d = _mm_max_pd(d,_mm_setzero_pd());
262 d2 = _mm_mul_pd(d,d);
263 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
265 dsw = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
267 /* Evaluate switch function */
268 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
269 fvdw = _mm_msub_pd( fvdw,sw , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
270 vvdw = _mm_mul_pd(vvdw,sw);
271 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
273 /* Update potential sum for this i atom from the interaction with this j atom. */
274 vvdw = _mm_and_pd(vvdw,cutoff_mask);
275 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
279 fscal = _mm_and_pd(fscal,cutoff_mask);
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);
292 /**************************
293 * CALCULATE INTERACTIONS *
294 **************************/
296 if (gmx_mm_any_lt(rsq10,rcutoff2))
299 r10 = _mm_mul_pd(rsq10,rinv10);
301 /* Compute parameters for interactions between i and j atoms */
302 qq10 = _mm_mul_pd(iq1,jq0);
304 /* EWALD ELECTROSTATICS */
306 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
307 ewrt = _mm_mul_pd(r10,ewtabscale);
308 ewitab = _mm_cvttpd_epi32(ewrt);
310 eweps = _mm_frcz_pd(ewrt);
312 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
314 twoeweps = _mm_add_pd(eweps,eweps);
315 ewitab = _mm_slli_epi32(ewitab,2);
316 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
317 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
318 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
319 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
320 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
321 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
322 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
323 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
324 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
325 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
327 d = _mm_sub_pd(r10,rswitch);
328 d = _mm_max_pd(d,_mm_setzero_pd());
329 d2 = _mm_mul_pd(d,d);
330 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
332 dsw = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
334 /* Evaluate switch function */
335 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
336 felec = _mm_msub_pd( felec,sw , _mm_mul_pd(rinv10,_mm_mul_pd(velec,dsw)) );
337 velec = _mm_mul_pd(velec,sw);
338 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
340 /* Update potential sum for this i atom from the interaction with this j atom. */
341 velec = _mm_and_pd(velec,cutoff_mask);
342 velecsum = _mm_add_pd(velecsum,velec);
346 fscal = _mm_and_pd(fscal,cutoff_mask);
348 /* Update vectorial force */
349 fix1 = _mm_macc_pd(dx10,fscal,fix1);
350 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
351 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
353 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
354 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
355 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
359 /**************************
360 * CALCULATE INTERACTIONS *
361 **************************/
363 if (gmx_mm_any_lt(rsq20,rcutoff2))
366 r20 = _mm_mul_pd(rsq20,rinv20);
368 /* Compute parameters for interactions between i and j atoms */
369 qq20 = _mm_mul_pd(iq2,jq0);
371 /* EWALD ELECTROSTATICS */
373 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
374 ewrt = _mm_mul_pd(r20,ewtabscale);
375 ewitab = _mm_cvttpd_epi32(ewrt);
377 eweps = _mm_frcz_pd(ewrt);
379 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
381 twoeweps = _mm_add_pd(eweps,eweps);
382 ewitab = _mm_slli_epi32(ewitab,2);
383 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
384 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
385 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
386 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
387 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
388 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
389 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
390 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
391 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
392 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
394 d = _mm_sub_pd(r20,rswitch);
395 d = _mm_max_pd(d,_mm_setzero_pd());
396 d2 = _mm_mul_pd(d,d);
397 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
399 dsw = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
401 /* Evaluate switch function */
402 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
403 felec = _mm_msub_pd( felec,sw , _mm_mul_pd(rinv20,_mm_mul_pd(velec,dsw)) );
404 velec = _mm_mul_pd(velec,sw);
405 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
407 /* Update potential sum for this i atom from the interaction with this j atom. */
408 velec = _mm_and_pd(velec,cutoff_mask);
409 velecsum = _mm_add_pd(velecsum,velec);
413 fscal = _mm_and_pd(fscal,cutoff_mask);
415 /* Update vectorial force */
416 fix2 = _mm_macc_pd(dx20,fscal,fix2);
417 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
418 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
420 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
421 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
422 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
426 /**************************
427 * CALCULATE INTERACTIONS *
428 **************************/
430 if (gmx_mm_any_lt(rsq30,rcutoff2))
433 r30 = _mm_mul_pd(rsq30,rinv30);
435 /* Compute parameters for interactions between i and j atoms */
436 qq30 = _mm_mul_pd(iq3,jq0);
438 /* EWALD ELECTROSTATICS */
440 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
441 ewrt = _mm_mul_pd(r30,ewtabscale);
442 ewitab = _mm_cvttpd_epi32(ewrt);
444 eweps = _mm_frcz_pd(ewrt);
446 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
448 twoeweps = _mm_add_pd(eweps,eweps);
449 ewitab = _mm_slli_epi32(ewitab,2);
450 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
451 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
452 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
453 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
454 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
455 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
456 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
457 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
458 velec = _mm_mul_pd(qq30,_mm_sub_pd(rinv30,velec));
459 felec = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
461 d = _mm_sub_pd(r30,rswitch);
462 d = _mm_max_pd(d,_mm_setzero_pd());
463 d2 = _mm_mul_pd(d,d);
464 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
466 dsw = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
468 /* Evaluate switch function */
469 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
470 felec = _mm_msub_pd( felec,sw , _mm_mul_pd(rinv30,_mm_mul_pd(velec,dsw)) );
471 velec = _mm_mul_pd(velec,sw);
472 cutoff_mask = _mm_cmplt_pd(rsq30,rcutoff2);
474 /* Update potential sum for this i atom from the interaction with this j atom. */
475 velec = _mm_and_pd(velec,cutoff_mask);
476 velecsum = _mm_add_pd(velecsum,velec);
480 fscal = _mm_and_pd(fscal,cutoff_mask);
482 /* Update vectorial force */
483 fix3 = _mm_macc_pd(dx30,fscal,fix3);
484 fiy3 = _mm_macc_pd(dy30,fscal,fiy3);
485 fiz3 = _mm_macc_pd(dz30,fscal,fiz3);
487 fjx0 = _mm_macc_pd(dx30,fscal,fjx0);
488 fjy0 = _mm_macc_pd(dy30,fscal,fjy0);
489 fjz0 = _mm_macc_pd(dz30,fscal,fjz0);
493 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
495 /* Inner loop uses 269 flops */
502 j_coord_offsetA = DIM*jnrA;
504 /* load j atom coordinates */
505 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
508 /* Calculate displacement vector */
509 dx00 = _mm_sub_pd(ix0,jx0);
510 dy00 = _mm_sub_pd(iy0,jy0);
511 dz00 = _mm_sub_pd(iz0,jz0);
512 dx10 = _mm_sub_pd(ix1,jx0);
513 dy10 = _mm_sub_pd(iy1,jy0);
514 dz10 = _mm_sub_pd(iz1,jz0);
515 dx20 = _mm_sub_pd(ix2,jx0);
516 dy20 = _mm_sub_pd(iy2,jy0);
517 dz20 = _mm_sub_pd(iz2,jz0);
518 dx30 = _mm_sub_pd(ix3,jx0);
519 dy30 = _mm_sub_pd(iy3,jy0);
520 dz30 = _mm_sub_pd(iz3,jz0);
522 /* Calculate squared distance and things based on it */
523 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
524 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
525 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
526 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
528 rinv00 = gmx_mm_invsqrt_pd(rsq00);
529 rinv10 = gmx_mm_invsqrt_pd(rsq10);
530 rinv20 = gmx_mm_invsqrt_pd(rsq20);
531 rinv30 = gmx_mm_invsqrt_pd(rsq30);
533 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
534 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
535 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
536 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
538 /* Load parameters for j particles */
539 jq0 = _mm_load_sd(charge+jnrA+0);
540 vdwjidx0A = 2*vdwtype[jnrA+0];
542 fjx0 = _mm_setzero_pd();
543 fjy0 = _mm_setzero_pd();
544 fjz0 = _mm_setzero_pd();
546 /**************************
547 * CALCULATE INTERACTIONS *
548 **************************/
550 if (gmx_mm_any_lt(rsq00,rcutoff2))
553 r00 = _mm_mul_pd(rsq00,rinv00);
555 /* Compute parameters for interactions between i and j atoms */
556 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
558 /* LENNARD-JONES DISPERSION/REPULSION */
560 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
561 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
562 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
563 vvdw = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
564 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
566 d = _mm_sub_pd(r00,rswitch);
567 d = _mm_max_pd(d,_mm_setzero_pd());
568 d2 = _mm_mul_pd(d,d);
569 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
571 dsw = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
573 /* Evaluate switch function */
574 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
575 fvdw = _mm_msub_pd( fvdw,sw , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
576 vvdw = _mm_mul_pd(vvdw,sw);
577 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
579 /* Update potential sum for this i atom from the interaction with this j atom. */
580 vvdw = _mm_and_pd(vvdw,cutoff_mask);
581 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
582 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
586 fscal = _mm_and_pd(fscal,cutoff_mask);
588 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
590 /* Update vectorial force */
591 fix0 = _mm_macc_pd(dx00,fscal,fix0);
592 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
593 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
595 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
596 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
597 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
601 /**************************
602 * CALCULATE INTERACTIONS *
603 **************************/
605 if (gmx_mm_any_lt(rsq10,rcutoff2))
608 r10 = _mm_mul_pd(rsq10,rinv10);
610 /* Compute parameters for interactions between i and j atoms */
611 qq10 = _mm_mul_pd(iq1,jq0);
613 /* EWALD ELECTROSTATICS */
615 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
616 ewrt = _mm_mul_pd(r10,ewtabscale);
617 ewitab = _mm_cvttpd_epi32(ewrt);
619 eweps = _mm_frcz_pd(ewrt);
621 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
623 twoeweps = _mm_add_pd(eweps,eweps);
624 ewitab = _mm_slli_epi32(ewitab,2);
625 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
626 ewtabD = _mm_setzero_pd();
627 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
628 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
629 ewtabFn = _mm_setzero_pd();
630 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
631 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
632 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
633 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
634 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
636 d = _mm_sub_pd(r10,rswitch);
637 d = _mm_max_pd(d,_mm_setzero_pd());
638 d2 = _mm_mul_pd(d,d);
639 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
641 dsw = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
643 /* Evaluate switch function */
644 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
645 felec = _mm_msub_pd( felec,sw , _mm_mul_pd(rinv10,_mm_mul_pd(velec,dsw)) );
646 velec = _mm_mul_pd(velec,sw);
647 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
649 /* Update potential sum for this i atom from the interaction with this j atom. */
650 velec = _mm_and_pd(velec,cutoff_mask);
651 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
652 velecsum = _mm_add_pd(velecsum,velec);
656 fscal = _mm_and_pd(fscal,cutoff_mask);
658 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
660 /* Update vectorial force */
661 fix1 = _mm_macc_pd(dx10,fscal,fix1);
662 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
663 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
665 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
666 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
667 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
671 /**************************
672 * CALCULATE INTERACTIONS *
673 **************************/
675 if (gmx_mm_any_lt(rsq20,rcutoff2))
678 r20 = _mm_mul_pd(rsq20,rinv20);
680 /* Compute parameters for interactions between i and j atoms */
681 qq20 = _mm_mul_pd(iq2,jq0);
683 /* EWALD ELECTROSTATICS */
685 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
686 ewrt = _mm_mul_pd(r20,ewtabscale);
687 ewitab = _mm_cvttpd_epi32(ewrt);
689 eweps = _mm_frcz_pd(ewrt);
691 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
693 twoeweps = _mm_add_pd(eweps,eweps);
694 ewitab = _mm_slli_epi32(ewitab,2);
695 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
696 ewtabD = _mm_setzero_pd();
697 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
698 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
699 ewtabFn = _mm_setzero_pd();
700 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
701 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
702 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
703 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
704 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
706 d = _mm_sub_pd(r20,rswitch);
707 d = _mm_max_pd(d,_mm_setzero_pd());
708 d2 = _mm_mul_pd(d,d);
709 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
711 dsw = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
713 /* Evaluate switch function */
714 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
715 felec = _mm_msub_pd( felec,sw , _mm_mul_pd(rinv20,_mm_mul_pd(velec,dsw)) );
716 velec = _mm_mul_pd(velec,sw);
717 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
719 /* Update potential sum for this i atom from the interaction with this j atom. */
720 velec = _mm_and_pd(velec,cutoff_mask);
721 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
722 velecsum = _mm_add_pd(velecsum,velec);
726 fscal = _mm_and_pd(fscal,cutoff_mask);
728 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
730 /* Update vectorial force */
731 fix2 = _mm_macc_pd(dx20,fscal,fix2);
732 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
733 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
735 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
736 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
737 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
741 /**************************
742 * CALCULATE INTERACTIONS *
743 **************************/
745 if (gmx_mm_any_lt(rsq30,rcutoff2))
748 r30 = _mm_mul_pd(rsq30,rinv30);
750 /* Compute parameters for interactions between i and j atoms */
751 qq30 = _mm_mul_pd(iq3,jq0);
753 /* EWALD ELECTROSTATICS */
755 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
756 ewrt = _mm_mul_pd(r30,ewtabscale);
757 ewitab = _mm_cvttpd_epi32(ewrt);
759 eweps = _mm_frcz_pd(ewrt);
761 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
763 twoeweps = _mm_add_pd(eweps,eweps);
764 ewitab = _mm_slli_epi32(ewitab,2);
765 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
766 ewtabD = _mm_setzero_pd();
767 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
768 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
769 ewtabFn = _mm_setzero_pd();
770 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
771 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
772 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
773 velec = _mm_mul_pd(qq30,_mm_sub_pd(rinv30,velec));
774 felec = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
776 d = _mm_sub_pd(r30,rswitch);
777 d = _mm_max_pd(d,_mm_setzero_pd());
778 d2 = _mm_mul_pd(d,d);
779 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
781 dsw = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
783 /* Evaluate switch function */
784 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
785 felec = _mm_msub_pd( felec,sw , _mm_mul_pd(rinv30,_mm_mul_pd(velec,dsw)) );
786 velec = _mm_mul_pd(velec,sw);
787 cutoff_mask = _mm_cmplt_pd(rsq30,rcutoff2);
789 /* Update potential sum for this i atom from the interaction with this j atom. */
790 velec = _mm_and_pd(velec,cutoff_mask);
791 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
792 velecsum = _mm_add_pd(velecsum,velec);
796 fscal = _mm_and_pd(fscal,cutoff_mask);
798 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
800 /* Update vectorial force */
801 fix3 = _mm_macc_pd(dx30,fscal,fix3);
802 fiy3 = _mm_macc_pd(dy30,fscal,fiy3);
803 fiz3 = _mm_macc_pd(dz30,fscal,fiz3);
805 fjx0 = _mm_macc_pd(dx30,fscal,fjx0);
806 fjy0 = _mm_macc_pd(dy30,fscal,fjy0);
807 fjz0 = _mm_macc_pd(dz30,fscal,fjz0);
811 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
813 /* Inner loop uses 269 flops */
816 /* End of innermost loop */
818 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
819 f+i_coord_offset,fshift+i_shift_offset);
822 /* Update potential energies */
823 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
824 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
826 /* Increment number of inner iterations */
827 inneriter += j_index_end - j_index_start;
829 /* Outer loop uses 26 flops */
832 /* Increment number of outer iterations */
835 /* Update outer/inner flops */
837 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*269);
840 * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwLJSw_GeomW4P1_F_avx_128_fma_double
841 * Electrostatics interaction: Ewald
842 * VdW interaction: LennardJones
843 * Geometry: Water4-Particle
844 * Calculate force/pot: Force
847 nb_kernel_ElecEwSw_VdwLJSw_GeomW4P1_F_avx_128_fma_double
848 (t_nblist * gmx_restrict nlist,
849 rvec * gmx_restrict xx,
850 rvec * gmx_restrict ff,
851 t_forcerec * gmx_restrict fr,
852 t_mdatoms * gmx_restrict mdatoms,
853 nb_kernel_data_t * gmx_restrict kernel_data,
854 t_nrnb * gmx_restrict nrnb)
856 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
857 * just 0 for non-waters.
858 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
859 * jnr indices corresponding to data put in the four positions in the SIMD register.
861 int i_shift_offset,i_coord_offset,outeriter,inneriter;
862 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
864 int j_coord_offsetA,j_coord_offsetB;
865 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
867 real *shiftvec,*fshift,*x,*f;
868 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
870 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
872 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
874 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
876 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
877 int vdwjidx0A,vdwjidx0B;
878 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
879 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
880 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
881 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
882 __m128d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
883 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
886 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
889 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
890 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
892 __m128d ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
894 __m128d rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
895 real rswitch_scalar,d_scalar;
896 __m128d dummy_mask,cutoff_mask;
897 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
898 __m128d one = _mm_set1_pd(1.0);
899 __m128d two = _mm_set1_pd(2.0);
905 jindex = nlist->jindex;
907 shiftidx = nlist->shift;
909 shiftvec = fr->shift_vec[0];
910 fshift = fr->fshift[0];
911 facel = _mm_set1_pd(fr->epsfac);
912 charge = mdatoms->chargeA;
913 nvdwtype = fr->ntype;
915 vdwtype = mdatoms->typeA;
917 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
918 ewtab = fr->ic->tabq_coul_FDV0;
919 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
920 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
922 /* Setup water-specific parameters */
923 inr = nlist->iinr[0];
924 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
925 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
926 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
927 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
929 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
930 rcutoff_scalar = fr->rcoulomb;
931 rcutoff = _mm_set1_pd(rcutoff_scalar);
932 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
934 rswitch_scalar = fr->rcoulomb_switch;
935 rswitch = _mm_set1_pd(rswitch_scalar);
936 /* Setup switch parameters */
937 d_scalar = rcutoff_scalar-rswitch_scalar;
938 d = _mm_set1_pd(d_scalar);
939 swV3 = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
940 swV4 = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
941 swV5 = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
942 swF2 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
943 swF3 = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
944 swF4 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
946 /* Avoid stupid compiler warnings */
954 /* Start outer loop over neighborlists */
955 for(iidx=0; iidx<nri; iidx++)
957 /* Load shift vector for this list */
958 i_shift_offset = DIM*shiftidx[iidx];
960 /* Load limits for loop over neighbors */
961 j_index_start = jindex[iidx];
962 j_index_end = jindex[iidx+1];
964 /* Get outer coordinate index */
966 i_coord_offset = DIM*inr;
968 /* Load i particle coords and add shift vector */
969 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
970 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
972 fix0 = _mm_setzero_pd();
973 fiy0 = _mm_setzero_pd();
974 fiz0 = _mm_setzero_pd();
975 fix1 = _mm_setzero_pd();
976 fiy1 = _mm_setzero_pd();
977 fiz1 = _mm_setzero_pd();
978 fix2 = _mm_setzero_pd();
979 fiy2 = _mm_setzero_pd();
980 fiz2 = _mm_setzero_pd();
981 fix3 = _mm_setzero_pd();
982 fiy3 = _mm_setzero_pd();
983 fiz3 = _mm_setzero_pd();
985 /* Start inner kernel loop */
986 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
989 /* Get j neighbor index, and coordinate index */
992 j_coord_offsetA = DIM*jnrA;
993 j_coord_offsetB = DIM*jnrB;
995 /* load j atom coordinates */
996 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
999 /* Calculate displacement vector */
1000 dx00 = _mm_sub_pd(ix0,jx0);
1001 dy00 = _mm_sub_pd(iy0,jy0);
1002 dz00 = _mm_sub_pd(iz0,jz0);
1003 dx10 = _mm_sub_pd(ix1,jx0);
1004 dy10 = _mm_sub_pd(iy1,jy0);
1005 dz10 = _mm_sub_pd(iz1,jz0);
1006 dx20 = _mm_sub_pd(ix2,jx0);
1007 dy20 = _mm_sub_pd(iy2,jy0);
1008 dz20 = _mm_sub_pd(iz2,jz0);
1009 dx30 = _mm_sub_pd(ix3,jx0);
1010 dy30 = _mm_sub_pd(iy3,jy0);
1011 dz30 = _mm_sub_pd(iz3,jz0);
1013 /* Calculate squared distance and things based on it */
1014 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1015 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1016 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1017 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
1019 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1020 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1021 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1022 rinv30 = gmx_mm_invsqrt_pd(rsq30);
1024 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1025 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1026 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1027 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
1029 /* Load parameters for j particles */
1030 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
1031 vdwjidx0A = 2*vdwtype[jnrA+0];
1032 vdwjidx0B = 2*vdwtype[jnrB+0];
1034 fjx0 = _mm_setzero_pd();
1035 fjy0 = _mm_setzero_pd();
1036 fjz0 = _mm_setzero_pd();
1038 /**************************
1039 * CALCULATE INTERACTIONS *
1040 **************************/
1042 if (gmx_mm_any_lt(rsq00,rcutoff2))
1045 r00 = _mm_mul_pd(rsq00,rinv00);
1047 /* Compute parameters for interactions between i and j atoms */
1048 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
1049 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
1051 /* LENNARD-JONES DISPERSION/REPULSION */
1053 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1054 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
1055 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
1056 vvdw = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
1057 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
1059 d = _mm_sub_pd(r00,rswitch);
1060 d = _mm_max_pd(d,_mm_setzero_pd());
1061 d2 = _mm_mul_pd(d,d);
1062 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
1064 dsw = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
1066 /* Evaluate switch function */
1067 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1068 fvdw = _mm_msub_pd( fvdw,sw , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
1069 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1073 fscal = _mm_and_pd(fscal,cutoff_mask);
1075 /* Update vectorial force */
1076 fix0 = _mm_macc_pd(dx00,fscal,fix0);
1077 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
1078 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
1080 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
1081 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
1082 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
1086 /**************************
1087 * CALCULATE INTERACTIONS *
1088 **************************/
1090 if (gmx_mm_any_lt(rsq10,rcutoff2))
1093 r10 = _mm_mul_pd(rsq10,rinv10);
1095 /* Compute parameters for interactions between i and j atoms */
1096 qq10 = _mm_mul_pd(iq1,jq0);
1098 /* EWALD ELECTROSTATICS */
1100 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1101 ewrt = _mm_mul_pd(r10,ewtabscale);
1102 ewitab = _mm_cvttpd_epi32(ewrt);
1104 eweps = _mm_frcz_pd(ewrt);
1106 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1108 twoeweps = _mm_add_pd(eweps,eweps);
1109 ewitab = _mm_slli_epi32(ewitab,2);
1110 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1111 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
1112 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1113 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
1114 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
1115 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1116 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
1117 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
1118 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
1119 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
1121 d = _mm_sub_pd(r10,rswitch);
1122 d = _mm_max_pd(d,_mm_setzero_pd());
1123 d2 = _mm_mul_pd(d,d);
1124 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
1126 dsw = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
1128 /* Evaluate switch function */
1129 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1130 felec = _mm_msub_pd( felec,sw , _mm_mul_pd(rinv10,_mm_mul_pd(velec,dsw)) );
1131 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
1135 fscal = _mm_and_pd(fscal,cutoff_mask);
1137 /* Update vectorial force */
1138 fix1 = _mm_macc_pd(dx10,fscal,fix1);
1139 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
1140 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
1142 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
1143 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
1144 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
1148 /**************************
1149 * CALCULATE INTERACTIONS *
1150 **************************/
1152 if (gmx_mm_any_lt(rsq20,rcutoff2))
1155 r20 = _mm_mul_pd(rsq20,rinv20);
1157 /* Compute parameters for interactions between i and j atoms */
1158 qq20 = _mm_mul_pd(iq2,jq0);
1160 /* EWALD ELECTROSTATICS */
1162 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1163 ewrt = _mm_mul_pd(r20,ewtabscale);
1164 ewitab = _mm_cvttpd_epi32(ewrt);
1166 eweps = _mm_frcz_pd(ewrt);
1168 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1170 twoeweps = _mm_add_pd(eweps,eweps);
1171 ewitab = _mm_slli_epi32(ewitab,2);
1172 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1173 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
1174 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1175 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
1176 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
1177 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1178 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
1179 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
1180 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
1181 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1183 d = _mm_sub_pd(r20,rswitch);
1184 d = _mm_max_pd(d,_mm_setzero_pd());
1185 d2 = _mm_mul_pd(d,d);
1186 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
1188 dsw = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
1190 /* Evaluate switch function */
1191 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1192 felec = _mm_msub_pd( felec,sw , _mm_mul_pd(rinv20,_mm_mul_pd(velec,dsw)) );
1193 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
1197 fscal = _mm_and_pd(fscal,cutoff_mask);
1199 /* Update vectorial force */
1200 fix2 = _mm_macc_pd(dx20,fscal,fix2);
1201 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
1202 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
1204 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
1205 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
1206 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
1210 /**************************
1211 * CALCULATE INTERACTIONS *
1212 **************************/
1214 if (gmx_mm_any_lt(rsq30,rcutoff2))
1217 r30 = _mm_mul_pd(rsq30,rinv30);
1219 /* Compute parameters for interactions between i and j atoms */
1220 qq30 = _mm_mul_pd(iq3,jq0);
1222 /* EWALD ELECTROSTATICS */
1224 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1225 ewrt = _mm_mul_pd(r30,ewtabscale);
1226 ewitab = _mm_cvttpd_epi32(ewrt);
1228 eweps = _mm_frcz_pd(ewrt);
1230 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1232 twoeweps = _mm_add_pd(eweps,eweps);
1233 ewitab = _mm_slli_epi32(ewitab,2);
1234 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1235 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
1236 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1237 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
1238 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
1239 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1240 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
1241 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
1242 velec = _mm_mul_pd(qq30,_mm_sub_pd(rinv30,velec));
1243 felec = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
1245 d = _mm_sub_pd(r30,rswitch);
1246 d = _mm_max_pd(d,_mm_setzero_pd());
1247 d2 = _mm_mul_pd(d,d);
1248 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
1250 dsw = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
1252 /* Evaluate switch function */
1253 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1254 felec = _mm_msub_pd( felec,sw , _mm_mul_pd(rinv30,_mm_mul_pd(velec,dsw)) );
1255 cutoff_mask = _mm_cmplt_pd(rsq30,rcutoff2);
1259 fscal = _mm_and_pd(fscal,cutoff_mask);
1261 /* Update vectorial force */
1262 fix3 = _mm_macc_pd(dx30,fscal,fix3);
1263 fiy3 = _mm_macc_pd(dy30,fscal,fiy3);
1264 fiz3 = _mm_macc_pd(dz30,fscal,fiz3);
1266 fjx0 = _mm_macc_pd(dx30,fscal,fjx0);
1267 fjy0 = _mm_macc_pd(dy30,fscal,fjy0);
1268 fjz0 = _mm_macc_pd(dz30,fscal,fjz0);
1272 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
1274 /* Inner loop uses 257 flops */
1277 if(jidx<j_index_end)
1281 j_coord_offsetA = DIM*jnrA;
1283 /* load j atom coordinates */
1284 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1287 /* Calculate displacement vector */
1288 dx00 = _mm_sub_pd(ix0,jx0);
1289 dy00 = _mm_sub_pd(iy0,jy0);
1290 dz00 = _mm_sub_pd(iz0,jz0);
1291 dx10 = _mm_sub_pd(ix1,jx0);
1292 dy10 = _mm_sub_pd(iy1,jy0);
1293 dz10 = _mm_sub_pd(iz1,jz0);
1294 dx20 = _mm_sub_pd(ix2,jx0);
1295 dy20 = _mm_sub_pd(iy2,jy0);
1296 dz20 = _mm_sub_pd(iz2,jz0);
1297 dx30 = _mm_sub_pd(ix3,jx0);
1298 dy30 = _mm_sub_pd(iy3,jy0);
1299 dz30 = _mm_sub_pd(iz3,jz0);
1301 /* Calculate squared distance and things based on it */
1302 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1303 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1304 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1305 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
1307 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1308 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1309 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1310 rinv30 = gmx_mm_invsqrt_pd(rsq30);
1312 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1313 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1314 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1315 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
1317 /* Load parameters for j particles */
1318 jq0 = _mm_load_sd(charge+jnrA+0);
1319 vdwjidx0A = 2*vdwtype[jnrA+0];
1321 fjx0 = _mm_setzero_pd();
1322 fjy0 = _mm_setzero_pd();
1323 fjz0 = _mm_setzero_pd();
1325 /**************************
1326 * CALCULATE INTERACTIONS *
1327 **************************/
1329 if (gmx_mm_any_lt(rsq00,rcutoff2))
1332 r00 = _mm_mul_pd(rsq00,rinv00);
1334 /* Compute parameters for interactions between i and j atoms */
1335 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
1337 /* LENNARD-JONES DISPERSION/REPULSION */
1339 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1340 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
1341 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
1342 vvdw = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
1343 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
1345 d = _mm_sub_pd(r00,rswitch);
1346 d = _mm_max_pd(d,_mm_setzero_pd());
1347 d2 = _mm_mul_pd(d,d);
1348 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
1350 dsw = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
1352 /* Evaluate switch function */
1353 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1354 fvdw = _mm_msub_pd( fvdw,sw , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
1355 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1359 fscal = _mm_and_pd(fscal,cutoff_mask);
1361 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1363 /* Update vectorial force */
1364 fix0 = _mm_macc_pd(dx00,fscal,fix0);
1365 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
1366 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
1368 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
1369 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
1370 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
1374 /**************************
1375 * CALCULATE INTERACTIONS *
1376 **************************/
1378 if (gmx_mm_any_lt(rsq10,rcutoff2))
1381 r10 = _mm_mul_pd(rsq10,rinv10);
1383 /* Compute parameters for interactions between i and j atoms */
1384 qq10 = _mm_mul_pd(iq1,jq0);
1386 /* EWALD ELECTROSTATICS */
1388 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1389 ewrt = _mm_mul_pd(r10,ewtabscale);
1390 ewitab = _mm_cvttpd_epi32(ewrt);
1392 eweps = _mm_frcz_pd(ewrt);
1394 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1396 twoeweps = _mm_add_pd(eweps,eweps);
1397 ewitab = _mm_slli_epi32(ewitab,2);
1398 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1399 ewtabD = _mm_setzero_pd();
1400 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1401 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
1402 ewtabFn = _mm_setzero_pd();
1403 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1404 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
1405 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
1406 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
1407 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
1409 d = _mm_sub_pd(r10,rswitch);
1410 d = _mm_max_pd(d,_mm_setzero_pd());
1411 d2 = _mm_mul_pd(d,d);
1412 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
1414 dsw = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
1416 /* Evaluate switch function */
1417 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1418 felec = _mm_msub_pd( felec,sw , _mm_mul_pd(rinv10,_mm_mul_pd(velec,dsw)) );
1419 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
1423 fscal = _mm_and_pd(fscal,cutoff_mask);
1425 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1427 /* Update vectorial force */
1428 fix1 = _mm_macc_pd(dx10,fscal,fix1);
1429 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
1430 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
1432 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
1433 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
1434 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
1438 /**************************
1439 * CALCULATE INTERACTIONS *
1440 **************************/
1442 if (gmx_mm_any_lt(rsq20,rcutoff2))
1445 r20 = _mm_mul_pd(rsq20,rinv20);
1447 /* Compute parameters for interactions between i and j atoms */
1448 qq20 = _mm_mul_pd(iq2,jq0);
1450 /* EWALD ELECTROSTATICS */
1452 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1453 ewrt = _mm_mul_pd(r20,ewtabscale);
1454 ewitab = _mm_cvttpd_epi32(ewrt);
1456 eweps = _mm_frcz_pd(ewrt);
1458 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1460 twoeweps = _mm_add_pd(eweps,eweps);
1461 ewitab = _mm_slli_epi32(ewitab,2);
1462 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1463 ewtabD = _mm_setzero_pd();
1464 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1465 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
1466 ewtabFn = _mm_setzero_pd();
1467 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1468 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
1469 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
1470 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
1471 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1473 d = _mm_sub_pd(r20,rswitch);
1474 d = _mm_max_pd(d,_mm_setzero_pd());
1475 d2 = _mm_mul_pd(d,d);
1476 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
1478 dsw = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
1480 /* Evaluate switch function */
1481 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1482 felec = _mm_msub_pd( felec,sw , _mm_mul_pd(rinv20,_mm_mul_pd(velec,dsw)) );
1483 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
1487 fscal = _mm_and_pd(fscal,cutoff_mask);
1489 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1491 /* Update vectorial force */
1492 fix2 = _mm_macc_pd(dx20,fscal,fix2);
1493 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
1494 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
1496 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
1497 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
1498 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
1502 /**************************
1503 * CALCULATE INTERACTIONS *
1504 **************************/
1506 if (gmx_mm_any_lt(rsq30,rcutoff2))
1509 r30 = _mm_mul_pd(rsq30,rinv30);
1511 /* Compute parameters for interactions between i and j atoms */
1512 qq30 = _mm_mul_pd(iq3,jq0);
1514 /* EWALD ELECTROSTATICS */
1516 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1517 ewrt = _mm_mul_pd(r30,ewtabscale);
1518 ewitab = _mm_cvttpd_epi32(ewrt);
1520 eweps = _mm_frcz_pd(ewrt);
1522 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1524 twoeweps = _mm_add_pd(eweps,eweps);
1525 ewitab = _mm_slli_epi32(ewitab,2);
1526 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1527 ewtabD = _mm_setzero_pd();
1528 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1529 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
1530 ewtabFn = _mm_setzero_pd();
1531 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1532 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
1533 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
1534 velec = _mm_mul_pd(qq30,_mm_sub_pd(rinv30,velec));
1535 felec = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
1537 d = _mm_sub_pd(r30,rswitch);
1538 d = _mm_max_pd(d,_mm_setzero_pd());
1539 d2 = _mm_mul_pd(d,d);
1540 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
1542 dsw = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
1544 /* Evaluate switch function */
1545 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1546 felec = _mm_msub_pd( felec,sw , _mm_mul_pd(rinv30,_mm_mul_pd(velec,dsw)) );
1547 cutoff_mask = _mm_cmplt_pd(rsq30,rcutoff2);
1551 fscal = _mm_and_pd(fscal,cutoff_mask);
1553 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1555 /* Update vectorial force */
1556 fix3 = _mm_macc_pd(dx30,fscal,fix3);
1557 fiy3 = _mm_macc_pd(dy30,fscal,fiy3);
1558 fiz3 = _mm_macc_pd(dz30,fscal,fiz3);
1560 fjx0 = _mm_macc_pd(dx30,fscal,fjx0);
1561 fjy0 = _mm_macc_pd(dy30,fscal,fjy0);
1562 fjz0 = _mm_macc_pd(dz30,fscal,fjz0);
1566 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1568 /* Inner loop uses 257 flops */
1571 /* End of innermost loop */
1573 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1574 f+i_coord_offset,fshift+i_shift_offset);
1576 /* Increment number of inner iterations */
1577 inneriter += j_index_end - j_index_start;
1579 /* Outer loop uses 24 flops */
1582 /* Increment number of outer iterations */
1585 /* Update outer/inner flops */
1587 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*257);