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_GeomP1P1_VF_avx_128_fma_double
38 * Electrostatics interaction: Ewald
39 * VdW interaction: LennardJones
40 * Geometry: Particle-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecEwSw_VdwLJSw_GeomP1P1_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;
68 int vdwjidx0A,vdwjidx0B;
69 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
70 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
71 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
74 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
77 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
78 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
80 __m128d ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
82 __m128d rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
83 real rswitch_scalar,d_scalar;
84 __m128d dummy_mask,cutoff_mask;
85 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
86 __m128d one = _mm_set1_pd(1.0);
87 __m128d two = _mm_set1_pd(2.0);
93 jindex = nlist->jindex;
95 shiftidx = nlist->shift;
97 shiftvec = fr->shift_vec[0];
98 fshift = fr->fshift[0];
99 facel = _mm_set1_pd(fr->epsfac);
100 charge = mdatoms->chargeA;
101 nvdwtype = fr->ntype;
103 vdwtype = mdatoms->typeA;
105 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
106 ewtab = fr->ic->tabq_coul_FDV0;
107 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
108 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
110 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
111 rcutoff_scalar = fr->rcoulomb;
112 rcutoff = _mm_set1_pd(rcutoff_scalar);
113 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
115 rswitch_scalar = fr->rcoulomb_switch;
116 rswitch = _mm_set1_pd(rswitch_scalar);
117 /* Setup switch parameters */
118 d_scalar = rcutoff_scalar-rswitch_scalar;
119 d = _mm_set1_pd(d_scalar);
120 swV3 = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
121 swV4 = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
122 swV5 = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
123 swF2 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
124 swF3 = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
125 swF4 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
127 /* Avoid stupid compiler warnings */
135 /* Start outer loop over neighborlists */
136 for(iidx=0; iidx<nri; iidx++)
138 /* Load shift vector for this list */
139 i_shift_offset = DIM*shiftidx[iidx];
141 /* Load limits for loop over neighbors */
142 j_index_start = jindex[iidx];
143 j_index_end = jindex[iidx+1];
145 /* Get outer coordinate index */
147 i_coord_offset = DIM*inr;
149 /* Load i particle coords and add shift vector */
150 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
152 fix0 = _mm_setzero_pd();
153 fiy0 = _mm_setzero_pd();
154 fiz0 = _mm_setzero_pd();
156 /* Load parameters for i particles */
157 iq0 = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
158 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
160 /* Reset potential sums */
161 velecsum = _mm_setzero_pd();
162 vvdwsum = _mm_setzero_pd();
164 /* Start inner kernel loop */
165 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
168 /* Get j neighbor index, and coordinate index */
171 j_coord_offsetA = DIM*jnrA;
172 j_coord_offsetB = DIM*jnrB;
174 /* load j atom coordinates */
175 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
178 /* Calculate displacement vector */
179 dx00 = _mm_sub_pd(ix0,jx0);
180 dy00 = _mm_sub_pd(iy0,jy0);
181 dz00 = _mm_sub_pd(iz0,jz0);
183 /* Calculate squared distance and things based on it */
184 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
186 rinv00 = gmx_mm_invsqrt_pd(rsq00);
188 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
190 /* Load parameters for j particles */
191 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
192 vdwjidx0A = 2*vdwtype[jnrA+0];
193 vdwjidx0B = 2*vdwtype[jnrB+0];
195 /**************************
196 * CALCULATE INTERACTIONS *
197 **************************/
199 if (gmx_mm_any_lt(rsq00,rcutoff2))
202 r00 = _mm_mul_pd(rsq00,rinv00);
204 /* Compute parameters for interactions between i and j atoms */
205 qq00 = _mm_mul_pd(iq0,jq0);
206 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
207 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
209 /* EWALD ELECTROSTATICS */
211 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
212 ewrt = _mm_mul_pd(r00,ewtabscale);
213 ewitab = _mm_cvttpd_epi32(ewrt);
215 eweps = _mm_frcz_pd(ewrt);
217 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
219 twoeweps = _mm_add_pd(eweps,eweps);
220 ewitab = _mm_slli_epi32(ewitab,2);
221 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
222 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
223 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
224 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
225 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
226 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
227 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
228 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
229 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
230 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
232 /* LENNARD-JONES DISPERSION/REPULSION */
234 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
235 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
236 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
237 vvdw = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
238 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
240 d = _mm_sub_pd(r00,rswitch);
241 d = _mm_max_pd(d,_mm_setzero_pd());
242 d2 = _mm_mul_pd(d,d);
243 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
245 dsw = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
247 /* Evaluate switch function */
248 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
249 felec = _mm_msub_pd( felec,sw , _mm_mul_pd(rinv00,_mm_mul_pd(velec,dsw)) );
250 fvdw = _mm_msub_pd( fvdw,sw , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
251 velec = _mm_mul_pd(velec,sw);
252 vvdw = _mm_mul_pd(vvdw,sw);
253 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
255 /* Update potential sum for this i atom from the interaction with this j atom. */
256 velec = _mm_and_pd(velec,cutoff_mask);
257 velecsum = _mm_add_pd(velecsum,velec);
258 vvdw = _mm_and_pd(vvdw,cutoff_mask);
259 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
261 fscal = _mm_add_pd(felec,fvdw);
263 fscal = _mm_and_pd(fscal,cutoff_mask);
265 /* Update vectorial force */
266 fix0 = _mm_macc_pd(dx00,fscal,fix0);
267 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
268 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
270 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,
271 _mm_mul_pd(dx00,fscal),
272 _mm_mul_pd(dy00,fscal),
273 _mm_mul_pd(dz00,fscal));
277 /* Inner loop uses 86 flops */
284 j_coord_offsetA = DIM*jnrA;
286 /* load j atom coordinates */
287 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
290 /* Calculate displacement vector */
291 dx00 = _mm_sub_pd(ix0,jx0);
292 dy00 = _mm_sub_pd(iy0,jy0);
293 dz00 = _mm_sub_pd(iz0,jz0);
295 /* Calculate squared distance and things based on it */
296 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
298 rinv00 = gmx_mm_invsqrt_pd(rsq00);
300 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
302 /* Load parameters for j particles */
303 jq0 = _mm_load_sd(charge+jnrA+0);
304 vdwjidx0A = 2*vdwtype[jnrA+0];
306 /**************************
307 * CALCULATE INTERACTIONS *
308 **************************/
310 if (gmx_mm_any_lt(rsq00,rcutoff2))
313 r00 = _mm_mul_pd(rsq00,rinv00);
315 /* Compute parameters for interactions between i and j atoms */
316 qq00 = _mm_mul_pd(iq0,jq0);
317 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
319 /* EWALD ELECTROSTATICS */
321 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
322 ewrt = _mm_mul_pd(r00,ewtabscale);
323 ewitab = _mm_cvttpd_epi32(ewrt);
325 eweps = _mm_frcz_pd(ewrt);
327 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
329 twoeweps = _mm_add_pd(eweps,eweps);
330 ewitab = _mm_slli_epi32(ewitab,2);
331 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
332 ewtabD = _mm_setzero_pd();
333 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
334 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
335 ewtabFn = _mm_setzero_pd();
336 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
337 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
338 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
339 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
340 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
342 /* LENNARD-JONES DISPERSION/REPULSION */
344 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
345 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
346 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
347 vvdw = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
348 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
350 d = _mm_sub_pd(r00,rswitch);
351 d = _mm_max_pd(d,_mm_setzero_pd());
352 d2 = _mm_mul_pd(d,d);
353 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
355 dsw = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
357 /* Evaluate switch function */
358 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
359 felec = _mm_msub_pd( felec,sw , _mm_mul_pd(rinv00,_mm_mul_pd(velec,dsw)) );
360 fvdw = _mm_msub_pd( fvdw,sw , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
361 velec = _mm_mul_pd(velec,sw);
362 vvdw = _mm_mul_pd(vvdw,sw);
363 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
365 /* Update potential sum for this i atom from the interaction with this j atom. */
366 velec = _mm_and_pd(velec,cutoff_mask);
367 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
368 velecsum = _mm_add_pd(velecsum,velec);
369 vvdw = _mm_and_pd(vvdw,cutoff_mask);
370 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
371 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
373 fscal = _mm_add_pd(felec,fvdw);
375 fscal = _mm_and_pd(fscal,cutoff_mask);
377 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
379 /* Update vectorial force */
380 fix0 = _mm_macc_pd(dx00,fscal,fix0);
381 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
382 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
384 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,
385 _mm_mul_pd(dx00,fscal),
386 _mm_mul_pd(dy00,fscal),
387 _mm_mul_pd(dz00,fscal));
391 /* Inner loop uses 86 flops */
394 /* End of innermost loop */
396 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
397 f+i_coord_offset,fshift+i_shift_offset);
400 /* Update potential energies */
401 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
402 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
404 /* Increment number of inner iterations */
405 inneriter += j_index_end - j_index_start;
407 /* Outer loop uses 9 flops */
410 /* Increment number of outer iterations */
413 /* Update outer/inner flops */
415 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*86);
418 * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwLJSw_GeomP1P1_F_avx_128_fma_double
419 * Electrostatics interaction: Ewald
420 * VdW interaction: LennardJones
421 * Geometry: Particle-Particle
422 * Calculate force/pot: Force
425 nb_kernel_ElecEwSw_VdwLJSw_GeomP1P1_F_avx_128_fma_double
426 (t_nblist * gmx_restrict nlist,
427 rvec * gmx_restrict xx,
428 rvec * gmx_restrict ff,
429 t_forcerec * gmx_restrict fr,
430 t_mdatoms * gmx_restrict mdatoms,
431 nb_kernel_data_t * gmx_restrict kernel_data,
432 t_nrnb * gmx_restrict nrnb)
434 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
435 * just 0 for non-waters.
436 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
437 * jnr indices corresponding to data put in the four positions in the SIMD register.
439 int i_shift_offset,i_coord_offset,outeriter,inneriter;
440 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
442 int j_coord_offsetA,j_coord_offsetB;
443 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
445 real *shiftvec,*fshift,*x,*f;
446 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
448 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
449 int vdwjidx0A,vdwjidx0B;
450 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
451 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
452 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
455 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
458 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
459 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
461 __m128d ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
463 __m128d rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
464 real rswitch_scalar,d_scalar;
465 __m128d dummy_mask,cutoff_mask;
466 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
467 __m128d one = _mm_set1_pd(1.0);
468 __m128d two = _mm_set1_pd(2.0);
474 jindex = nlist->jindex;
476 shiftidx = nlist->shift;
478 shiftvec = fr->shift_vec[0];
479 fshift = fr->fshift[0];
480 facel = _mm_set1_pd(fr->epsfac);
481 charge = mdatoms->chargeA;
482 nvdwtype = fr->ntype;
484 vdwtype = mdatoms->typeA;
486 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
487 ewtab = fr->ic->tabq_coul_FDV0;
488 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
489 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
491 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
492 rcutoff_scalar = fr->rcoulomb;
493 rcutoff = _mm_set1_pd(rcutoff_scalar);
494 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
496 rswitch_scalar = fr->rcoulomb_switch;
497 rswitch = _mm_set1_pd(rswitch_scalar);
498 /* Setup switch parameters */
499 d_scalar = rcutoff_scalar-rswitch_scalar;
500 d = _mm_set1_pd(d_scalar);
501 swV3 = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
502 swV4 = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
503 swV5 = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
504 swF2 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
505 swF3 = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
506 swF4 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
508 /* Avoid stupid compiler warnings */
516 /* Start outer loop over neighborlists */
517 for(iidx=0; iidx<nri; iidx++)
519 /* Load shift vector for this list */
520 i_shift_offset = DIM*shiftidx[iidx];
522 /* Load limits for loop over neighbors */
523 j_index_start = jindex[iidx];
524 j_index_end = jindex[iidx+1];
526 /* Get outer coordinate index */
528 i_coord_offset = DIM*inr;
530 /* Load i particle coords and add shift vector */
531 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
533 fix0 = _mm_setzero_pd();
534 fiy0 = _mm_setzero_pd();
535 fiz0 = _mm_setzero_pd();
537 /* Load parameters for i particles */
538 iq0 = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
539 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
541 /* Start inner kernel loop */
542 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
545 /* Get j neighbor index, and coordinate index */
548 j_coord_offsetA = DIM*jnrA;
549 j_coord_offsetB = DIM*jnrB;
551 /* load j atom coordinates */
552 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
555 /* Calculate displacement vector */
556 dx00 = _mm_sub_pd(ix0,jx0);
557 dy00 = _mm_sub_pd(iy0,jy0);
558 dz00 = _mm_sub_pd(iz0,jz0);
560 /* Calculate squared distance and things based on it */
561 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
563 rinv00 = gmx_mm_invsqrt_pd(rsq00);
565 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
567 /* Load parameters for j particles */
568 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
569 vdwjidx0A = 2*vdwtype[jnrA+0];
570 vdwjidx0B = 2*vdwtype[jnrB+0];
572 /**************************
573 * CALCULATE INTERACTIONS *
574 **************************/
576 if (gmx_mm_any_lt(rsq00,rcutoff2))
579 r00 = _mm_mul_pd(rsq00,rinv00);
581 /* Compute parameters for interactions between i and j atoms */
582 qq00 = _mm_mul_pd(iq0,jq0);
583 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
584 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
586 /* EWALD ELECTROSTATICS */
588 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
589 ewrt = _mm_mul_pd(r00,ewtabscale);
590 ewitab = _mm_cvttpd_epi32(ewrt);
592 eweps = _mm_frcz_pd(ewrt);
594 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
596 twoeweps = _mm_add_pd(eweps,eweps);
597 ewitab = _mm_slli_epi32(ewitab,2);
598 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
599 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
600 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
601 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
602 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
603 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
604 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
605 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
606 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
607 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
609 /* LENNARD-JONES DISPERSION/REPULSION */
611 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
612 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
613 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
614 vvdw = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
615 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
617 d = _mm_sub_pd(r00,rswitch);
618 d = _mm_max_pd(d,_mm_setzero_pd());
619 d2 = _mm_mul_pd(d,d);
620 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
622 dsw = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
624 /* Evaluate switch function */
625 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
626 felec = _mm_msub_pd( felec,sw , _mm_mul_pd(rinv00,_mm_mul_pd(velec,dsw)) );
627 fvdw = _mm_msub_pd( fvdw,sw , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
628 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
630 fscal = _mm_add_pd(felec,fvdw);
632 fscal = _mm_and_pd(fscal,cutoff_mask);
634 /* Update vectorial force */
635 fix0 = _mm_macc_pd(dx00,fscal,fix0);
636 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
637 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
639 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,
640 _mm_mul_pd(dx00,fscal),
641 _mm_mul_pd(dy00,fscal),
642 _mm_mul_pd(dz00,fscal));
646 /* Inner loop uses 80 flops */
653 j_coord_offsetA = DIM*jnrA;
655 /* load j atom coordinates */
656 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
659 /* Calculate displacement vector */
660 dx00 = _mm_sub_pd(ix0,jx0);
661 dy00 = _mm_sub_pd(iy0,jy0);
662 dz00 = _mm_sub_pd(iz0,jz0);
664 /* Calculate squared distance and things based on it */
665 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
667 rinv00 = gmx_mm_invsqrt_pd(rsq00);
669 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
671 /* Load parameters for j particles */
672 jq0 = _mm_load_sd(charge+jnrA+0);
673 vdwjidx0A = 2*vdwtype[jnrA+0];
675 /**************************
676 * CALCULATE INTERACTIONS *
677 **************************/
679 if (gmx_mm_any_lt(rsq00,rcutoff2))
682 r00 = _mm_mul_pd(rsq00,rinv00);
684 /* Compute parameters for interactions between i and j atoms */
685 qq00 = _mm_mul_pd(iq0,jq0);
686 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
688 /* EWALD ELECTROSTATICS */
690 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
691 ewrt = _mm_mul_pd(r00,ewtabscale);
692 ewitab = _mm_cvttpd_epi32(ewrt);
694 eweps = _mm_frcz_pd(ewrt);
696 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
698 twoeweps = _mm_add_pd(eweps,eweps);
699 ewitab = _mm_slli_epi32(ewitab,2);
700 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
701 ewtabD = _mm_setzero_pd();
702 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
703 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
704 ewtabFn = _mm_setzero_pd();
705 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
706 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
707 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
708 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
709 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
711 /* LENNARD-JONES DISPERSION/REPULSION */
713 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
714 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
715 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
716 vvdw = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
717 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
719 d = _mm_sub_pd(r00,rswitch);
720 d = _mm_max_pd(d,_mm_setzero_pd());
721 d2 = _mm_mul_pd(d,d);
722 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
724 dsw = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
726 /* Evaluate switch function */
727 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
728 felec = _mm_msub_pd( felec,sw , _mm_mul_pd(rinv00,_mm_mul_pd(velec,dsw)) );
729 fvdw = _mm_msub_pd( fvdw,sw , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
730 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
732 fscal = _mm_add_pd(felec,fvdw);
734 fscal = _mm_and_pd(fscal,cutoff_mask);
736 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
738 /* Update vectorial force */
739 fix0 = _mm_macc_pd(dx00,fscal,fix0);
740 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
741 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
743 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,
744 _mm_mul_pd(dx00,fscal),
745 _mm_mul_pd(dy00,fscal),
746 _mm_mul_pd(dz00,fscal));
750 /* Inner loop uses 80 flops */
753 /* End of innermost loop */
755 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
756 f+i_coord_offset,fshift+i_shift_offset);
758 /* Increment number of inner iterations */
759 inneriter += j_index_end - j_index_start;
761 /* Outer loop uses 7 flops */
764 /* Increment number of outer iterations */
767 /* Update outer/inner flops */
769 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*80);