2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
5 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
6 * and including many others, as listed in the AUTHORS file in the
7 * top-level source directory and at http://www.gromacs.org.
9 * GROMACS is free software; you can redistribute it and/or
10 * modify it under the terms of the GNU Lesser General Public License
11 * as published by the Free Software Foundation; either version 2.1
12 * of the License, or (at your option) any later version.
14 * GROMACS is distributed in the hope that it will be useful,
15 * but WITHOUT ANY WARRANTY; without even the implied warranty of
16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
17 * Lesser General Public License for more details.
19 * You should have received a copy of the GNU Lesser General Public
20 * License along with GROMACS; if not, see
21 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
22 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
24 * If you want to redistribute modifications to GROMACS, please
25 * consider that scientific software is very special. Version
26 * control is crucial - bugs must be traceable. We will be happy to
27 * consider code for inclusion in the official distribution, but
28 * derived work must not be called official GROMACS. Details are found
29 * in the README & COPYING files - if they are missing, get the
30 * official version at http://www.gromacs.org.
32 * To help us fund GROMACS development, we humbly ask that you cite
33 * the research papers on the package. Check out http://www.gromacs.org.
36 * Note: this file was generated by the GROMACS avx_128_fma_single kernel generator.
42 #include "../nb_kernel.h"
43 #include "types/simple.h"
44 #include "gromacs/math/vec.h"
47 #include "gromacs/simd/math_x86_avx_128_fma_single.h"
48 #include "kernelutil_x86_avx_128_fma_single.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwCSTab_GeomP1P1_VF_avx_128_fma_single
52 * Electrostatics interaction: ReactionField
53 * VdW interaction: CubicSplineTable
54 * Geometry: Particle-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecRFCut_VdwCSTab_GeomP1P1_VF_avx_128_fma_single
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
74 int jnrA,jnrB,jnrC,jnrD;
75 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
76 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
77 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
79 real *shiftvec,*fshift,*x,*f;
80 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
82 __m128 fscal,rcutoff,rcutoff2,jidxall;
84 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
85 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
86 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
87 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
88 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
91 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
94 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
95 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
97 __m128i ifour = _mm_set1_epi32(4);
98 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
100 __m128 dummy_mask,cutoff_mask;
101 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
102 __m128 one = _mm_set1_ps(1.0);
103 __m128 two = _mm_set1_ps(2.0);
109 jindex = nlist->jindex;
111 shiftidx = nlist->shift;
113 shiftvec = fr->shift_vec[0];
114 fshift = fr->fshift[0];
115 facel = _mm_set1_ps(fr->epsfac);
116 charge = mdatoms->chargeA;
117 krf = _mm_set1_ps(fr->ic->k_rf);
118 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
119 crf = _mm_set1_ps(fr->ic->c_rf);
120 nvdwtype = fr->ntype;
122 vdwtype = mdatoms->typeA;
124 vftab = kernel_data->table_vdw->data;
125 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
127 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
128 rcutoff_scalar = fr->rcoulomb;
129 rcutoff = _mm_set1_ps(rcutoff_scalar);
130 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
132 /* Avoid stupid compiler warnings */
133 jnrA = jnrB = jnrC = jnrD = 0;
142 for(iidx=0;iidx<4*DIM;iidx++)
147 /* Start outer loop over neighborlists */
148 for(iidx=0; iidx<nri; iidx++)
150 /* Load shift vector for this list */
151 i_shift_offset = DIM*shiftidx[iidx];
153 /* Load limits for loop over neighbors */
154 j_index_start = jindex[iidx];
155 j_index_end = jindex[iidx+1];
157 /* Get outer coordinate index */
159 i_coord_offset = DIM*inr;
161 /* Load i particle coords and add shift vector */
162 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
164 fix0 = _mm_setzero_ps();
165 fiy0 = _mm_setzero_ps();
166 fiz0 = _mm_setzero_ps();
168 /* Load parameters for i particles */
169 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
170 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
172 /* Reset potential sums */
173 velecsum = _mm_setzero_ps();
174 vvdwsum = _mm_setzero_ps();
176 /* Start inner kernel loop */
177 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
180 /* Get j neighbor index, and coordinate index */
185 j_coord_offsetA = DIM*jnrA;
186 j_coord_offsetB = DIM*jnrB;
187 j_coord_offsetC = DIM*jnrC;
188 j_coord_offsetD = DIM*jnrD;
190 /* load j atom coordinates */
191 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
192 x+j_coord_offsetC,x+j_coord_offsetD,
195 /* Calculate displacement vector */
196 dx00 = _mm_sub_ps(ix0,jx0);
197 dy00 = _mm_sub_ps(iy0,jy0);
198 dz00 = _mm_sub_ps(iz0,jz0);
200 /* Calculate squared distance and things based on it */
201 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
203 rinv00 = gmx_mm_invsqrt_ps(rsq00);
205 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
207 /* Load parameters for j particles */
208 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
209 charge+jnrC+0,charge+jnrD+0);
210 vdwjidx0A = 2*vdwtype[jnrA+0];
211 vdwjidx0B = 2*vdwtype[jnrB+0];
212 vdwjidx0C = 2*vdwtype[jnrC+0];
213 vdwjidx0D = 2*vdwtype[jnrD+0];
215 /**************************
216 * CALCULATE INTERACTIONS *
217 **************************/
219 if (gmx_mm_any_lt(rsq00,rcutoff2))
222 r00 = _mm_mul_ps(rsq00,rinv00);
224 /* Compute parameters for interactions between i and j atoms */
225 qq00 = _mm_mul_ps(iq0,jq0);
226 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
227 vdwparam+vdwioffset0+vdwjidx0B,
228 vdwparam+vdwioffset0+vdwjidx0C,
229 vdwparam+vdwioffset0+vdwjidx0D,
232 /* Calculate table index by multiplying r with table scale and truncate to integer */
233 rt = _mm_mul_ps(r00,vftabscale);
234 vfitab = _mm_cvttps_epi32(rt);
236 vfeps = _mm_frcz_ps(rt);
238 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
240 twovfeps = _mm_add_ps(vfeps,vfeps);
241 vfitab = _mm_slli_epi32(vfitab,3);
243 /* REACTION-FIELD ELECTROSTATICS */
244 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_macc_ps(krf,rsq00,rinv00),crf));
245 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
247 /* CUBIC SPLINE TABLE DISPERSION */
248 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
249 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
250 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
251 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
252 _MM_TRANSPOSE4_PS(Y,F,G,H);
253 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
254 VV = _mm_macc_ps(vfeps,Fp,Y);
255 vvdw6 = _mm_mul_ps(c6_00,VV);
256 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
257 fvdw6 = _mm_mul_ps(c6_00,FF);
259 /* CUBIC SPLINE TABLE REPULSION */
260 vfitab = _mm_add_epi32(vfitab,ifour);
261 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
262 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
263 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
264 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
265 _MM_TRANSPOSE4_PS(Y,F,G,H);
266 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
267 VV = _mm_macc_ps(vfeps,Fp,Y);
268 vvdw12 = _mm_mul_ps(c12_00,VV);
269 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
270 fvdw12 = _mm_mul_ps(c12_00,FF);
271 vvdw = _mm_add_ps(vvdw12,vvdw6);
272 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
274 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
276 /* Update potential sum for this i atom from the interaction with this j atom. */
277 velec = _mm_and_ps(velec,cutoff_mask);
278 velecsum = _mm_add_ps(velecsum,velec);
279 vvdw = _mm_and_ps(vvdw,cutoff_mask);
280 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
282 fscal = _mm_add_ps(felec,fvdw);
284 fscal = _mm_and_ps(fscal,cutoff_mask);
286 /* Update vectorial force */
287 fix0 = _mm_macc_ps(dx00,fscal,fix0);
288 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
289 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
291 fjptrA = f+j_coord_offsetA;
292 fjptrB = f+j_coord_offsetB;
293 fjptrC = f+j_coord_offsetC;
294 fjptrD = f+j_coord_offsetD;
295 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
296 _mm_mul_ps(dx00,fscal),
297 _mm_mul_ps(dy00,fscal),
298 _mm_mul_ps(dz00,fscal));
302 /* Inner loop uses 75 flops */
308 /* Get j neighbor index, and coordinate index */
309 jnrlistA = jjnr[jidx];
310 jnrlistB = jjnr[jidx+1];
311 jnrlistC = jjnr[jidx+2];
312 jnrlistD = jjnr[jidx+3];
313 /* Sign of each element will be negative for non-real atoms.
314 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
315 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
317 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
318 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
319 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
320 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
321 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
322 j_coord_offsetA = DIM*jnrA;
323 j_coord_offsetB = DIM*jnrB;
324 j_coord_offsetC = DIM*jnrC;
325 j_coord_offsetD = DIM*jnrD;
327 /* load j atom coordinates */
328 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
329 x+j_coord_offsetC,x+j_coord_offsetD,
332 /* Calculate displacement vector */
333 dx00 = _mm_sub_ps(ix0,jx0);
334 dy00 = _mm_sub_ps(iy0,jy0);
335 dz00 = _mm_sub_ps(iz0,jz0);
337 /* Calculate squared distance and things based on it */
338 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
340 rinv00 = gmx_mm_invsqrt_ps(rsq00);
342 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
344 /* Load parameters for j particles */
345 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
346 charge+jnrC+0,charge+jnrD+0);
347 vdwjidx0A = 2*vdwtype[jnrA+0];
348 vdwjidx0B = 2*vdwtype[jnrB+0];
349 vdwjidx0C = 2*vdwtype[jnrC+0];
350 vdwjidx0D = 2*vdwtype[jnrD+0];
352 /**************************
353 * CALCULATE INTERACTIONS *
354 **************************/
356 if (gmx_mm_any_lt(rsq00,rcutoff2))
359 r00 = _mm_mul_ps(rsq00,rinv00);
360 r00 = _mm_andnot_ps(dummy_mask,r00);
362 /* Compute parameters for interactions between i and j atoms */
363 qq00 = _mm_mul_ps(iq0,jq0);
364 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
365 vdwparam+vdwioffset0+vdwjidx0B,
366 vdwparam+vdwioffset0+vdwjidx0C,
367 vdwparam+vdwioffset0+vdwjidx0D,
370 /* Calculate table index by multiplying r with table scale and truncate to integer */
371 rt = _mm_mul_ps(r00,vftabscale);
372 vfitab = _mm_cvttps_epi32(rt);
374 vfeps = _mm_frcz_ps(rt);
376 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
378 twovfeps = _mm_add_ps(vfeps,vfeps);
379 vfitab = _mm_slli_epi32(vfitab,3);
381 /* REACTION-FIELD ELECTROSTATICS */
382 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_macc_ps(krf,rsq00,rinv00),crf));
383 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
385 /* CUBIC SPLINE TABLE DISPERSION */
386 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
387 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
388 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
389 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
390 _MM_TRANSPOSE4_PS(Y,F,G,H);
391 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
392 VV = _mm_macc_ps(vfeps,Fp,Y);
393 vvdw6 = _mm_mul_ps(c6_00,VV);
394 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
395 fvdw6 = _mm_mul_ps(c6_00,FF);
397 /* CUBIC SPLINE TABLE REPULSION */
398 vfitab = _mm_add_epi32(vfitab,ifour);
399 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
400 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
401 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
402 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
403 _MM_TRANSPOSE4_PS(Y,F,G,H);
404 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
405 VV = _mm_macc_ps(vfeps,Fp,Y);
406 vvdw12 = _mm_mul_ps(c12_00,VV);
407 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
408 fvdw12 = _mm_mul_ps(c12_00,FF);
409 vvdw = _mm_add_ps(vvdw12,vvdw6);
410 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
412 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
414 /* Update potential sum for this i atom from the interaction with this j atom. */
415 velec = _mm_and_ps(velec,cutoff_mask);
416 velec = _mm_andnot_ps(dummy_mask,velec);
417 velecsum = _mm_add_ps(velecsum,velec);
418 vvdw = _mm_and_ps(vvdw,cutoff_mask);
419 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
420 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
422 fscal = _mm_add_ps(felec,fvdw);
424 fscal = _mm_and_ps(fscal,cutoff_mask);
426 fscal = _mm_andnot_ps(dummy_mask,fscal);
428 /* Update vectorial force */
429 fix0 = _mm_macc_ps(dx00,fscal,fix0);
430 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
431 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
433 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
434 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
435 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
436 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
437 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
438 _mm_mul_ps(dx00,fscal),
439 _mm_mul_ps(dy00,fscal),
440 _mm_mul_ps(dz00,fscal));
444 /* Inner loop uses 76 flops */
447 /* End of innermost loop */
449 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
450 f+i_coord_offset,fshift+i_shift_offset);
453 /* Update potential energies */
454 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
455 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
457 /* Increment number of inner iterations */
458 inneriter += j_index_end - j_index_start;
460 /* Outer loop uses 9 flops */
463 /* Increment number of outer iterations */
466 /* Update outer/inner flops */
468 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*76);
471 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwCSTab_GeomP1P1_F_avx_128_fma_single
472 * Electrostatics interaction: ReactionField
473 * VdW interaction: CubicSplineTable
474 * Geometry: Particle-Particle
475 * Calculate force/pot: Force
478 nb_kernel_ElecRFCut_VdwCSTab_GeomP1P1_F_avx_128_fma_single
479 (t_nblist * gmx_restrict nlist,
480 rvec * gmx_restrict xx,
481 rvec * gmx_restrict ff,
482 t_forcerec * gmx_restrict fr,
483 t_mdatoms * gmx_restrict mdatoms,
484 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
485 t_nrnb * gmx_restrict nrnb)
487 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
488 * just 0 for non-waters.
489 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
490 * jnr indices corresponding to data put in the four positions in the SIMD register.
492 int i_shift_offset,i_coord_offset,outeriter,inneriter;
493 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
494 int jnrA,jnrB,jnrC,jnrD;
495 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
496 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
497 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
499 real *shiftvec,*fshift,*x,*f;
500 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
502 __m128 fscal,rcutoff,rcutoff2,jidxall;
504 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
505 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
506 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
507 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
508 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
511 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
514 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
515 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
517 __m128i ifour = _mm_set1_epi32(4);
518 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
520 __m128 dummy_mask,cutoff_mask;
521 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
522 __m128 one = _mm_set1_ps(1.0);
523 __m128 two = _mm_set1_ps(2.0);
529 jindex = nlist->jindex;
531 shiftidx = nlist->shift;
533 shiftvec = fr->shift_vec[0];
534 fshift = fr->fshift[0];
535 facel = _mm_set1_ps(fr->epsfac);
536 charge = mdatoms->chargeA;
537 krf = _mm_set1_ps(fr->ic->k_rf);
538 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
539 crf = _mm_set1_ps(fr->ic->c_rf);
540 nvdwtype = fr->ntype;
542 vdwtype = mdatoms->typeA;
544 vftab = kernel_data->table_vdw->data;
545 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
547 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
548 rcutoff_scalar = fr->rcoulomb;
549 rcutoff = _mm_set1_ps(rcutoff_scalar);
550 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
552 /* Avoid stupid compiler warnings */
553 jnrA = jnrB = jnrC = jnrD = 0;
562 for(iidx=0;iidx<4*DIM;iidx++)
567 /* Start outer loop over neighborlists */
568 for(iidx=0; iidx<nri; iidx++)
570 /* Load shift vector for this list */
571 i_shift_offset = DIM*shiftidx[iidx];
573 /* Load limits for loop over neighbors */
574 j_index_start = jindex[iidx];
575 j_index_end = jindex[iidx+1];
577 /* Get outer coordinate index */
579 i_coord_offset = DIM*inr;
581 /* Load i particle coords and add shift vector */
582 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
584 fix0 = _mm_setzero_ps();
585 fiy0 = _mm_setzero_ps();
586 fiz0 = _mm_setzero_ps();
588 /* Load parameters for i particles */
589 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
590 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
592 /* Start inner kernel loop */
593 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
596 /* Get j neighbor index, and coordinate index */
601 j_coord_offsetA = DIM*jnrA;
602 j_coord_offsetB = DIM*jnrB;
603 j_coord_offsetC = DIM*jnrC;
604 j_coord_offsetD = DIM*jnrD;
606 /* load j atom coordinates */
607 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
608 x+j_coord_offsetC,x+j_coord_offsetD,
611 /* Calculate displacement vector */
612 dx00 = _mm_sub_ps(ix0,jx0);
613 dy00 = _mm_sub_ps(iy0,jy0);
614 dz00 = _mm_sub_ps(iz0,jz0);
616 /* Calculate squared distance and things based on it */
617 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
619 rinv00 = gmx_mm_invsqrt_ps(rsq00);
621 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
623 /* Load parameters for j particles */
624 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
625 charge+jnrC+0,charge+jnrD+0);
626 vdwjidx0A = 2*vdwtype[jnrA+0];
627 vdwjidx0B = 2*vdwtype[jnrB+0];
628 vdwjidx0C = 2*vdwtype[jnrC+0];
629 vdwjidx0D = 2*vdwtype[jnrD+0];
631 /**************************
632 * CALCULATE INTERACTIONS *
633 **************************/
635 if (gmx_mm_any_lt(rsq00,rcutoff2))
638 r00 = _mm_mul_ps(rsq00,rinv00);
640 /* Compute parameters for interactions between i and j atoms */
641 qq00 = _mm_mul_ps(iq0,jq0);
642 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
643 vdwparam+vdwioffset0+vdwjidx0B,
644 vdwparam+vdwioffset0+vdwjidx0C,
645 vdwparam+vdwioffset0+vdwjidx0D,
648 /* Calculate table index by multiplying r with table scale and truncate to integer */
649 rt = _mm_mul_ps(r00,vftabscale);
650 vfitab = _mm_cvttps_epi32(rt);
652 vfeps = _mm_frcz_ps(rt);
654 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
656 twovfeps = _mm_add_ps(vfeps,vfeps);
657 vfitab = _mm_slli_epi32(vfitab,3);
659 /* REACTION-FIELD ELECTROSTATICS */
660 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
662 /* CUBIC SPLINE TABLE DISPERSION */
663 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
664 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
665 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
666 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
667 _MM_TRANSPOSE4_PS(Y,F,G,H);
668 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
669 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
670 fvdw6 = _mm_mul_ps(c6_00,FF);
672 /* CUBIC SPLINE TABLE REPULSION */
673 vfitab = _mm_add_epi32(vfitab,ifour);
674 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
675 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
676 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
677 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
678 _MM_TRANSPOSE4_PS(Y,F,G,H);
679 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
680 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
681 fvdw12 = _mm_mul_ps(c12_00,FF);
682 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
684 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
686 fscal = _mm_add_ps(felec,fvdw);
688 fscal = _mm_and_ps(fscal,cutoff_mask);
690 /* Update vectorial force */
691 fix0 = _mm_macc_ps(dx00,fscal,fix0);
692 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
693 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
695 fjptrA = f+j_coord_offsetA;
696 fjptrB = f+j_coord_offsetB;
697 fjptrC = f+j_coord_offsetC;
698 fjptrD = f+j_coord_offsetD;
699 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
700 _mm_mul_ps(dx00,fscal),
701 _mm_mul_ps(dy00,fscal),
702 _mm_mul_ps(dz00,fscal));
706 /* Inner loop uses 60 flops */
712 /* Get j neighbor index, and coordinate index */
713 jnrlistA = jjnr[jidx];
714 jnrlistB = jjnr[jidx+1];
715 jnrlistC = jjnr[jidx+2];
716 jnrlistD = jjnr[jidx+3];
717 /* Sign of each element will be negative for non-real atoms.
718 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
719 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
721 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
722 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
723 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
724 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
725 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
726 j_coord_offsetA = DIM*jnrA;
727 j_coord_offsetB = DIM*jnrB;
728 j_coord_offsetC = DIM*jnrC;
729 j_coord_offsetD = DIM*jnrD;
731 /* load j atom coordinates */
732 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
733 x+j_coord_offsetC,x+j_coord_offsetD,
736 /* Calculate displacement vector */
737 dx00 = _mm_sub_ps(ix0,jx0);
738 dy00 = _mm_sub_ps(iy0,jy0);
739 dz00 = _mm_sub_ps(iz0,jz0);
741 /* Calculate squared distance and things based on it */
742 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
744 rinv00 = gmx_mm_invsqrt_ps(rsq00);
746 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
748 /* Load parameters for j particles */
749 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
750 charge+jnrC+0,charge+jnrD+0);
751 vdwjidx0A = 2*vdwtype[jnrA+0];
752 vdwjidx0B = 2*vdwtype[jnrB+0];
753 vdwjidx0C = 2*vdwtype[jnrC+0];
754 vdwjidx0D = 2*vdwtype[jnrD+0];
756 /**************************
757 * CALCULATE INTERACTIONS *
758 **************************/
760 if (gmx_mm_any_lt(rsq00,rcutoff2))
763 r00 = _mm_mul_ps(rsq00,rinv00);
764 r00 = _mm_andnot_ps(dummy_mask,r00);
766 /* Compute parameters for interactions between i and j atoms */
767 qq00 = _mm_mul_ps(iq0,jq0);
768 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
769 vdwparam+vdwioffset0+vdwjidx0B,
770 vdwparam+vdwioffset0+vdwjidx0C,
771 vdwparam+vdwioffset0+vdwjidx0D,
774 /* Calculate table index by multiplying r with table scale and truncate to integer */
775 rt = _mm_mul_ps(r00,vftabscale);
776 vfitab = _mm_cvttps_epi32(rt);
778 vfeps = _mm_frcz_ps(rt);
780 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
782 twovfeps = _mm_add_ps(vfeps,vfeps);
783 vfitab = _mm_slli_epi32(vfitab,3);
785 /* REACTION-FIELD ELECTROSTATICS */
786 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
788 /* CUBIC SPLINE TABLE DISPERSION */
789 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
790 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
791 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
792 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
793 _MM_TRANSPOSE4_PS(Y,F,G,H);
794 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
795 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
796 fvdw6 = _mm_mul_ps(c6_00,FF);
798 /* CUBIC SPLINE TABLE REPULSION */
799 vfitab = _mm_add_epi32(vfitab,ifour);
800 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
801 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
802 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
803 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
804 _MM_TRANSPOSE4_PS(Y,F,G,H);
805 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
806 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
807 fvdw12 = _mm_mul_ps(c12_00,FF);
808 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
810 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
812 fscal = _mm_add_ps(felec,fvdw);
814 fscal = _mm_and_ps(fscal,cutoff_mask);
816 fscal = _mm_andnot_ps(dummy_mask,fscal);
818 /* Update vectorial force */
819 fix0 = _mm_macc_ps(dx00,fscal,fix0);
820 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
821 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
823 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
824 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
825 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
826 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
827 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
828 _mm_mul_ps(dx00,fscal),
829 _mm_mul_ps(dy00,fscal),
830 _mm_mul_ps(dz00,fscal));
834 /* Inner loop uses 61 flops */
837 /* End of innermost loop */
839 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
840 f+i_coord_offset,fshift+i_shift_offset);
842 /* Increment number of inner iterations */
843 inneriter += j_index_end - j_index_start;
845 /* Outer loop uses 7 flops */
848 /* Increment number of outer iterations */
851 /* Update outer/inner flops */
853 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*61);