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_ElecRFCut_VdwLJSh_GeomP1P1_VF_avx_128_fma_single
38 * Electrostatics interaction: ReactionField
39 * VdW interaction: LennardJones
40 * Geometry: Particle-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecRFCut_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;
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;
99 krf = _mm_set1_ps(fr->ic->k_rf);
100 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
101 crf = _mm_set1_ps(fr->ic->c_rf);
102 nvdwtype = fr->ntype;
104 vdwtype = mdatoms->typeA;
106 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
107 rcutoff_scalar = fr->rcoulomb;
108 rcutoff = _mm_set1_ps(rcutoff_scalar);
109 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
111 sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
112 rvdw = _mm_set1_ps(fr->rvdw);
114 /* Avoid stupid compiler warnings */
115 jnrA = jnrB = jnrC = jnrD = 0;
124 for(iidx=0;iidx<4*DIM;iidx++)
129 /* Start outer loop over neighborlists */
130 for(iidx=0; iidx<nri; iidx++)
132 /* Load shift vector for this list */
133 i_shift_offset = DIM*shiftidx[iidx];
135 /* Load limits for loop over neighbors */
136 j_index_start = jindex[iidx];
137 j_index_end = jindex[iidx+1];
139 /* Get outer coordinate index */
141 i_coord_offset = DIM*inr;
143 /* Load i particle coords and add shift vector */
144 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
146 fix0 = _mm_setzero_ps();
147 fiy0 = _mm_setzero_ps();
148 fiz0 = _mm_setzero_ps();
150 /* Load parameters for i particles */
151 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
152 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
154 /* Reset potential sums */
155 velecsum = _mm_setzero_ps();
156 vvdwsum = _mm_setzero_ps();
158 /* Start inner kernel loop */
159 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
162 /* Get j neighbor index, and coordinate index */
167 j_coord_offsetA = DIM*jnrA;
168 j_coord_offsetB = DIM*jnrB;
169 j_coord_offsetC = DIM*jnrC;
170 j_coord_offsetD = DIM*jnrD;
172 /* load j atom coordinates */
173 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
174 x+j_coord_offsetC,x+j_coord_offsetD,
177 /* Calculate displacement vector */
178 dx00 = _mm_sub_ps(ix0,jx0);
179 dy00 = _mm_sub_ps(iy0,jy0);
180 dz00 = _mm_sub_ps(iz0,jz0);
182 /* Calculate squared distance and things based on it */
183 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
185 rinv00 = gmx_mm_invsqrt_ps(rsq00);
187 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
189 /* Load parameters for j particles */
190 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
191 charge+jnrC+0,charge+jnrD+0);
192 vdwjidx0A = 2*vdwtype[jnrA+0];
193 vdwjidx0B = 2*vdwtype[jnrB+0];
194 vdwjidx0C = 2*vdwtype[jnrC+0];
195 vdwjidx0D = 2*vdwtype[jnrD+0];
197 /**************************
198 * CALCULATE INTERACTIONS *
199 **************************/
201 if (gmx_mm_any_lt(rsq00,rcutoff2))
204 /* Compute parameters for interactions between i and j atoms */
205 qq00 = _mm_mul_ps(iq0,jq0);
206 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
207 vdwparam+vdwioffset0+vdwjidx0B,
208 vdwparam+vdwioffset0+vdwjidx0C,
209 vdwparam+vdwioffset0+vdwjidx0D,
212 /* REACTION-FIELD ELECTROSTATICS */
213 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_macc_ps(krf,rsq00,rinv00),crf));
214 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
216 /* LENNARD-JONES DISPERSION/REPULSION */
218 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
219 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
220 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
221 vvdw = _mm_msub_ps(_mm_nmacc_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
222 _mm_mul_ps( _mm_nmacc_ps(c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
223 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
225 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
227 /* Update potential sum for this i atom from the interaction with this j atom. */
228 velec = _mm_and_ps(velec,cutoff_mask);
229 velecsum = _mm_add_ps(velecsum,velec);
230 vvdw = _mm_and_ps(vvdw,cutoff_mask);
231 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
233 fscal = _mm_add_ps(felec,fvdw);
235 fscal = _mm_and_ps(fscal,cutoff_mask);
237 /* Update vectorial force */
238 fix0 = _mm_macc_ps(dx00,fscal,fix0);
239 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
240 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
242 fjptrA = f+j_coord_offsetA;
243 fjptrB = f+j_coord_offsetB;
244 fjptrC = f+j_coord_offsetC;
245 fjptrD = f+j_coord_offsetD;
246 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
247 _mm_mul_ps(dx00,fscal),
248 _mm_mul_ps(dy00,fscal),
249 _mm_mul_ps(dz00,fscal));
253 /* Inner loop uses 57 flops */
259 /* Get j neighbor index, and coordinate index */
260 jnrlistA = jjnr[jidx];
261 jnrlistB = jjnr[jidx+1];
262 jnrlistC = jjnr[jidx+2];
263 jnrlistD = jjnr[jidx+3];
264 /* Sign of each element will be negative for non-real atoms.
265 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
266 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
268 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
269 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
270 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
271 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
272 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
273 j_coord_offsetA = DIM*jnrA;
274 j_coord_offsetB = DIM*jnrB;
275 j_coord_offsetC = DIM*jnrC;
276 j_coord_offsetD = DIM*jnrD;
278 /* load j atom coordinates */
279 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
280 x+j_coord_offsetC,x+j_coord_offsetD,
283 /* Calculate displacement vector */
284 dx00 = _mm_sub_ps(ix0,jx0);
285 dy00 = _mm_sub_ps(iy0,jy0);
286 dz00 = _mm_sub_ps(iz0,jz0);
288 /* Calculate squared distance and things based on it */
289 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
291 rinv00 = gmx_mm_invsqrt_ps(rsq00);
293 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
295 /* Load parameters for j particles */
296 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
297 charge+jnrC+0,charge+jnrD+0);
298 vdwjidx0A = 2*vdwtype[jnrA+0];
299 vdwjidx0B = 2*vdwtype[jnrB+0];
300 vdwjidx0C = 2*vdwtype[jnrC+0];
301 vdwjidx0D = 2*vdwtype[jnrD+0];
303 /**************************
304 * CALCULATE INTERACTIONS *
305 **************************/
307 if (gmx_mm_any_lt(rsq00,rcutoff2))
310 /* Compute parameters for interactions between i and j atoms */
311 qq00 = _mm_mul_ps(iq0,jq0);
312 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
313 vdwparam+vdwioffset0+vdwjidx0B,
314 vdwparam+vdwioffset0+vdwjidx0C,
315 vdwparam+vdwioffset0+vdwjidx0D,
318 /* REACTION-FIELD ELECTROSTATICS */
319 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_macc_ps(krf,rsq00,rinv00),crf));
320 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
322 /* LENNARD-JONES DISPERSION/REPULSION */
324 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
325 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
326 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
327 vvdw = _mm_msub_ps(_mm_nmacc_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
328 _mm_mul_ps( _mm_nmacc_ps(c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
329 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
331 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
333 /* Update potential sum for this i atom from the interaction with this j atom. */
334 velec = _mm_and_ps(velec,cutoff_mask);
335 velec = _mm_andnot_ps(dummy_mask,velec);
336 velecsum = _mm_add_ps(velecsum,velec);
337 vvdw = _mm_and_ps(vvdw,cutoff_mask);
338 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
339 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
341 fscal = _mm_add_ps(felec,fvdw);
343 fscal = _mm_and_ps(fscal,cutoff_mask);
345 fscal = _mm_andnot_ps(dummy_mask,fscal);
347 /* Update vectorial force */
348 fix0 = _mm_macc_ps(dx00,fscal,fix0);
349 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
350 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
352 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
353 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
354 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
355 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
356 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
357 _mm_mul_ps(dx00,fscal),
358 _mm_mul_ps(dy00,fscal),
359 _mm_mul_ps(dz00,fscal));
363 /* Inner loop uses 57 flops */
366 /* End of innermost loop */
368 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
369 f+i_coord_offset,fshift+i_shift_offset);
372 /* Update potential energies */
373 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
374 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
376 /* Increment number of inner iterations */
377 inneriter += j_index_end - j_index_start;
379 /* Outer loop uses 9 flops */
382 /* Increment number of outer iterations */
385 /* Update outer/inner flops */
387 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*57);
390 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_GeomP1P1_F_avx_128_fma_single
391 * Electrostatics interaction: ReactionField
392 * VdW interaction: LennardJones
393 * Geometry: Particle-Particle
394 * Calculate force/pot: Force
397 nb_kernel_ElecRFCut_VdwLJSh_GeomP1P1_F_avx_128_fma_single
398 (t_nblist * gmx_restrict nlist,
399 rvec * gmx_restrict xx,
400 rvec * gmx_restrict ff,
401 t_forcerec * gmx_restrict fr,
402 t_mdatoms * gmx_restrict mdatoms,
403 nb_kernel_data_t * gmx_restrict kernel_data,
404 t_nrnb * gmx_restrict nrnb)
406 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
407 * just 0 for non-waters.
408 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
409 * jnr indices corresponding to data put in the four positions in the SIMD register.
411 int i_shift_offset,i_coord_offset,outeriter,inneriter;
412 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
413 int jnrA,jnrB,jnrC,jnrD;
414 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
415 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
416 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
418 real *shiftvec,*fshift,*x,*f;
419 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
421 __m128 fscal,rcutoff,rcutoff2,jidxall;
423 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
424 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
425 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
426 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
427 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
430 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
433 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
434 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
435 __m128 dummy_mask,cutoff_mask;
436 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
437 __m128 one = _mm_set1_ps(1.0);
438 __m128 two = _mm_set1_ps(2.0);
444 jindex = nlist->jindex;
446 shiftidx = nlist->shift;
448 shiftvec = fr->shift_vec[0];
449 fshift = fr->fshift[0];
450 facel = _mm_set1_ps(fr->epsfac);
451 charge = mdatoms->chargeA;
452 krf = _mm_set1_ps(fr->ic->k_rf);
453 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
454 crf = _mm_set1_ps(fr->ic->c_rf);
455 nvdwtype = fr->ntype;
457 vdwtype = mdatoms->typeA;
459 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
460 rcutoff_scalar = fr->rcoulomb;
461 rcutoff = _mm_set1_ps(rcutoff_scalar);
462 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
464 sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
465 rvdw = _mm_set1_ps(fr->rvdw);
467 /* Avoid stupid compiler warnings */
468 jnrA = jnrB = jnrC = jnrD = 0;
477 for(iidx=0;iidx<4*DIM;iidx++)
482 /* Start outer loop over neighborlists */
483 for(iidx=0; iidx<nri; iidx++)
485 /* Load shift vector for this list */
486 i_shift_offset = DIM*shiftidx[iidx];
488 /* Load limits for loop over neighbors */
489 j_index_start = jindex[iidx];
490 j_index_end = jindex[iidx+1];
492 /* Get outer coordinate index */
494 i_coord_offset = DIM*inr;
496 /* Load i particle coords and add shift vector */
497 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
499 fix0 = _mm_setzero_ps();
500 fiy0 = _mm_setzero_ps();
501 fiz0 = _mm_setzero_ps();
503 /* Load parameters for i particles */
504 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
505 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
507 /* Start inner kernel loop */
508 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
511 /* Get j neighbor index, and coordinate index */
516 j_coord_offsetA = DIM*jnrA;
517 j_coord_offsetB = DIM*jnrB;
518 j_coord_offsetC = DIM*jnrC;
519 j_coord_offsetD = DIM*jnrD;
521 /* load j atom coordinates */
522 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
523 x+j_coord_offsetC,x+j_coord_offsetD,
526 /* Calculate displacement vector */
527 dx00 = _mm_sub_ps(ix0,jx0);
528 dy00 = _mm_sub_ps(iy0,jy0);
529 dz00 = _mm_sub_ps(iz0,jz0);
531 /* Calculate squared distance and things based on it */
532 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
534 rinv00 = gmx_mm_invsqrt_ps(rsq00);
536 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
538 /* Load parameters for j particles */
539 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
540 charge+jnrC+0,charge+jnrD+0);
541 vdwjidx0A = 2*vdwtype[jnrA+0];
542 vdwjidx0B = 2*vdwtype[jnrB+0];
543 vdwjidx0C = 2*vdwtype[jnrC+0];
544 vdwjidx0D = 2*vdwtype[jnrD+0];
546 /**************************
547 * CALCULATE INTERACTIONS *
548 **************************/
550 if (gmx_mm_any_lt(rsq00,rcutoff2))
553 /* Compute parameters for interactions between i and j atoms */
554 qq00 = _mm_mul_ps(iq0,jq0);
555 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
556 vdwparam+vdwioffset0+vdwjidx0B,
557 vdwparam+vdwioffset0+vdwjidx0C,
558 vdwparam+vdwioffset0+vdwjidx0D,
561 /* REACTION-FIELD ELECTROSTATICS */
562 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
564 /* LENNARD-JONES DISPERSION/REPULSION */
566 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
567 fvdw = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
569 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
571 fscal = _mm_add_ps(felec,fvdw);
573 fscal = _mm_and_ps(fscal,cutoff_mask);
575 /* Update vectorial force */
576 fix0 = _mm_macc_ps(dx00,fscal,fix0);
577 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
578 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
580 fjptrA = f+j_coord_offsetA;
581 fjptrB = f+j_coord_offsetB;
582 fjptrC = f+j_coord_offsetC;
583 fjptrD = f+j_coord_offsetD;
584 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
585 _mm_mul_ps(dx00,fscal),
586 _mm_mul_ps(dy00,fscal),
587 _mm_mul_ps(dz00,fscal));
591 /* Inner loop uses 40 flops */
597 /* Get j neighbor index, and coordinate index */
598 jnrlistA = jjnr[jidx];
599 jnrlistB = jjnr[jidx+1];
600 jnrlistC = jjnr[jidx+2];
601 jnrlistD = jjnr[jidx+3];
602 /* Sign of each element will be negative for non-real atoms.
603 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
604 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
606 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
607 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
608 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
609 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
610 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
611 j_coord_offsetA = DIM*jnrA;
612 j_coord_offsetB = DIM*jnrB;
613 j_coord_offsetC = DIM*jnrC;
614 j_coord_offsetD = DIM*jnrD;
616 /* load j atom coordinates */
617 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
618 x+j_coord_offsetC,x+j_coord_offsetD,
621 /* Calculate displacement vector */
622 dx00 = _mm_sub_ps(ix0,jx0);
623 dy00 = _mm_sub_ps(iy0,jy0);
624 dz00 = _mm_sub_ps(iz0,jz0);
626 /* Calculate squared distance and things based on it */
627 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
629 rinv00 = gmx_mm_invsqrt_ps(rsq00);
631 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
633 /* Load parameters for j particles */
634 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
635 charge+jnrC+0,charge+jnrD+0);
636 vdwjidx0A = 2*vdwtype[jnrA+0];
637 vdwjidx0B = 2*vdwtype[jnrB+0];
638 vdwjidx0C = 2*vdwtype[jnrC+0];
639 vdwjidx0D = 2*vdwtype[jnrD+0];
641 /**************************
642 * CALCULATE INTERACTIONS *
643 **************************/
645 if (gmx_mm_any_lt(rsq00,rcutoff2))
648 /* Compute parameters for interactions between i and j atoms */
649 qq00 = _mm_mul_ps(iq0,jq0);
650 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
651 vdwparam+vdwioffset0+vdwjidx0B,
652 vdwparam+vdwioffset0+vdwjidx0C,
653 vdwparam+vdwioffset0+vdwjidx0D,
656 /* REACTION-FIELD ELECTROSTATICS */
657 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
659 /* LENNARD-JONES DISPERSION/REPULSION */
661 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
662 fvdw = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
664 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
666 fscal = _mm_add_ps(felec,fvdw);
668 fscal = _mm_and_ps(fscal,cutoff_mask);
670 fscal = _mm_andnot_ps(dummy_mask,fscal);
672 /* Update vectorial force */
673 fix0 = _mm_macc_ps(dx00,fscal,fix0);
674 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
675 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
677 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
678 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
679 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
680 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
681 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
682 _mm_mul_ps(dx00,fscal),
683 _mm_mul_ps(dy00,fscal),
684 _mm_mul_ps(dz00,fscal));
688 /* Inner loop uses 40 flops */
691 /* End of innermost loop */
693 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
694 f+i_coord_offset,fshift+i_shift_offset);
696 /* Increment number of inner iterations */
697 inneriter += j_index_end - j_index_start;
699 /* Outer loop uses 7 flops */
702 /* Increment number of outer iterations */
705 /* Update outer/inner flops */
707 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*40);