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_ElecRF_VdwCSTab_GeomP1P1_VF_avx_128_fma_single
38 * Electrostatics interaction: ReactionField
39 * VdW interaction: CubicSplineTable
40 * Geometry: Particle-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecRF_VdwCSTab_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);
83 __m128i ifour = _mm_set1_epi32(4);
84 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
86 __m128 dummy_mask,cutoff_mask;
87 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
88 __m128 one = _mm_set1_ps(1.0);
89 __m128 two = _mm_set1_ps(2.0);
95 jindex = nlist->jindex;
97 shiftidx = nlist->shift;
99 shiftvec = fr->shift_vec[0];
100 fshift = fr->fshift[0];
101 facel = _mm_set1_ps(fr->epsfac);
102 charge = mdatoms->chargeA;
103 krf = _mm_set1_ps(fr->ic->k_rf);
104 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
105 crf = _mm_set1_ps(fr->ic->c_rf);
106 nvdwtype = fr->ntype;
108 vdwtype = mdatoms->typeA;
110 vftab = kernel_data->table_vdw->data;
111 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
113 /* Avoid stupid compiler warnings */
114 jnrA = jnrB = jnrC = jnrD = 0;
123 for(iidx=0;iidx<4*DIM;iidx++)
128 /* Start outer loop over neighborlists */
129 for(iidx=0; iidx<nri; iidx++)
131 /* Load shift vector for this list */
132 i_shift_offset = DIM*shiftidx[iidx];
134 /* Load limits for loop over neighbors */
135 j_index_start = jindex[iidx];
136 j_index_end = jindex[iidx+1];
138 /* Get outer coordinate index */
140 i_coord_offset = DIM*inr;
142 /* Load i particle coords and add shift vector */
143 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
145 fix0 = _mm_setzero_ps();
146 fiy0 = _mm_setzero_ps();
147 fiz0 = _mm_setzero_ps();
149 /* Load parameters for i particles */
150 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
151 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
153 /* Reset potential sums */
154 velecsum = _mm_setzero_ps();
155 vvdwsum = _mm_setzero_ps();
157 /* Start inner kernel loop */
158 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
161 /* Get j neighbor index, and coordinate index */
166 j_coord_offsetA = DIM*jnrA;
167 j_coord_offsetB = DIM*jnrB;
168 j_coord_offsetC = DIM*jnrC;
169 j_coord_offsetD = DIM*jnrD;
171 /* load j atom coordinates */
172 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
173 x+j_coord_offsetC,x+j_coord_offsetD,
176 /* Calculate displacement vector */
177 dx00 = _mm_sub_ps(ix0,jx0);
178 dy00 = _mm_sub_ps(iy0,jy0);
179 dz00 = _mm_sub_ps(iz0,jz0);
181 /* Calculate squared distance and things based on it */
182 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
184 rinv00 = gmx_mm_invsqrt_ps(rsq00);
186 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
188 /* Load parameters for j particles */
189 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
190 charge+jnrC+0,charge+jnrD+0);
191 vdwjidx0A = 2*vdwtype[jnrA+0];
192 vdwjidx0B = 2*vdwtype[jnrB+0];
193 vdwjidx0C = 2*vdwtype[jnrC+0];
194 vdwjidx0D = 2*vdwtype[jnrD+0];
196 /**************************
197 * CALCULATE INTERACTIONS *
198 **************************/
200 r00 = _mm_mul_ps(rsq00,rinv00);
202 /* Compute parameters for interactions between i and j atoms */
203 qq00 = _mm_mul_ps(iq0,jq0);
204 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
205 vdwparam+vdwioffset0+vdwjidx0B,
206 vdwparam+vdwioffset0+vdwjidx0C,
207 vdwparam+vdwioffset0+vdwjidx0D,
210 /* Calculate table index by multiplying r with table scale and truncate to integer */
211 rt = _mm_mul_ps(r00,vftabscale);
212 vfitab = _mm_cvttps_epi32(rt);
214 vfeps = _mm_frcz_ps(rt);
216 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
218 twovfeps = _mm_add_ps(vfeps,vfeps);
219 vfitab = _mm_slli_epi32(vfitab,3);
221 /* REACTION-FIELD ELECTROSTATICS */
222 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_macc_ps(krf,rsq00,rinv00),crf));
223 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
225 /* CUBIC SPLINE TABLE DISPERSION */
226 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
227 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
228 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
229 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
230 _MM_TRANSPOSE4_PS(Y,F,G,H);
231 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
232 VV = _mm_macc_ps(vfeps,Fp,Y);
233 vvdw6 = _mm_mul_ps(c6_00,VV);
234 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
235 fvdw6 = _mm_mul_ps(c6_00,FF);
237 /* CUBIC SPLINE TABLE REPULSION */
238 vfitab = _mm_add_epi32(vfitab,ifour);
239 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
240 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
241 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
242 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
243 _MM_TRANSPOSE4_PS(Y,F,G,H);
244 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
245 VV = _mm_macc_ps(vfeps,Fp,Y);
246 vvdw12 = _mm_mul_ps(c12_00,VV);
247 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
248 fvdw12 = _mm_mul_ps(c12_00,FF);
249 vvdw = _mm_add_ps(vvdw12,vvdw6);
250 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
252 /* Update potential sum for this i atom from the interaction with this j atom. */
253 velecsum = _mm_add_ps(velecsum,velec);
254 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
256 fscal = _mm_add_ps(felec,fvdw);
258 /* Update vectorial force */
259 fix0 = _mm_macc_ps(dx00,fscal,fix0);
260 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
261 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
263 fjptrA = f+j_coord_offsetA;
264 fjptrB = f+j_coord_offsetB;
265 fjptrC = f+j_coord_offsetC;
266 fjptrD = f+j_coord_offsetD;
267 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
268 _mm_mul_ps(dx00,fscal),
269 _mm_mul_ps(dy00,fscal),
270 _mm_mul_ps(dz00,fscal));
272 /* Inner loop uses 70 flops */
278 /* Get j neighbor index, and coordinate index */
279 jnrlistA = jjnr[jidx];
280 jnrlistB = jjnr[jidx+1];
281 jnrlistC = jjnr[jidx+2];
282 jnrlistD = jjnr[jidx+3];
283 /* Sign of each element will be negative for non-real atoms.
284 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
285 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
287 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
288 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
289 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
290 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
291 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
292 j_coord_offsetA = DIM*jnrA;
293 j_coord_offsetB = DIM*jnrB;
294 j_coord_offsetC = DIM*jnrC;
295 j_coord_offsetD = DIM*jnrD;
297 /* load j atom coordinates */
298 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
299 x+j_coord_offsetC,x+j_coord_offsetD,
302 /* Calculate displacement vector */
303 dx00 = _mm_sub_ps(ix0,jx0);
304 dy00 = _mm_sub_ps(iy0,jy0);
305 dz00 = _mm_sub_ps(iz0,jz0);
307 /* Calculate squared distance and things based on it */
308 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
310 rinv00 = gmx_mm_invsqrt_ps(rsq00);
312 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
314 /* Load parameters for j particles */
315 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
316 charge+jnrC+0,charge+jnrD+0);
317 vdwjidx0A = 2*vdwtype[jnrA+0];
318 vdwjidx0B = 2*vdwtype[jnrB+0];
319 vdwjidx0C = 2*vdwtype[jnrC+0];
320 vdwjidx0D = 2*vdwtype[jnrD+0];
322 /**************************
323 * CALCULATE INTERACTIONS *
324 **************************/
326 r00 = _mm_mul_ps(rsq00,rinv00);
327 r00 = _mm_andnot_ps(dummy_mask,r00);
329 /* Compute parameters for interactions between i and j atoms */
330 qq00 = _mm_mul_ps(iq0,jq0);
331 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
332 vdwparam+vdwioffset0+vdwjidx0B,
333 vdwparam+vdwioffset0+vdwjidx0C,
334 vdwparam+vdwioffset0+vdwjidx0D,
337 /* Calculate table index by multiplying r with table scale and truncate to integer */
338 rt = _mm_mul_ps(r00,vftabscale);
339 vfitab = _mm_cvttps_epi32(rt);
341 vfeps = _mm_frcz_ps(rt);
343 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
345 twovfeps = _mm_add_ps(vfeps,vfeps);
346 vfitab = _mm_slli_epi32(vfitab,3);
348 /* REACTION-FIELD ELECTROSTATICS */
349 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_macc_ps(krf,rsq00,rinv00),crf));
350 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
352 /* CUBIC SPLINE TABLE DISPERSION */
353 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
354 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
355 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
356 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
357 _MM_TRANSPOSE4_PS(Y,F,G,H);
358 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
359 VV = _mm_macc_ps(vfeps,Fp,Y);
360 vvdw6 = _mm_mul_ps(c6_00,VV);
361 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
362 fvdw6 = _mm_mul_ps(c6_00,FF);
364 /* CUBIC SPLINE TABLE REPULSION */
365 vfitab = _mm_add_epi32(vfitab,ifour);
366 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
367 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
368 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
369 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
370 _MM_TRANSPOSE4_PS(Y,F,G,H);
371 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
372 VV = _mm_macc_ps(vfeps,Fp,Y);
373 vvdw12 = _mm_mul_ps(c12_00,VV);
374 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
375 fvdw12 = _mm_mul_ps(c12_00,FF);
376 vvdw = _mm_add_ps(vvdw12,vvdw6);
377 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
379 /* Update potential sum for this i atom from the interaction with this j atom. */
380 velec = _mm_andnot_ps(dummy_mask,velec);
381 velecsum = _mm_add_ps(velecsum,velec);
382 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
383 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
385 fscal = _mm_add_ps(felec,fvdw);
387 fscal = _mm_andnot_ps(dummy_mask,fscal);
389 /* Update vectorial force */
390 fix0 = _mm_macc_ps(dx00,fscal,fix0);
391 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
392 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
394 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
395 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
396 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
397 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
398 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
399 _mm_mul_ps(dx00,fscal),
400 _mm_mul_ps(dy00,fscal),
401 _mm_mul_ps(dz00,fscal));
403 /* Inner loop uses 71 flops */
406 /* End of innermost loop */
408 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
409 f+i_coord_offset,fshift+i_shift_offset);
412 /* Update potential energies */
413 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
414 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
416 /* Increment number of inner iterations */
417 inneriter += j_index_end - j_index_start;
419 /* Outer loop uses 9 flops */
422 /* Increment number of outer iterations */
425 /* Update outer/inner flops */
427 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*71);
430 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwCSTab_GeomP1P1_F_avx_128_fma_single
431 * Electrostatics interaction: ReactionField
432 * VdW interaction: CubicSplineTable
433 * Geometry: Particle-Particle
434 * Calculate force/pot: Force
437 nb_kernel_ElecRF_VdwCSTab_GeomP1P1_F_avx_128_fma_single
438 (t_nblist * gmx_restrict nlist,
439 rvec * gmx_restrict xx,
440 rvec * gmx_restrict ff,
441 t_forcerec * gmx_restrict fr,
442 t_mdatoms * gmx_restrict mdatoms,
443 nb_kernel_data_t * gmx_restrict kernel_data,
444 t_nrnb * gmx_restrict nrnb)
446 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
447 * just 0 for non-waters.
448 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
449 * jnr indices corresponding to data put in the four positions in the SIMD register.
451 int i_shift_offset,i_coord_offset,outeriter,inneriter;
452 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
453 int jnrA,jnrB,jnrC,jnrD;
454 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
455 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
456 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
458 real *shiftvec,*fshift,*x,*f;
459 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
461 __m128 fscal,rcutoff,rcutoff2,jidxall;
463 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
464 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
465 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
466 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
467 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
470 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
473 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
474 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
476 __m128i ifour = _mm_set1_epi32(4);
477 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
479 __m128 dummy_mask,cutoff_mask;
480 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
481 __m128 one = _mm_set1_ps(1.0);
482 __m128 two = _mm_set1_ps(2.0);
488 jindex = nlist->jindex;
490 shiftidx = nlist->shift;
492 shiftvec = fr->shift_vec[0];
493 fshift = fr->fshift[0];
494 facel = _mm_set1_ps(fr->epsfac);
495 charge = mdatoms->chargeA;
496 krf = _mm_set1_ps(fr->ic->k_rf);
497 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
498 crf = _mm_set1_ps(fr->ic->c_rf);
499 nvdwtype = fr->ntype;
501 vdwtype = mdatoms->typeA;
503 vftab = kernel_data->table_vdw->data;
504 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
506 /* Avoid stupid compiler warnings */
507 jnrA = jnrB = jnrC = jnrD = 0;
516 for(iidx=0;iidx<4*DIM;iidx++)
521 /* Start outer loop over neighborlists */
522 for(iidx=0; iidx<nri; iidx++)
524 /* Load shift vector for this list */
525 i_shift_offset = DIM*shiftidx[iidx];
527 /* Load limits for loop over neighbors */
528 j_index_start = jindex[iidx];
529 j_index_end = jindex[iidx+1];
531 /* Get outer coordinate index */
533 i_coord_offset = DIM*inr;
535 /* Load i particle coords and add shift vector */
536 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
538 fix0 = _mm_setzero_ps();
539 fiy0 = _mm_setzero_ps();
540 fiz0 = _mm_setzero_ps();
542 /* Load parameters for i particles */
543 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
544 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
546 /* Start inner kernel loop */
547 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
550 /* Get j neighbor index, and coordinate index */
555 j_coord_offsetA = DIM*jnrA;
556 j_coord_offsetB = DIM*jnrB;
557 j_coord_offsetC = DIM*jnrC;
558 j_coord_offsetD = DIM*jnrD;
560 /* load j atom coordinates */
561 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
562 x+j_coord_offsetC,x+j_coord_offsetD,
565 /* Calculate displacement vector */
566 dx00 = _mm_sub_ps(ix0,jx0);
567 dy00 = _mm_sub_ps(iy0,jy0);
568 dz00 = _mm_sub_ps(iz0,jz0);
570 /* Calculate squared distance and things based on it */
571 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
573 rinv00 = gmx_mm_invsqrt_ps(rsq00);
575 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
577 /* Load parameters for j particles */
578 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
579 charge+jnrC+0,charge+jnrD+0);
580 vdwjidx0A = 2*vdwtype[jnrA+0];
581 vdwjidx0B = 2*vdwtype[jnrB+0];
582 vdwjidx0C = 2*vdwtype[jnrC+0];
583 vdwjidx0D = 2*vdwtype[jnrD+0];
585 /**************************
586 * CALCULATE INTERACTIONS *
587 **************************/
589 r00 = _mm_mul_ps(rsq00,rinv00);
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 /* Calculate table index by multiplying r with table scale and truncate to integer */
600 rt = _mm_mul_ps(r00,vftabscale);
601 vfitab = _mm_cvttps_epi32(rt);
603 vfeps = _mm_frcz_ps(rt);
605 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
607 twovfeps = _mm_add_ps(vfeps,vfeps);
608 vfitab = _mm_slli_epi32(vfitab,3);
610 /* REACTION-FIELD ELECTROSTATICS */
611 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
613 /* CUBIC SPLINE TABLE DISPERSION */
614 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
615 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
616 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
617 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
618 _MM_TRANSPOSE4_PS(Y,F,G,H);
619 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
620 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
621 fvdw6 = _mm_mul_ps(c6_00,FF);
623 /* CUBIC SPLINE TABLE REPULSION */
624 vfitab = _mm_add_epi32(vfitab,ifour);
625 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
626 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
627 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
628 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
629 _MM_TRANSPOSE4_PS(Y,F,G,H);
630 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
631 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
632 fvdw12 = _mm_mul_ps(c12_00,FF);
633 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
635 fscal = _mm_add_ps(felec,fvdw);
637 /* Update vectorial force */
638 fix0 = _mm_macc_ps(dx00,fscal,fix0);
639 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
640 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
642 fjptrA = f+j_coord_offsetA;
643 fjptrB = f+j_coord_offsetB;
644 fjptrC = f+j_coord_offsetC;
645 fjptrD = f+j_coord_offsetD;
646 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
647 _mm_mul_ps(dx00,fscal),
648 _mm_mul_ps(dy00,fscal),
649 _mm_mul_ps(dz00,fscal));
651 /* Inner loop uses 57 flops */
657 /* Get j neighbor index, and coordinate index */
658 jnrlistA = jjnr[jidx];
659 jnrlistB = jjnr[jidx+1];
660 jnrlistC = jjnr[jidx+2];
661 jnrlistD = jjnr[jidx+3];
662 /* Sign of each element will be negative for non-real atoms.
663 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
664 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
666 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
667 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
668 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
669 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
670 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
671 j_coord_offsetA = DIM*jnrA;
672 j_coord_offsetB = DIM*jnrB;
673 j_coord_offsetC = DIM*jnrC;
674 j_coord_offsetD = DIM*jnrD;
676 /* load j atom coordinates */
677 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
678 x+j_coord_offsetC,x+j_coord_offsetD,
681 /* Calculate displacement vector */
682 dx00 = _mm_sub_ps(ix0,jx0);
683 dy00 = _mm_sub_ps(iy0,jy0);
684 dz00 = _mm_sub_ps(iz0,jz0);
686 /* Calculate squared distance and things based on it */
687 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
689 rinv00 = gmx_mm_invsqrt_ps(rsq00);
691 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
693 /* Load parameters for j particles */
694 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
695 charge+jnrC+0,charge+jnrD+0);
696 vdwjidx0A = 2*vdwtype[jnrA+0];
697 vdwjidx0B = 2*vdwtype[jnrB+0];
698 vdwjidx0C = 2*vdwtype[jnrC+0];
699 vdwjidx0D = 2*vdwtype[jnrD+0];
701 /**************************
702 * CALCULATE INTERACTIONS *
703 **************************/
705 r00 = _mm_mul_ps(rsq00,rinv00);
706 r00 = _mm_andnot_ps(dummy_mask,r00);
708 /* Compute parameters for interactions between i and j atoms */
709 qq00 = _mm_mul_ps(iq0,jq0);
710 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
711 vdwparam+vdwioffset0+vdwjidx0B,
712 vdwparam+vdwioffset0+vdwjidx0C,
713 vdwparam+vdwioffset0+vdwjidx0D,
716 /* Calculate table index by multiplying r with table scale and truncate to integer */
717 rt = _mm_mul_ps(r00,vftabscale);
718 vfitab = _mm_cvttps_epi32(rt);
720 vfeps = _mm_frcz_ps(rt);
722 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
724 twovfeps = _mm_add_ps(vfeps,vfeps);
725 vfitab = _mm_slli_epi32(vfitab,3);
727 /* REACTION-FIELD ELECTROSTATICS */
728 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
730 /* CUBIC SPLINE TABLE DISPERSION */
731 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
732 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
733 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
734 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
735 _MM_TRANSPOSE4_PS(Y,F,G,H);
736 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
737 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
738 fvdw6 = _mm_mul_ps(c6_00,FF);
740 /* CUBIC SPLINE TABLE REPULSION */
741 vfitab = _mm_add_epi32(vfitab,ifour);
742 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
743 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
744 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
745 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
746 _MM_TRANSPOSE4_PS(Y,F,G,H);
747 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
748 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
749 fvdw12 = _mm_mul_ps(c12_00,FF);
750 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
752 fscal = _mm_add_ps(felec,fvdw);
754 fscal = _mm_andnot_ps(dummy_mask,fscal);
756 /* Update vectorial force */
757 fix0 = _mm_macc_ps(dx00,fscal,fix0);
758 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
759 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
761 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
762 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
763 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
764 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
765 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
766 _mm_mul_ps(dx00,fscal),
767 _mm_mul_ps(dy00,fscal),
768 _mm_mul_ps(dz00,fscal));
770 /* Inner loop uses 58 flops */
773 /* End of innermost loop */
775 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
776 f+i_coord_offset,fshift+i_shift_offset);
778 /* Increment number of inner iterations */
779 inneriter += j_index_end - j_index_start;
781 /* Outer loop uses 7 flops */
784 /* Increment number of outer iterations */
787 /* Update outer/inner flops */
789 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*58);