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_VdwCSTab_GeomP1P1_VF_avx_128_fma_single
38 * Electrostatics interaction: Coulomb
39 * VdW interaction: CubicSplineTable
40 * Geometry: Particle-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecCoul_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 nvdwtype = fr->ntype;
105 vdwtype = mdatoms->typeA;
107 vftab = kernel_data->table_vdw->data;
108 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
110 /* Avoid stupid compiler warnings */
111 jnrA = jnrB = jnrC = jnrD = 0;
120 for(iidx=0;iidx<4*DIM;iidx++)
125 /* Start outer loop over neighborlists */
126 for(iidx=0; iidx<nri; iidx++)
128 /* Load shift vector for this list */
129 i_shift_offset = DIM*shiftidx[iidx];
131 /* Load limits for loop over neighbors */
132 j_index_start = jindex[iidx];
133 j_index_end = jindex[iidx+1];
135 /* Get outer coordinate index */
137 i_coord_offset = DIM*inr;
139 /* Load i particle coords and add shift vector */
140 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
142 fix0 = _mm_setzero_ps();
143 fiy0 = _mm_setzero_ps();
144 fiz0 = _mm_setzero_ps();
146 /* Load parameters for i particles */
147 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
148 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
150 /* Reset potential sums */
151 velecsum = _mm_setzero_ps();
152 vvdwsum = _mm_setzero_ps();
154 /* Start inner kernel loop */
155 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
158 /* Get j neighbor index, and coordinate index */
163 j_coord_offsetA = DIM*jnrA;
164 j_coord_offsetB = DIM*jnrB;
165 j_coord_offsetC = DIM*jnrC;
166 j_coord_offsetD = DIM*jnrD;
168 /* load j atom coordinates */
169 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
170 x+j_coord_offsetC,x+j_coord_offsetD,
173 /* Calculate displacement vector */
174 dx00 = _mm_sub_ps(ix0,jx0);
175 dy00 = _mm_sub_ps(iy0,jy0);
176 dz00 = _mm_sub_ps(iz0,jz0);
178 /* Calculate squared distance and things based on it */
179 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
181 rinv00 = gmx_mm_invsqrt_ps(rsq00);
183 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
185 /* Load parameters for j particles */
186 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
187 charge+jnrC+0,charge+jnrD+0);
188 vdwjidx0A = 2*vdwtype[jnrA+0];
189 vdwjidx0B = 2*vdwtype[jnrB+0];
190 vdwjidx0C = 2*vdwtype[jnrC+0];
191 vdwjidx0D = 2*vdwtype[jnrD+0];
193 /**************************
194 * CALCULATE INTERACTIONS *
195 **************************/
197 r00 = _mm_mul_ps(rsq00,rinv00);
199 /* Compute parameters for interactions between i and j atoms */
200 qq00 = _mm_mul_ps(iq0,jq0);
201 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
202 vdwparam+vdwioffset0+vdwjidx0B,
203 vdwparam+vdwioffset0+vdwjidx0C,
204 vdwparam+vdwioffset0+vdwjidx0D,
207 /* Calculate table index by multiplying r with table scale and truncate to integer */
208 rt = _mm_mul_ps(r00,vftabscale);
209 vfitab = _mm_cvttps_epi32(rt);
211 vfeps = _mm_frcz_ps(rt);
213 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
215 twovfeps = _mm_add_ps(vfeps,vfeps);
216 vfitab = _mm_slli_epi32(vfitab,3);
218 /* COULOMB ELECTROSTATICS */
219 velec = _mm_mul_ps(qq00,rinv00);
220 felec = _mm_mul_ps(velec,rinvsq00);
222 /* CUBIC SPLINE TABLE DISPERSION */
223 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
224 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
225 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
226 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
227 _MM_TRANSPOSE4_PS(Y,F,G,H);
228 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
229 VV = _mm_macc_ps(vfeps,Fp,Y);
230 vvdw6 = _mm_mul_ps(c6_00,VV);
231 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
232 fvdw6 = _mm_mul_ps(c6_00,FF);
234 /* CUBIC SPLINE TABLE REPULSION */
235 vfitab = _mm_add_epi32(vfitab,ifour);
236 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
237 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
238 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
239 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
240 _MM_TRANSPOSE4_PS(Y,F,G,H);
241 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
242 VV = _mm_macc_ps(vfeps,Fp,Y);
243 vvdw12 = _mm_mul_ps(c12_00,VV);
244 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
245 fvdw12 = _mm_mul_ps(c12_00,FF);
246 vvdw = _mm_add_ps(vvdw12,vvdw6);
247 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
249 /* Update potential sum for this i atom from the interaction with this j atom. */
250 velecsum = _mm_add_ps(velecsum,velec);
251 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
253 fscal = _mm_add_ps(felec,fvdw);
255 /* Update vectorial force */
256 fix0 = _mm_macc_ps(dx00,fscal,fix0);
257 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
258 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
260 fjptrA = f+j_coord_offsetA;
261 fjptrB = f+j_coord_offsetB;
262 fjptrC = f+j_coord_offsetC;
263 fjptrD = f+j_coord_offsetD;
264 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
265 _mm_mul_ps(dx00,fscal),
266 _mm_mul_ps(dy00,fscal),
267 _mm_mul_ps(dz00,fscal));
269 /* Inner loop uses 66 flops */
275 /* Get j neighbor index, and coordinate index */
276 jnrlistA = jjnr[jidx];
277 jnrlistB = jjnr[jidx+1];
278 jnrlistC = jjnr[jidx+2];
279 jnrlistD = jjnr[jidx+3];
280 /* Sign of each element will be negative for non-real atoms.
281 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
282 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
284 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
285 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
286 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
287 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
288 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
289 j_coord_offsetA = DIM*jnrA;
290 j_coord_offsetB = DIM*jnrB;
291 j_coord_offsetC = DIM*jnrC;
292 j_coord_offsetD = DIM*jnrD;
294 /* load j atom coordinates */
295 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
296 x+j_coord_offsetC,x+j_coord_offsetD,
299 /* Calculate displacement vector */
300 dx00 = _mm_sub_ps(ix0,jx0);
301 dy00 = _mm_sub_ps(iy0,jy0);
302 dz00 = _mm_sub_ps(iz0,jz0);
304 /* Calculate squared distance and things based on it */
305 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
307 rinv00 = gmx_mm_invsqrt_ps(rsq00);
309 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
311 /* Load parameters for j particles */
312 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
313 charge+jnrC+0,charge+jnrD+0);
314 vdwjidx0A = 2*vdwtype[jnrA+0];
315 vdwjidx0B = 2*vdwtype[jnrB+0];
316 vdwjidx0C = 2*vdwtype[jnrC+0];
317 vdwjidx0D = 2*vdwtype[jnrD+0];
319 /**************************
320 * CALCULATE INTERACTIONS *
321 **************************/
323 r00 = _mm_mul_ps(rsq00,rinv00);
324 r00 = _mm_andnot_ps(dummy_mask,r00);
326 /* Compute parameters for interactions between i and j atoms */
327 qq00 = _mm_mul_ps(iq0,jq0);
328 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
329 vdwparam+vdwioffset0+vdwjidx0B,
330 vdwparam+vdwioffset0+vdwjidx0C,
331 vdwparam+vdwioffset0+vdwjidx0D,
334 /* Calculate table index by multiplying r with table scale and truncate to integer */
335 rt = _mm_mul_ps(r00,vftabscale);
336 vfitab = _mm_cvttps_epi32(rt);
338 vfeps = _mm_frcz_ps(rt);
340 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
342 twovfeps = _mm_add_ps(vfeps,vfeps);
343 vfitab = _mm_slli_epi32(vfitab,3);
345 /* COULOMB ELECTROSTATICS */
346 velec = _mm_mul_ps(qq00,rinv00);
347 felec = _mm_mul_ps(velec,rinvsq00);
349 /* CUBIC SPLINE TABLE DISPERSION */
350 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
351 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
352 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
353 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
354 _MM_TRANSPOSE4_PS(Y,F,G,H);
355 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
356 VV = _mm_macc_ps(vfeps,Fp,Y);
357 vvdw6 = _mm_mul_ps(c6_00,VV);
358 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
359 fvdw6 = _mm_mul_ps(c6_00,FF);
361 /* CUBIC SPLINE TABLE REPULSION */
362 vfitab = _mm_add_epi32(vfitab,ifour);
363 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
364 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
365 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
366 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
367 _MM_TRANSPOSE4_PS(Y,F,G,H);
368 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
369 VV = _mm_macc_ps(vfeps,Fp,Y);
370 vvdw12 = _mm_mul_ps(c12_00,VV);
371 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
372 fvdw12 = _mm_mul_ps(c12_00,FF);
373 vvdw = _mm_add_ps(vvdw12,vvdw6);
374 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
376 /* Update potential sum for this i atom from the interaction with this j atom. */
377 velec = _mm_andnot_ps(dummy_mask,velec);
378 velecsum = _mm_add_ps(velecsum,velec);
379 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
380 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
382 fscal = _mm_add_ps(felec,fvdw);
384 fscal = _mm_andnot_ps(dummy_mask,fscal);
386 /* Update vectorial force */
387 fix0 = _mm_macc_ps(dx00,fscal,fix0);
388 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
389 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
391 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
392 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
393 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
394 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
395 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
396 _mm_mul_ps(dx00,fscal),
397 _mm_mul_ps(dy00,fscal),
398 _mm_mul_ps(dz00,fscal));
400 /* Inner loop uses 67 flops */
403 /* End of innermost loop */
405 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
406 f+i_coord_offset,fshift+i_shift_offset);
409 /* Update potential energies */
410 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
411 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
413 /* Increment number of inner iterations */
414 inneriter += j_index_end - j_index_start;
416 /* Outer loop uses 9 flops */
419 /* Increment number of outer iterations */
422 /* Update outer/inner flops */
424 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*67);
427 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwCSTab_GeomP1P1_F_avx_128_fma_single
428 * Electrostatics interaction: Coulomb
429 * VdW interaction: CubicSplineTable
430 * Geometry: Particle-Particle
431 * Calculate force/pot: Force
434 nb_kernel_ElecCoul_VdwCSTab_GeomP1P1_F_avx_128_fma_single
435 (t_nblist * gmx_restrict nlist,
436 rvec * gmx_restrict xx,
437 rvec * gmx_restrict ff,
438 t_forcerec * gmx_restrict fr,
439 t_mdatoms * gmx_restrict mdatoms,
440 nb_kernel_data_t * gmx_restrict kernel_data,
441 t_nrnb * gmx_restrict nrnb)
443 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
444 * just 0 for non-waters.
445 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
446 * jnr indices corresponding to data put in the four positions in the SIMD register.
448 int i_shift_offset,i_coord_offset,outeriter,inneriter;
449 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
450 int jnrA,jnrB,jnrC,jnrD;
451 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
452 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
453 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
455 real *shiftvec,*fshift,*x,*f;
456 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
458 __m128 fscal,rcutoff,rcutoff2,jidxall;
460 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
461 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
462 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
463 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
464 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
467 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
470 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
471 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
473 __m128i ifour = _mm_set1_epi32(4);
474 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
476 __m128 dummy_mask,cutoff_mask;
477 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
478 __m128 one = _mm_set1_ps(1.0);
479 __m128 two = _mm_set1_ps(2.0);
485 jindex = nlist->jindex;
487 shiftidx = nlist->shift;
489 shiftvec = fr->shift_vec[0];
490 fshift = fr->fshift[0];
491 facel = _mm_set1_ps(fr->epsfac);
492 charge = mdatoms->chargeA;
493 nvdwtype = fr->ntype;
495 vdwtype = mdatoms->typeA;
497 vftab = kernel_data->table_vdw->data;
498 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
500 /* Avoid stupid compiler warnings */
501 jnrA = jnrB = jnrC = jnrD = 0;
510 for(iidx=0;iidx<4*DIM;iidx++)
515 /* Start outer loop over neighborlists */
516 for(iidx=0; iidx<nri; iidx++)
518 /* Load shift vector for this list */
519 i_shift_offset = DIM*shiftidx[iidx];
521 /* Load limits for loop over neighbors */
522 j_index_start = jindex[iidx];
523 j_index_end = jindex[iidx+1];
525 /* Get outer coordinate index */
527 i_coord_offset = DIM*inr;
529 /* Load i particle coords and add shift vector */
530 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
532 fix0 = _mm_setzero_ps();
533 fiy0 = _mm_setzero_ps();
534 fiz0 = _mm_setzero_ps();
536 /* Load parameters for i particles */
537 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
538 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
540 /* Start inner kernel loop */
541 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
544 /* Get j neighbor index, and coordinate index */
549 j_coord_offsetA = DIM*jnrA;
550 j_coord_offsetB = DIM*jnrB;
551 j_coord_offsetC = DIM*jnrC;
552 j_coord_offsetD = DIM*jnrD;
554 /* load j atom coordinates */
555 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
556 x+j_coord_offsetC,x+j_coord_offsetD,
559 /* Calculate displacement vector */
560 dx00 = _mm_sub_ps(ix0,jx0);
561 dy00 = _mm_sub_ps(iy0,jy0);
562 dz00 = _mm_sub_ps(iz0,jz0);
564 /* Calculate squared distance and things based on it */
565 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
567 rinv00 = gmx_mm_invsqrt_ps(rsq00);
569 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
571 /* Load parameters for j particles */
572 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
573 charge+jnrC+0,charge+jnrD+0);
574 vdwjidx0A = 2*vdwtype[jnrA+0];
575 vdwjidx0B = 2*vdwtype[jnrB+0];
576 vdwjidx0C = 2*vdwtype[jnrC+0];
577 vdwjidx0D = 2*vdwtype[jnrD+0];
579 /**************************
580 * CALCULATE INTERACTIONS *
581 **************************/
583 r00 = _mm_mul_ps(rsq00,rinv00);
585 /* Compute parameters for interactions between i and j atoms */
586 qq00 = _mm_mul_ps(iq0,jq0);
587 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
588 vdwparam+vdwioffset0+vdwjidx0B,
589 vdwparam+vdwioffset0+vdwjidx0C,
590 vdwparam+vdwioffset0+vdwjidx0D,
593 /* Calculate table index by multiplying r with table scale and truncate to integer */
594 rt = _mm_mul_ps(r00,vftabscale);
595 vfitab = _mm_cvttps_epi32(rt);
597 vfeps = _mm_frcz_ps(rt);
599 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
601 twovfeps = _mm_add_ps(vfeps,vfeps);
602 vfitab = _mm_slli_epi32(vfitab,3);
604 /* COULOMB ELECTROSTATICS */
605 velec = _mm_mul_ps(qq00,rinv00);
606 felec = _mm_mul_ps(velec,rinvsq00);
608 /* CUBIC SPLINE TABLE DISPERSION */
609 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
610 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
611 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
612 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
613 _MM_TRANSPOSE4_PS(Y,F,G,H);
614 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
615 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
616 fvdw6 = _mm_mul_ps(c6_00,FF);
618 /* CUBIC SPLINE TABLE REPULSION */
619 vfitab = _mm_add_epi32(vfitab,ifour);
620 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
621 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
622 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
623 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
624 _MM_TRANSPOSE4_PS(Y,F,G,H);
625 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
626 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
627 fvdw12 = _mm_mul_ps(c12_00,FF);
628 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
630 fscal = _mm_add_ps(felec,fvdw);
632 /* Update vectorial force */
633 fix0 = _mm_macc_ps(dx00,fscal,fix0);
634 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
635 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
637 fjptrA = f+j_coord_offsetA;
638 fjptrB = f+j_coord_offsetB;
639 fjptrC = f+j_coord_offsetC;
640 fjptrD = f+j_coord_offsetD;
641 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
642 _mm_mul_ps(dx00,fscal),
643 _mm_mul_ps(dy00,fscal),
644 _mm_mul_ps(dz00,fscal));
646 /* Inner loop uses 57 flops */
652 /* Get j neighbor index, and coordinate index */
653 jnrlistA = jjnr[jidx];
654 jnrlistB = jjnr[jidx+1];
655 jnrlistC = jjnr[jidx+2];
656 jnrlistD = jjnr[jidx+3];
657 /* Sign of each element will be negative for non-real atoms.
658 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
659 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
661 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
662 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
663 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
664 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
665 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
666 j_coord_offsetA = DIM*jnrA;
667 j_coord_offsetB = DIM*jnrB;
668 j_coord_offsetC = DIM*jnrC;
669 j_coord_offsetD = DIM*jnrD;
671 /* load j atom coordinates */
672 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
673 x+j_coord_offsetC,x+j_coord_offsetD,
676 /* Calculate displacement vector */
677 dx00 = _mm_sub_ps(ix0,jx0);
678 dy00 = _mm_sub_ps(iy0,jy0);
679 dz00 = _mm_sub_ps(iz0,jz0);
681 /* Calculate squared distance and things based on it */
682 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
684 rinv00 = gmx_mm_invsqrt_ps(rsq00);
686 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
688 /* Load parameters for j particles */
689 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
690 charge+jnrC+0,charge+jnrD+0);
691 vdwjidx0A = 2*vdwtype[jnrA+0];
692 vdwjidx0B = 2*vdwtype[jnrB+0];
693 vdwjidx0C = 2*vdwtype[jnrC+0];
694 vdwjidx0D = 2*vdwtype[jnrD+0];
696 /**************************
697 * CALCULATE INTERACTIONS *
698 **************************/
700 r00 = _mm_mul_ps(rsq00,rinv00);
701 r00 = _mm_andnot_ps(dummy_mask,r00);
703 /* Compute parameters for interactions between i and j atoms */
704 qq00 = _mm_mul_ps(iq0,jq0);
705 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
706 vdwparam+vdwioffset0+vdwjidx0B,
707 vdwparam+vdwioffset0+vdwjidx0C,
708 vdwparam+vdwioffset0+vdwjidx0D,
711 /* Calculate table index by multiplying r with table scale and truncate to integer */
712 rt = _mm_mul_ps(r00,vftabscale);
713 vfitab = _mm_cvttps_epi32(rt);
715 vfeps = _mm_frcz_ps(rt);
717 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
719 twovfeps = _mm_add_ps(vfeps,vfeps);
720 vfitab = _mm_slli_epi32(vfitab,3);
722 /* COULOMB ELECTROSTATICS */
723 velec = _mm_mul_ps(qq00,rinv00);
724 felec = _mm_mul_ps(velec,rinvsq00);
726 /* CUBIC SPLINE TABLE DISPERSION */
727 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
728 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
729 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
730 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
731 _MM_TRANSPOSE4_PS(Y,F,G,H);
732 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
733 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
734 fvdw6 = _mm_mul_ps(c6_00,FF);
736 /* CUBIC SPLINE TABLE REPULSION */
737 vfitab = _mm_add_epi32(vfitab,ifour);
738 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
739 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
740 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
741 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
742 _MM_TRANSPOSE4_PS(Y,F,G,H);
743 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
744 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
745 fvdw12 = _mm_mul_ps(c12_00,FF);
746 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
748 fscal = _mm_add_ps(felec,fvdw);
750 fscal = _mm_andnot_ps(dummy_mask,fscal);
752 /* Update vectorial force */
753 fix0 = _mm_macc_ps(dx00,fscal,fix0);
754 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
755 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
757 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
758 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
759 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
760 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
761 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
762 _mm_mul_ps(dx00,fscal),
763 _mm_mul_ps(dy00,fscal),
764 _mm_mul_ps(dz00,fscal));
766 /* Inner loop uses 58 flops */
769 /* End of innermost loop */
771 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
772 f+i_coord_offset,fshift+i_shift_offset);
774 /* Increment number of inner iterations */
775 inneriter += j_index_end - j_index_start;
777 /* Outer loop uses 7 flops */
780 /* Increment number of outer iterations */
783 /* Update outer/inner flops */
785 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*58);