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_ElecNone_VdwLJSh_GeomP1P1_VF_avx_128_fma_single
38 * Electrostatics interaction: None
39 * VdW interaction: LennardJones
40 * Geometry: Particle-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecNone_VdwLJSh_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;
75 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
78 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
79 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
80 __m128 dummy_mask,cutoff_mask;
81 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
82 __m128 one = _mm_set1_ps(1.0);
83 __m128 two = _mm_set1_ps(2.0);
89 jindex = nlist->jindex;
91 shiftidx = nlist->shift;
93 shiftvec = fr->shift_vec[0];
94 fshift = fr->fshift[0];
97 vdwtype = mdatoms->typeA;
99 rcutoff_scalar = fr->rvdw;
100 rcutoff = _mm_set1_ps(rcutoff_scalar);
101 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
103 sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
104 rvdw = _mm_set1_ps(fr->rvdw);
106 /* Avoid stupid compiler warnings */
107 jnrA = jnrB = jnrC = jnrD = 0;
116 for(iidx=0;iidx<4*DIM;iidx++)
121 /* Start outer loop over neighborlists */
122 for(iidx=0; iidx<nri; iidx++)
124 /* Load shift vector for this list */
125 i_shift_offset = DIM*shiftidx[iidx];
127 /* Load limits for loop over neighbors */
128 j_index_start = jindex[iidx];
129 j_index_end = jindex[iidx+1];
131 /* Get outer coordinate index */
133 i_coord_offset = DIM*inr;
135 /* Load i particle coords and add shift vector */
136 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
138 fix0 = _mm_setzero_ps();
139 fiy0 = _mm_setzero_ps();
140 fiz0 = _mm_setzero_ps();
142 /* Load parameters for i particles */
143 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
145 /* Reset potential sums */
146 vvdwsum = _mm_setzero_ps();
148 /* Start inner kernel loop */
149 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
152 /* Get j neighbor index, and coordinate index */
157 j_coord_offsetA = DIM*jnrA;
158 j_coord_offsetB = DIM*jnrB;
159 j_coord_offsetC = DIM*jnrC;
160 j_coord_offsetD = DIM*jnrD;
162 /* load j atom coordinates */
163 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
164 x+j_coord_offsetC,x+j_coord_offsetD,
167 /* Calculate displacement vector */
168 dx00 = _mm_sub_ps(ix0,jx0);
169 dy00 = _mm_sub_ps(iy0,jy0);
170 dz00 = _mm_sub_ps(iz0,jz0);
172 /* Calculate squared distance and things based on it */
173 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
175 rinvsq00 = gmx_mm_inv_ps(rsq00);
177 /* Load parameters for j particles */
178 vdwjidx0A = 2*vdwtype[jnrA+0];
179 vdwjidx0B = 2*vdwtype[jnrB+0];
180 vdwjidx0C = 2*vdwtype[jnrC+0];
181 vdwjidx0D = 2*vdwtype[jnrD+0];
183 /**************************
184 * CALCULATE INTERACTIONS *
185 **************************/
187 if (gmx_mm_any_lt(rsq00,rcutoff2))
190 /* Compute parameters for interactions between i and j atoms */
191 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
192 vdwparam+vdwioffset0+vdwjidx0B,
193 vdwparam+vdwioffset0+vdwjidx0C,
194 vdwparam+vdwioffset0+vdwjidx0D,
197 /* LENNARD-JONES DISPERSION/REPULSION */
199 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
200 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
201 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
202 vvdw = _mm_msub_ps(_mm_nmacc_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
203 _mm_mul_ps( _mm_nmacc_ps(c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
204 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
206 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
208 /* Update potential sum for this i atom from the interaction with this j atom. */
209 vvdw = _mm_and_ps(vvdw,cutoff_mask);
210 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
214 fscal = _mm_and_ps(fscal,cutoff_mask);
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));
232 /* Inner loop uses 44 flops */
238 /* Get j neighbor index, and coordinate index */
239 jnrlistA = jjnr[jidx];
240 jnrlistB = jjnr[jidx+1];
241 jnrlistC = jjnr[jidx+2];
242 jnrlistD = jjnr[jidx+3];
243 /* Sign of each element will be negative for non-real atoms.
244 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
245 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
247 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
248 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
249 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
250 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
251 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
252 j_coord_offsetA = DIM*jnrA;
253 j_coord_offsetB = DIM*jnrB;
254 j_coord_offsetC = DIM*jnrC;
255 j_coord_offsetD = DIM*jnrD;
257 /* load j atom coordinates */
258 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
259 x+j_coord_offsetC,x+j_coord_offsetD,
262 /* Calculate displacement vector */
263 dx00 = _mm_sub_ps(ix0,jx0);
264 dy00 = _mm_sub_ps(iy0,jy0);
265 dz00 = _mm_sub_ps(iz0,jz0);
267 /* Calculate squared distance and things based on it */
268 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
270 rinvsq00 = gmx_mm_inv_ps(rsq00);
272 /* Load parameters for j particles */
273 vdwjidx0A = 2*vdwtype[jnrA+0];
274 vdwjidx0B = 2*vdwtype[jnrB+0];
275 vdwjidx0C = 2*vdwtype[jnrC+0];
276 vdwjidx0D = 2*vdwtype[jnrD+0];
278 /**************************
279 * CALCULATE INTERACTIONS *
280 **************************/
282 if (gmx_mm_any_lt(rsq00,rcutoff2))
285 /* Compute parameters for interactions between i and j atoms */
286 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
287 vdwparam+vdwioffset0+vdwjidx0B,
288 vdwparam+vdwioffset0+vdwjidx0C,
289 vdwparam+vdwioffset0+vdwjidx0D,
292 /* LENNARD-JONES DISPERSION/REPULSION */
294 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
295 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
296 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
297 vvdw = _mm_msub_ps(_mm_nmacc_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
298 _mm_mul_ps( _mm_nmacc_ps(c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
299 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
301 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
303 /* Update potential sum for this i atom from the interaction with this j atom. */
304 vvdw = _mm_and_ps(vvdw,cutoff_mask);
305 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
306 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
310 fscal = _mm_and_ps(fscal,cutoff_mask);
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));
330 /* Inner loop uses 44 flops */
333 /* End of innermost loop */
335 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
336 f+i_coord_offset,fshift+i_shift_offset);
339 /* Update potential energies */
340 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
342 /* Increment number of inner iterations */
343 inneriter += j_index_end - j_index_start;
345 /* Outer loop uses 7 flops */
348 /* Increment number of outer iterations */
351 /* Update outer/inner flops */
353 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*7 + inneriter*44);
356 * Gromacs nonbonded kernel: nb_kernel_ElecNone_VdwLJSh_GeomP1P1_F_avx_128_fma_single
357 * Electrostatics interaction: None
358 * VdW interaction: LennardJones
359 * Geometry: Particle-Particle
360 * Calculate force/pot: Force
363 nb_kernel_ElecNone_VdwLJSh_GeomP1P1_F_avx_128_fma_single
364 (t_nblist * gmx_restrict nlist,
365 rvec * gmx_restrict xx,
366 rvec * gmx_restrict ff,
367 t_forcerec * gmx_restrict fr,
368 t_mdatoms * gmx_restrict mdatoms,
369 nb_kernel_data_t * gmx_restrict kernel_data,
370 t_nrnb * gmx_restrict nrnb)
372 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
373 * just 0 for non-waters.
374 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
375 * jnr indices corresponding to data put in the four positions in the SIMD register.
377 int i_shift_offset,i_coord_offset,outeriter,inneriter;
378 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
379 int jnrA,jnrB,jnrC,jnrD;
380 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
381 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
382 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
384 real *shiftvec,*fshift,*x,*f;
385 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
387 __m128 fscal,rcutoff,rcutoff2,jidxall;
389 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
390 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
391 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
392 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
394 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
397 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
398 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
399 __m128 dummy_mask,cutoff_mask;
400 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
401 __m128 one = _mm_set1_ps(1.0);
402 __m128 two = _mm_set1_ps(2.0);
408 jindex = nlist->jindex;
410 shiftidx = nlist->shift;
412 shiftvec = fr->shift_vec[0];
413 fshift = fr->fshift[0];
414 nvdwtype = fr->ntype;
416 vdwtype = mdatoms->typeA;
418 rcutoff_scalar = fr->rvdw;
419 rcutoff = _mm_set1_ps(rcutoff_scalar);
420 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
422 sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
423 rvdw = _mm_set1_ps(fr->rvdw);
425 /* Avoid stupid compiler warnings */
426 jnrA = jnrB = jnrC = jnrD = 0;
435 for(iidx=0;iidx<4*DIM;iidx++)
440 /* Start outer loop over neighborlists */
441 for(iidx=0; iidx<nri; iidx++)
443 /* Load shift vector for this list */
444 i_shift_offset = DIM*shiftidx[iidx];
446 /* Load limits for loop over neighbors */
447 j_index_start = jindex[iidx];
448 j_index_end = jindex[iidx+1];
450 /* Get outer coordinate index */
452 i_coord_offset = DIM*inr;
454 /* Load i particle coords and add shift vector */
455 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
457 fix0 = _mm_setzero_ps();
458 fiy0 = _mm_setzero_ps();
459 fiz0 = _mm_setzero_ps();
461 /* Load parameters for i particles */
462 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
464 /* Start inner kernel loop */
465 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
468 /* Get j neighbor index, and coordinate index */
473 j_coord_offsetA = DIM*jnrA;
474 j_coord_offsetB = DIM*jnrB;
475 j_coord_offsetC = DIM*jnrC;
476 j_coord_offsetD = DIM*jnrD;
478 /* load j atom coordinates */
479 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
480 x+j_coord_offsetC,x+j_coord_offsetD,
483 /* Calculate displacement vector */
484 dx00 = _mm_sub_ps(ix0,jx0);
485 dy00 = _mm_sub_ps(iy0,jy0);
486 dz00 = _mm_sub_ps(iz0,jz0);
488 /* Calculate squared distance and things based on it */
489 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
491 rinvsq00 = gmx_mm_inv_ps(rsq00);
493 /* Load parameters for j particles */
494 vdwjidx0A = 2*vdwtype[jnrA+0];
495 vdwjidx0B = 2*vdwtype[jnrB+0];
496 vdwjidx0C = 2*vdwtype[jnrC+0];
497 vdwjidx0D = 2*vdwtype[jnrD+0];
499 /**************************
500 * CALCULATE INTERACTIONS *
501 **************************/
503 if (gmx_mm_any_lt(rsq00,rcutoff2))
506 /* Compute parameters for interactions between i and j atoms */
507 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
508 vdwparam+vdwioffset0+vdwjidx0B,
509 vdwparam+vdwioffset0+vdwjidx0C,
510 vdwparam+vdwioffset0+vdwjidx0D,
513 /* LENNARD-JONES DISPERSION/REPULSION */
515 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
516 fvdw = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
518 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
522 fscal = _mm_and_ps(fscal,cutoff_mask);
524 /* Update vectorial force */
525 fix0 = _mm_macc_ps(dx00,fscal,fix0);
526 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
527 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
529 fjptrA = f+j_coord_offsetA;
530 fjptrB = f+j_coord_offsetB;
531 fjptrC = f+j_coord_offsetC;
532 fjptrD = f+j_coord_offsetD;
533 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
534 _mm_mul_ps(dx00,fscal),
535 _mm_mul_ps(dy00,fscal),
536 _mm_mul_ps(dz00,fscal));
540 /* Inner loop uses 33 flops */
546 /* Get j neighbor index, and coordinate index */
547 jnrlistA = jjnr[jidx];
548 jnrlistB = jjnr[jidx+1];
549 jnrlistC = jjnr[jidx+2];
550 jnrlistD = jjnr[jidx+3];
551 /* Sign of each element will be negative for non-real atoms.
552 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
553 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
555 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
556 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
557 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
558 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
559 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
560 j_coord_offsetA = DIM*jnrA;
561 j_coord_offsetB = DIM*jnrB;
562 j_coord_offsetC = DIM*jnrC;
563 j_coord_offsetD = DIM*jnrD;
565 /* load j atom coordinates */
566 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
567 x+j_coord_offsetC,x+j_coord_offsetD,
570 /* Calculate displacement vector */
571 dx00 = _mm_sub_ps(ix0,jx0);
572 dy00 = _mm_sub_ps(iy0,jy0);
573 dz00 = _mm_sub_ps(iz0,jz0);
575 /* Calculate squared distance and things based on it */
576 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
578 rinvsq00 = gmx_mm_inv_ps(rsq00);
580 /* Load parameters for j particles */
581 vdwjidx0A = 2*vdwtype[jnrA+0];
582 vdwjidx0B = 2*vdwtype[jnrB+0];
583 vdwjidx0C = 2*vdwtype[jnrC+0];
584 vdwjidx0D = 2*vdwtype[jnrD+0];
586 /**************************
587 * CALCULATE INTERACTIONS *
588 **************************/
590 if (gmx_mm_any_lt(rsq00,rcutoff2))
593 /* Compute parameters for interactions between i and j atoms */
594 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
595 vdwparam+vdwioffset0+vdwjidx0B,
596 vdwparam+vdwioffset0+vdwjidx0C,
597 vdwparam+vdwioffset0+vdwjidx0D,
600 /* LENNARD-JONES DISPERSION/REPULSION */
602 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
603 fvdw = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
605 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
609 fscal = _mm_and_ps(fscal,cutoff_mask);
611 fscal = _mm_andnot_ps(dummy_mask,fscal);
613 /* Update vectorial force */
614 fix0 = _mm_macc_ps(dx00,fscal,fix0);
615 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
616 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
618 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
619 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
620 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
621 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
622 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
623 _mm_mul_ps(dx00,fscal),
624 _mm_mul_ps(dy00,fscal),
625 _mm_mul_ps(dz00,fscal));
629 /* Inner loop uses 33 flops */
632 /* End of innermost loop */
634 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
635 f+i_coord_offset,fshift+i_shift_offset);
637 /* Increment number of inner iterations */
638 inneriter += j_index_end - j_index_start;
640 /* Outer loop uses 6 flops */
643 /* Increment number of outer iterations */
646 /* Update outer/inner flops */
648 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*6 + inneriter*33);