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_ElecCoul_VdwLJ_GeomP1P1_VF_avx_128_fma_single
38 * Electrostatics interaction: Coulomb
39 * VdW interaction: LennardJones
40 * Geometry: Particle-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecCoul_VdwLJ_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 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
80 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
81 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
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;
101 vdwtype = mdatoms->typeA;
103 /* Avoid stupid compiler warnings */
104 jnrA = jnrB = jnrC = jnrD = 0;
113 for(iidx=0;iidx<4*DIM;iidx++)
118 /* Start outer loop over neighborlists */
119 for(iidx=0; iidx<nri; iidx++)
121 /* Load shift vector for this list */
122 i_shift_offset = DIM*shiftidx[iidx];
124 /* Load limits for loop over neighbors */
125 j_index_start = jindex[iidx];
126 j_index_end = jindex[iidx+1];
128 /* Get outer coordinate index */
130 i_coord_offset = DIM*inr;
132 /* Load i particle coords and add shift vector */
133 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
135 fix0 = _mm_setzero_ps();
136 fiy0 = _mm_setzero_ps();
137 fiz0 = _mm_setzero_ps();
139 /* Load parameters for i particles */
140 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
141 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
143 /* Reset potential sums */
144 velecsum = _mm_setzero_ps();
145 vvdwsum = _mm_setzero_ps();
147 /* Start inner kernel loop */
148 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
151 /* Get j neighbor index, and coordinate index */
156 j_coord_offsetA = DIM*jnrA;
157 j_coord_offsetB = DIM*jnrB;
158 j_coord_offsetC = DIM*jnrC;
159 j_coord_offsetD = DIM*jnrD;
161 /* load j atom coordinates */
162 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
163 x+j_coord_offsetC,x+j_coord_offsetD,
166 /* Calculate displacement vector */
167 dx00 = _mm_sub_ps(ix0,jx0);
168 dy00 = _mm_sub_ps(iy0,jy0);
169 dz00 = _mm_sub_ps(iz0,jz0);
171 /* Calculate squared distance and things based on it */
172 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
174 rinv00 = gmx_mm_invsqrt_ps(rsq00);
176 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
178 /* Load parameters for j particles */
179 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
180 charge+jnrC+0,charge+jnrD+0);
181 vdwjidx0A = 2*vdwtype[jnrA+0];
182 vdwjidx0B = 2*vdwtype[jnrB+0];
183 vdwjidx0C = 2*vdwtype[jnrC+0];
184 vdwjidx0D = 2*vdwtype[jnrD+0];
186 /**************************
187 * CALCULATE INTERACTIONS *
188 **************************/
190 /* Compute parameters for interactions between i and j atoms */
191 qq00 = _mm_mul_ps(iq0,jq0);
192 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
193 vdwparam+vdwioffset0+vdwjidx0B,
194 vdwparam+vdwioffset0+vdwjidx0C,
195 vdwparam+vdwioffset0+vdwjidx0D,
198 /* COULOMB ELECTROSTATICS */
199 velec = _mm_mul_ps(qq00,rinv00);
200 felec = _mm_mul_ps(velec,rinvsq00);
202 /* LENNARD-JONES DISPERSION/REPULSION */
204 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
205 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
206 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
207 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
208 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
210 /* Update potential sum for this i atom from the interaction with this j atom. */
211 velecsum = _mm_add_ps(velecsum,velec);
212 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
214 fscal = _mm_add_ps(felec,fvdw);
216 /* Update vectorial force */
217 fix0 = _mm_macc_ps(dx00,fscal,fix0);
218 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
219 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
221 fjptrA = f+j_coord_offsetA;
222 fjptrB = f+j_coord_offsetB;
223 fjptrC = f+j_coord_offsetC;
224 fjptrD = f+j_coord_offsetD;
225 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
226 _mm_mul_ps(dx00,fscal),
227 _mm_mul_ps(dy00,fscal),
228 _mm_mul_ps(dz00,fscal));
230 /* Inner loop uses 43 flops */
236 /* Get j neighbor index, and coordinate index */
237 jnrlistA = jjnr[jidx];
238 jnrlistB = jjnr[jidx+1];
239 jnrlistC = jjnr[jidx+2];
240 jnrlistD = jjnr[jidx+3];
241 /* Sign of each element will be negative for non-real atoms.
242 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
243 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
245 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
246 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
247 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
248 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
249 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
250 j_coord_offsetA = DIM*jnrA;
251 j_coord_offsetB = DIM*jnrB;
252 j_coord_offsetC = DIM*jnrC;
253 j_coord_offsetD = DIM*jnrD;
255 /* load j atom coordinates */
256 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
257 x+j_coord_offsetC,x+j_coord_offsetD,
260 /* Calculate displacement vector */
261 dx00 = _mm_sub_ps(ix0,jx0);
262 dy00 = _mm_sub_ps(iy0,jy0);
263 dz00 = _mm_sub_ps(iz0,jz0);
265 /* Calculate squared distance and things based on it */
266 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
268 rinv00 = gmx_mm_invsqrt_ps(rsq00);
270 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
272 /* Load parameters for j particles */
273 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
274 charge+jnrC+0,charge+jnrD+0);
275 vdwjidx0A = 2*vdwtype[jnrA+0];
276 vdwjidx0B = 2*vdwtype[jnrB+0];
277 vdwjidx0C = 2*vdwtype[jnrC+0];
278 vdwjidx0D = 2*vdwtype[jnrD+0];
280 /**************************
281 * CALCULATE INTERACTIONS *
282 **************************/
284 /* Compute parameters for interactions between i and j atoms */
285 qq00 = _mm_mul_ps(iq0,jq0);
286 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
287 vdwparam+vdwioffset0+vdwjidx0B,
288 vdwparam+vdwioffset0+vdwjidx0C,
289 vdwparam+vdwioffset0+vdwjidx0D,
292 /* COULOMB ELECTROSTATICS */
293 velec = _mm_mul_ps(qq00,rinv00);
294 felec = _mm_mul_ps(velec,rinvsq00);
296 /* LENNARD-JONES DISPERSION/REPULSION */
298 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
299 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
300 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
301 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
302 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
304 /* Update potential sum for this i atom from the interaction with this j atom. */
305 velec = _mm_andnot_ps(dummy_mask,velec);
306 velecsum = _mm_add_ps(velecsum,velec);
307 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
308 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
310 fscal = _mm_add_ps(felec,fvdw);
312 fscal = _mm_andnot_ps(dummy_mask,fscal);
314 /* Update vectorial force */
315 fix0 = _mm_macc_ps(dx00,fscal,fix0);
316 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
317 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
319 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
320 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
321 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
322 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
323 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
324 _mm_mul_ps(dx00,fscal),
325 _mm_mul_ps(dy00,fscal),
326 _mm_mul_ps(dz00,fscal));
328 /* Inner loop uses 43 flops */
331 /* End of innermost loop */
333 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
334 f+i_coord_offset,fshift+i_shift_offset);
337 /* Update potential energies */
338 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
339 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
341 /* Increment number of inner iterations */
342 inneriter += j_index_end - j_index_start;
344 /* Outer loop uses 9 flops */
347 /* Increment number of outer iterations */
350 /* Update outer/inner flops */
352 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*43);
355 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwLJ_GeomP1P1_F_avx_128_fma_single
356 * Electrostatics interaction: Coulomb
357 * VdW interaction: LennardJones
358 * Geometry: Particle-Particle
359 * Calculate force/pot: Force
362 nb_kernel_ElecCoul_VdwLJ_GeomP1P1_F_avx_128_fma_single
363 (t_nblist * gmx_restrict nlist,
364 rvec * gmx_restrict xx,
365 rvec * gmx_restrict ff,
366 t_forcerec * gmx_restrict fr,
367 t_mdatoms * gmx_restrict mdatoms,
368 nb_kernel_data_t * gmx_restrict kernel_data,
369 t_nrnb * gmx_restrict nrnb)
371 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
372 * just 0 for non-waters.
373 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
374 * jnr indices corresponding to data put in the four positions in the SIMD register.
376 int i_shift_offset,i_coord_offset,outeriter,inneriter;
377 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
378 int jnrA,jnrB,jnrC,jnrD;
379 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
380 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
381 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
383 real *shiftvec,*fshift,*x,*f;
384 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
386 __m128 fscal,rcutoff,rcutoff2,jidxall;
388 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
389 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
390 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
391 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
392 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
395 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
398 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
399 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
400 __m128 dummy_mask,cutoff_mask;
401 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
402 __m128 one = _mm_set1_ps(1.0);
403 __m128 two = _mm_set1_ps(2.0);
409 jindex = nlist->jindex;
411 shiftidx = nlist->shift;
413 shiftvec = fr->shift_vec[0];
414 fshift = fr->fshift[0];
415 facel = _mm_set1_ps(fr->epsfac);
416 charge = mdatoms->chargeA;
417 nvdwtype = fr->ntype;
419 vdwtype = mdatoms->typeA;
421 /* Avoid stupid compiler warnings */
422 jnrA = jnrB = jnrC = jnrD = 0;
431 for(iidx=0;iidx<4*DIM;iidx++)
436 /* Start outer loop over neighborlists */
437 for(iidx=0; iidx<nri; iidx++)
439 /* Load shift vector for this list */
440 i_shift_offset = DIM*shiftidx[iidx];
442 /* Load limits for loop over neighbors */
443 j_index_start = jindex[iidx];
444 j_index_end = jindex[iidx+1];
446 /* Get outer coordinate index */
448 i_coord_offset = DIM*inr;
450 /* Load i particle coords and add shift vector */
451 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
453 fix0 = _mm_setzero_ps();
454 fiy0 = _mm_setzero_ps();
455 fiz0 = _mm_setzero_ps();
457 /* Load parameters for i particles */
458 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
459 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
461 /* Start inner kernel loop */
462 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
465 /* Get j neighbor index, and coordinate index */
470 j_coord_offsetA = DIM*jnrA;
471 j_coord_offsetB = DIM*jnrB;
472 j_coord_offsetC = DIM*jnrC;
473 j_coord_offsetD = DIM*jnrD;
475 /* load j atom coordinates */
476 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
477 x+j_coord_offsetC,x+j_coord_offsetD,
480 /* Calculate displacement vector */
481 dx00 = _mm_sub_ps(ix0,jx0);
482 dy00 = _mm_sub_ps(iy0,jy0);
483 dz00 = _mm_sub_ps(iz0,jz0);
485 /* Calculate squared distance and things based on it */
486 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
488 rinv00 = gmx_mm_invsqrt_ps(rsq00);
490 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
492 /* Load parameters for j particles */
493 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
494 charge+jnrC+0,charge+jnrD+0);
495 vdwjidx0A = 2*vdwtype[jnrA+0];
496 vdwjidx0B = 2*vdwtype[jnrB+0];
497 vdwjidx0C = 2*vdwtype[jnrC+0];
498 vdwjidx0D = 2*vdwtype[jnrD+0];
500 /**************************
501 * CALCULATE INTERACTIONS *
502 **************************/
504 /* Compute parameters for interactions between i and j atoms */
505 qq00 = _mm_mul_ps(iq0,jq0);
506 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
507 vdwparam+vdwioffset0+vdwjidx0B,
508 vdwparam+vdwioffset0+vdwjidx0C,
509 vdwparam+vdwioffset0+vdwjidx0D,
512 /* COULOMB ELECTROSTATICS */
513 velec = _mm_mul_ps(qq00,rinv00);
514 felec = _mm_mul_ps(velec,rinvsq00);
516 /* LENNARD-JONES DISPERSION/REPULSION */
518 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
519 fvdw = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
521 fscal = _mm_add_ps(felec,fvdw);
523 /* Update vectorial force */
524 fix0 = _mm_macc_ps(dx00,fscal,fix0);
525 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
526 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
528 fjptrA = f+j_coord_offsetA;
529 fjptrB = f+j_coord_offsetB;
530 fjptrC = f+j_coord_offsetC;
531 fjptrD = f+j_coord_offsetD;
532 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
533 _mm_mul_ps(dx00,fscal),
534 _mm_mul_ps(dy00,fscal),
535 _mm_mul_ps(dz00,fscal));
537 /* Inner loop uses 37 flops */
543 /* Get j neighbor index, and coordinate index */
544 jnrlistA = jjnr[jidx];
545 jnrlistB = jjnr[jidx+1];
546 jnrlistC = jjnr[jidx+2];
547 jnrlistD = jjnr[jidx+3];
548 /* Sign of each element will be negative for non-real atoms.
549 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
550 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
552 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
553 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
554 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
555 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
556 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
557 j_coord_offsetA = DIM*jnrA;
558 j_coord_offsetB = DIM*jnrB;
559 j_coord_offsetC = DIM*jnrC;
560 j_coord_offsetD = DIM*jnrD;
562 /* load j atom coordinates */
563 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
564 x+j_coord_offsetC,x+j_coord_offsetD,
567 /* Calculate displacement vector */
568 dx00 = _mm_sub_ps(ix0,jx0);
569 dy00 = _mm_sub_ps(iy0,jy0);
570 dz00 = _mm_sub_ps(iz0,jz0);
572 /* Calculate squared distance and things based on it */
573 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
575 rinv00 = gmx_mm_invsqrt_ps(rsq00);
577 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
579 /* Load parameters for j particles */
580 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
581 charge+jnrC+0,charge+jnrD+0);
582 vdwjidx0A = 2*vdwtype[jnrA+0];
583 vdwjidx0B = 2*vdwtype[jnrB+0];
584 vdwjidx0C = 2*vdwtype[jnrC+0];
585 vdwjidx0D = 2*vdwtype[jnrD+0];
587 /**************************
588 * CALCULATE INTERACTIONS *
589 **************************/
591 /* Compute parameters for interactions between i and j atoms */
592 qq00 = _mm_mul_ps(iq0,jq0);
593 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
594 vdwparam+vdwioffset0+vdwjidx0B,
595 vdwparam+vdwioffset0+vdwjidx0C,
596 vdwparam+vdwioffset0+vdwjidx0D,
599 /* COULOMB ELECTROSTATICS */
600 velec = _mm_mul_ps(qq00,rinv00);
601 felec = _mm_mul_ps(velec,rinvsq00);
603 /* LENNARD-JONES DISPERSION/REPULSION */
605 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
606 fvdw = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
608 fscal = _mm_add_ps(felec,fvdw);
610 fscal = _mm_andnot_ps(dummy_mask,fscal);
612 /* Update vectorial force */
613 fix0 = _mm_macc_ps(dx00,fscal,fix0);
614 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
615 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
617 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
618 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
619 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
620 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
621 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
622 _mm_mul_ps(dx00,fscal),
623 _mm_mul_ps(dy00,fscal),
624 _mm_mul_ps(dz00,fscal));
626 /* Inner loop uses 37 flops */
629 /* End of innermost loop */
631 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
632 f+i_coord_offset,fshift+i_shift_offset);
634 /* Increment number of inner iterations */
635 inneriter += j_index_end - j_index_start;
637 /* Outer loop uses 7 flops */
640 /* Increment number of outer iterations */
643 /* Update outer/inner flops */
645 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*37);