2 * Note: this file was generated by the Gromacs avx_128_fma_single 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_single.h"
34 #include "kernelutil_x86_avx_128_fma_single.h"
37 * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwNone_GeomP1P1_VF_avx_128_fma_single
38 * Electrostatics interaction: Ewald
39 * VdW interaction: None
40 * Geometry: Particle-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecEwSw_VdwNone_GeomP1P1_VF_avx_128_fma_single
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,C,D refer to j loop unrolling done with AVX_128, e.g. for the four 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;
60 int jnrA,jnrB,jnrC,jnrD;
61 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
62 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
63 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
65 real *shiftvec,*fshift,*x,*f;
66 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
68 __m128 fscal,rcutoff,rcutoff2,jidxall;
70 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
71 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
72 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
73 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
74 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
77 __m128 ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
78 __m128 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
80 __m128 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
81 real rswitch_scalar,d_scalar;
82 __m128 dummy_mask,cutoff_mask;
83 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
84 __m128 one = _mm_set1_ps(1.0);
85 __m128 two = _mm_set1_ps(2.0);
91 jindex = nlist->jindex;
93 shiftidx = nlist->shift;
95 shiftvec = fr->shift_vec[0];
96 fshift = fr->fshift[0];
97 facel = _mm_set1_ps(fr->epsfac);
98 charge = mdatoms->chargeA;
100 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
101 beta = _mm_set1_ps(fr->ic->ewaldcoeff);
102 beta2 = _mm_mul_ps(beta,beta);
103 beta3 = _mm_mul_ps(beta,beta2);
104 ewtab = fr->ic->tabq_coul_FDV0;
105 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
106 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
108 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
109 rcutoff_scalar = fr->rcoulomb;
110 rcutoff = _mm_set1_ps(rcutoff_scalar);
111 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
113 rswitch_scalar = fr->rcoulomb_switch;
114 rswitch = _mm_set1_ps(rswitch_scalar);
115 /* Setup switch parameters */
116 d_scalar = rcutoff_scalar-rswitch_scalar;
117 d = _mm_set1_ps(d_scalar);
118 swV3 = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
119 swV4 = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
120 swV5 = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
121 swF2 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
122 swF3 = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
123 swF4 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
125 /* Avoid stupid compiler warnings */
126 jnrA = jnrB = jnrC = jnrD = 0;
135 for(iidx=0;iidx<4*DIM;iidx++)
140 /* Start outer loop over neighborlists */
141 for(iidx=0; iidx<nri; iidx++)
143 /* Load shift vector for this list */
144 i_shift_offset = DIM*shiftidx[iidx];
146 /* Load limits for loop over neighbors */
147 j_index_start = jindex[iidx];
148 j_index_end = jindex[iidx+1];
150 /* Get outer coordinate index */
152 i_coord_offset = DIM*inr;
154 /* Load i particle coords and add shift vector */
155 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
157 fix0 = _mm_setzero_ps();
158 fiy0 = _mm_setzero_ps();
159 fiz0 = _mm_setzero_ps();
161 /* Load parameters for i particles */
162 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
164 /* Reset potential sums */
165 velecsum = _mm_setzero_ps();
167 /* Start inner kernel loop */
168 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
171 /* Get j neighbor index, and coordinate index */
176 j_coord_offsetA = DIM*jnrA;
177 j_coord_offsetB = DIM*jnrB;
178 j_coord_offsetC = DIM*jnrC;
179 j_coord_offsetD = DIM*jnrD;
181 /* load j atom coordinates */
182 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
183 x+j_coord_offsetC,x+j_coord_offsetD,
186 /* Calculate displacement vector */
187 dx00 = _mm_sub_ps(ix0,jx0);
188 dy00 = _mm_sub_ps(iy0,jy0);
189 dz00 = _mm_sub_ps(iz0,jz0);
191 /* Calculate squared distance and things based on it */
192 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
194 rinv00 = gmx_mm_invsqrt_ps(rsq00);
196 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
198 /* Load parameters for j particles */
199 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
200 charge+jnrC+0,charge+jnrD+0);
202 /**************************
203 * CALCULATE INTERACTIONS *
204 **************************/
206 if (gmx_mm_any_lt(rsq00,rcutoff2))
209 r00 = _mm_mul_ps(rsq00,rinv00);
211 /* Compute parameters for interactions between i and j atoms */
212 qq00 = _mm_mul_ps(iq0,jq0);
214 /* EWALD ELECTROSTATICS */
216 /* Analytical PME correction */
217 zeta2 = _mm_mul_ps(beta2,rsq00);
218 rinv3 = _mm_mul_ps(rinvsq00,rinv00);
219 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
220 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
221 felec = _mm_mul_ps(qq00,felec);
222 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
223 velec = _mm_nmacc_ps(pmecorrV,beta,rinv00);
224 velec = _mm_mul_ps(qq00,velec);
226 d = _mm_sub_ps(r00,rswitch);
227 d = _mm_max_ps(d,_mm_setzero_ps());
228 d2 = _mm_mul_ps(d,d);
229 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
231 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
233 /* Evaluate switch function */
234 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
235 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv00,_mm_mul_ps(velec,dsw)) );
236 velec = _mm_mul_ps(velec,sw);
237 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
239 /* Update potential sum for this i atom from the interaction with this j atom. */
240 velec = _mm_and_ps(velec,cutoff_mask);
241 velecsum = _mm_add_ps(velecsum,velec);
245 fscal = _mm_and_ps(fscal,cutoff_mask);
247 /* Update vectorial force */
248 fix0 = _mm_macc_ps(dx00,fscal,fix0);
249 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
250 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
252 fjptrA = f+j_coord_offsetA;
253 fjptrB = f+j_coord_offsetB;
254 fjptrC = f+j_coord_offsetC;
255 fjptrD = f+j_coord_offsetD;
256 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
257 _mm_mul_ps(dx00,fscal),
258 _mm_mul_ps(dy00,fscal),
259 _mm_mul_ps(dz00,fscal));
263 /* Inner loop uses 53 flops */
269 /* Get j neighbor index, and coordinate index */
270 jnrlistA = jjnr[jidx];
271 jnrlistB = jjnr[jidx+1];
272 jnrlistC = jjnr[jidx+2];
273 jnrlistD = jjnr[jidx+3];
274 /* Sign of each element will be negative for non-real atoms.
275 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
276 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
278 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
279 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
280 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
281 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
282 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
283 j_coord_offsetA = DIM*jnrA;
284 j_coord_offsetB = DIM*jnrB;
285 j_coord_offsetC = DIM*jnrC;
286 j_coord_offsetD = DIM*jnrD;
288 /* load j atom coordinates */
289 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
290 x+j_coord_offsetC,x+j_coord_offsetD,
293 /* Calculate displacement vector */
294 dx00 = _mm_sub_ps(ix0,jx0);
295 dy00 = _mm_sub_ps(iy0,jy0);
296 dz00 = _mm_sub_ps(iz0,jz0);
298 /* Calculate squared distance and things based on it */
299 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
301 rinv00 = gmx_mm_invsqrt_ps(rsq00);
303 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
305 /* Load parameters for j particles */
306 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
307 charge+jnrC+0,charge+jnrD+0);
309 /**************************
310 * CALCULATE INTERACTIONS *
311 **************************/
313 if (gmx_mm_any_lt(rsq00,rcutoff2))
316 r00 = _mm_mul_ps(rsq00,rinv00);
317 r00 = _mm_andnot_ps(dummy_mask,r00);
319 /* Compute parameters for interactions between i and j atoms */
320 qq00 = _mm_mul_ps(iq0,jq0);
322 /* EWALD ELECTROSTATICS */
324 /* Analytical PME correction */
325 zeta2 = _mm_mul_ps(beta2,rsq00);
326 rinv3 = _mm_mul_ps(rinvsq00,rinv00);
327 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
328 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
329 felec = _mm_mul_ps(qq00,felec);
330 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
331 velec = _mm_nmacc_ps(pmecorrV,beta,rinv00);
332 velec = _mm_mul_ps(qq00,velec);
334 d = _mm_sub_ps(r00,rswitch);
335 d = _mm_max_ps(d,_mm_setzero_ps());
336 d2 = _mm_mul_ps(d,d);
337 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
339 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
341 /* Evaluate switch function */
342 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
343 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv00,_mm_mul_ps(velec,dsw)) );
344 velec = _mm_mul_ps(velec,sw);
345 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
347 /* Update potential sum for this i atom from the interaction with this j atom. */
348 velec = _mm_and_ps(velec,cutoff_mask);
349 velec = _mm_andnot_ps(dummy_mask,velec);
350 velecsum = _mm_add_ps(velecsum,velec);
354 fscal = _mm_and_ps(fscal,cutoff_mask);
356 fscal = _mm_andnot_ps(dummy_mask,fscal);
358 /* Update vectorial force */
359 fix0 = _mm_macc_ps(dx00,fscal,fix0);
360 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
361 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
363 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
364 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
365 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
366 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
367 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
368 _mm_mul_ps(dx00,fscal),
369 _mm_mul_ps(dy00,fscal),
370 _mm_mul_ps(dz00,fscal));
374 /* Inner loop uses 54 flops */
377 /* End of innermost loop */
379 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
380 f+i_coord_offset,fshift+i_shift_offset);
383 /* Update potential energies */
384 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
386 /* Increment number of inner iterations */
387 inneriter += j_index_end - j_index_start;
389 /* Outer loop uses 8 flops */
392 /* Increment number of outer iterations */
395 /* Update outer/inner flops */
397 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*8 + inneriter*54);
400 * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwNone_GeomP1P1_F_avx_128_fma_single
401 * Electrostatics interaction: Ewald
402 * VdW interaction: None
403 * Geometry: Particle-Particle
404 * Calculate force/pot: Force
407 nb_kernel_ElecEwSw_VdwNone_GeomP1P1_F_avx_128_fma_single
408 (t_nblist * gmx_restrict nlist,
409 rvec * gmx_restrict xx,
410 rvec * gmx_restrict ff,
411 t_forcerec * gmx_restrict fr,
412 t_mdatoms * gmx_restrict mdatoms,
413 nb_kernel_data_t * gmx_restrict kernel_data,
414 t_nrnb * gmx_restrict nrnb)
416 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
417 * just 0 for non-waters.
418 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
419 * jnr indices corresponding to data put in the four positions in the SIMD register.
421 int i_shift_offset,i_coord_offset,outeriter,inneriter;
422 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
423 int jnrA,jnrB,jnrC,jnrD;
424 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
425 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
426 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
428 real *shiftvec,*fshift,*x,*f;
429 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
431 __m128 fscal,rcutoff,rcutoff2,jidxall;
433 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
434 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
435 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
436 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
437 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
440 __m128 ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
441 __m128 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
443 __m128 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
444 real rswitch_scalar,d_scalar;
445 __m128 dummy_mask,cutoff_mask;
446 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
447 __m128 one = _mm_set1_ps(1.0);
448 __m128 two = _mm_set1_ps(2.0);
454 jindex = nlist->jindex;
456 shiftidx = nlist->shift;
458 shiftvec = fr->shift_vec[0];
459 fshift = fr->fshift[0];
460 facel = _mm_set1_ps(fr->epsfac);
461 charge = mdatoms->chargeA;
463 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
464 beta = _mm_set1_ps(fr->ic->ewaldcoeff);
465 beta2 = _mm_mul_ps(beta,beta);
466 beta3 = _mm_mul_ps(beta,beta2);
467 ewtab = fr->ic->tabq_coul_FDV0;
468 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
469 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
471 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
472 rcutoff_scalar = fr->rcoulomb;
473 rcutoff = _mm_set1_ps(rcutoff_scalar);
474 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
476 rswitch_scalar = fr->rcoulomb_switch;
477 rswitch = _mm_set1_ps(rswitch_scalar);
478 /* Setup switch parameters */
479 d_scalar = rcutoff_scalar-rswitch_scalar;
480 d = _mm_set1_ps(d_scalar);
481 swV3 = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
482 swV4 = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
483 swV5 = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
484 swF2 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
485 swF3 = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
486 swF4 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
488 /* Avoid stupid compiler warnings */
489 jnrA = jnrB = jnrC = jnrD = 0;
498 for(iidx=0;iidx<4*DIM;iidx++)
503 /* Start outer loop over neighborlists */
504 for(iidx=0; iidx<nri; iidx++)
506 /* Load shift vector for this list */
507 i_shift_offset = DIM*shiftidx[iidx];
509 /* Load limits for loop over neighbors */
510 j_index_start = jindex[iidx];
511 j_index_end = jindex[iidx+1];
513 /* Get outer coordinate index */
515 i_coord_offset = DIM*inr;
517 /* Load i particle coords and add shift vector */
518 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
520 fix0 = _mm_setzero_ps();
521 fiy0 = _mm_setzero_ps();
522 fiz0 = _mm_setzero_ps();
524 /* Load parameters for i particles */
525 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
527 /* Start inner kernel loop */
528 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
531 /* Get j neighbor index, and coordinate index */
536 j_coord_offsetA = DIM*jnrA;
537 j_coord_offsetB = DIM*jnrB;
538 j_coord_offsetC = DIM*jnrC;
539 j_coord_offsetD = DIM*jnrD;
541 /* load j atom coordinates */
542 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
543 x+j_coord_offsetC,x+j_coord_offsetD,
546 /* Calculate displacement vector */
547 dx00 = _mm_sub_ps(ix0,jx0);
548 dy00 = _mm_sub_ps(iy0,jy0);
549 dz00 = _mm_sub_ps(iz0,jz0);
551 /* Calculate squared distance and things based on it */
552 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
554 rinv00 = gmx_mm_invsqrt_ps(rsq00);
556 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
558 /* Load parameters for j particles */
559 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
560 charge+jnrC+0,charge+jnrD+0);
562 /**************************
563 * CALCULATE INTERACTIONS *
564 **************************/
566 if (gmx_mm_any_lt(rsq00,rcutoff2))
569 r00 = _mm_mul_ps(rsq00,rinv00);
571 /* Compute parameters for interactions between i and j atoms */
572 qq00 = _mm_mul_ps(iq0,jq0);
574 /* EWALD ELECTROSTATICS */
576 /* Analytical PME correction */
577 zeta2 = _mm_mul_ps(beta2,rsq00);
578 rinv3 = _mm_mul_ps(rinvsq00,rinv00);
579 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
580 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
581 felec = _mm_mul_ps(qq00,felec);
582 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
583 velec = _mm_nmacc_ps(pmecorrV,beta,rinv00);
584 velec = _mm_mul_ps(qq00,velec);
586 d = _mm_sub_ps(r00,rswitch);
587 d = _mm_max_ps(d,_mm_setzero_ps());
588 d2 = _mm_mul_ps(d,d);
589 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
591 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
593 /* Evaluate switch function */
594 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
595 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv00,_mm_mul_ps(velec,dsw)) );
596 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
600 fscal = _mm_and_ps(fscal,cutoff_mask);
602 /* Update vectorial force */
603 fix0 = _mm_macc_ps(dx00,fscal,fix0);
604 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
605 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
607 fjptrA = f+j_coord_offsetA;
608 fjptrB = f+j_coord_offsetB;
609 fjptrC = f+j_coord_offsetC;
610 fjptrD = f+j_coord_offsetD;
611 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
612 _mm_mul_ps(dx00,fscal),
613 _mm_mul_ps(dy00,fscal),
614 _mm_mul_ps(dz00,fscal));
618 /* Inner loop uses 50 flops */
624 /* Get j neighbor index, and coordinate index */
625 jnrlistA = jjnr[jidx];
626 jnrlistB = jjnr[jidx+1];
627 jnrlistC = jjnr[jidx+2];
628 jnrlistD = jjnr[jidx+3];
629 /* Sign of each element will be negative for non-real atoms.
630 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
631 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
633 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
634 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
635 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
636 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
637 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
638 j_coord_offsetA = DIM*jnrA;
639 j_coord_offsetB = DIM*jnrB;
640 j_coord_offsetC = DIM*jnrC;
641 j_coord_offsetD = DIM*jnrD;
643 /* load j atom coordinates */
644 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
645 x+j_coord_offsetC,x+j_coord_offsetD,
648 /* Calculate displacement vector */
649 dx00 = _mm_sub_ps(ix0,jx0);
650 dy00 = _mm_sub_ps(iy0,jy0);
651 dz00 = _mm_sub_ps(iz0,jz0);
653 /* Calculate squared distance and things based on it */
654 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
656 rinv00 = gmx_mm_invsqrt_ps(rsq00);
658 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
660 /* Load parameters for j particles */
661 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
662 charge+jnrC+0,charge+jnrD+0);
664 /**************************
665 * CALCULATE INTERACTIONS *
666 **************************/
668 if (gmx_mm_any_lt(rsq00,rcutoff2))
671 r00 = _mm_mul_ps(rsq00,rinv00);
672 r00 = _mm_andnot_ps(dummy_mask,r00);
674 /* Compute parameters for interactions between i and j atoms */
675 qq00 = _mm_mul_ps(iq0,jq0);
677 /* EWALD ELECTROSTATICS */
679 /* Analytical PME correction */
680 zeta2 = _mm_mul_ps(beta2,rsq00);
681 rinv3 = _mm_mul_ps(rinvsq00,rinv00);
682 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
683 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
684 felec = _mm_mul_ps(qq00,felec);
685 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
686 velec = _mm_nmacc_ps(pmecorrV,beta,rinv00);
687 velec = _mm_mul_ps(qq00,velec);
689 d = _mm_sub_ps(r00,rswitch);
690 d = _mm_max_ps(d,_mm_setzero_ps());
691 d2 = _mm_mul_ps(d,d);
692 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
694 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
696 /* Evaluate switch function */
697 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
698 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv00,_mm_mul_ps(velec,dsw)) );
699 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
703 fscal = _mm_and_ps(fscal,cutoff_mask);
705 fscal = _mm_andnot_ps(dummy_mask,fscal);
707 /* Update vectorial force */
708 fix0 = _mm_macc_ps(dx00,fscal,fix0);
709 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
710 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
712 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
713 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
714 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
715 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
716 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
717 _mm_mul_ps(dx00,fscal),
718 _mm_mul_ps(dy00,fscal),
719 _mm_mul_ps(dz00,fscal));
723 /* Inner loop uses 51 flops */
726 /* End of innermost loop */
728 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
729 f+i_coord_offset,fshift+i_shift_offset);
731 /* Increment number of inner iterations */
732 inneriter += j_index_end - j_index_start;
734 /* Outer loop uses 7 flops */
737 /* Increment number of outer iterations */
740 /* Update outer/inner flops */
742 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*7 + inneriter*51);