2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 2012,2013, 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.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
49 #include "gromacs/simd/math_x86_avx_128_fma_single.h"
50 #include "kernelutil_x86_avx_128_fma_single.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwCSTab_GeomP1P1_VF_avx_128_fma_single
54 * Electrostatics interaction: ReactionField
55 * VdW interaction: CubicSplineTable
56 * Geometry: Particle-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecRF_VdwCSTab_GeomP1P1_VF_avx_128_fma_single
61 (t_nblist * gmx_restrict nlist,
62 rvec * gmx_restrict xx,
63 rvec * gmx_restrict ff,
64 t_forcerec * gmx_restrict fr,
65 t_mdatoms * gmx_restrict mdatoms,
66 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
67 t_nrnb * gmx_restrict nrnb)
69 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
70 * just 0 for non-waters.
71 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
72 * jnr indices corresponding to data put in the four positions in the SIMD register.
74 int i_shift_offset,i_coord_offset,outeriter,inneriter;
75 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
76 int jnrA,jnrB,jnrC,jnrD;
77 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
78 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
79 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
81 real *shiftvec,*fshift,*x,*f;
82 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
84 __m128 fscal,rcutoff,rcutoff2,jidxall;
86 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
87 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
88 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
89 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
90 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
93 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
96 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
97 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
99 __m128i ifour = _mm_set1_epi32(4);
100 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
102 __m128 dummy_mask,cutoff_mask;
103 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
104 __m128 one = _mm_set1_ps(1.0);
105 __m128 two = _mm_set1_ps(2.0);
111 jindex = nlist->jindex;
113 shiftidx = nlist->shift;
115 shiftvec = fr->shift_vec[0];
116 fshift = fr->fshift[0];
117 facel = _mm_set1_ps(fr->epsfac);
118 charge = mdatoms->chargeA;
119 krf = _mm_set1_ps(fr->ic->k_rf);
120 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
121 crf = _mm_set1_ps(fr->ic->c_rf);
122 nvdwtype = fr->ntype;
124 vdwtype = mdatoms->typeA;
126 vftab = kernel_data->table_vdw->data;
127 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
129 /* Avoid stupid compiler warnings */
130 jnrA = jnrB = jnrC = jnrD = 0;
139 for(iidx=0;iidx<4*DIM;iidx++)
144 /* Start outer loop over neighborlists */
145 for(iidx=0; iidx<nri; iidx++)
147 /* Load shift vector for this list */
148 i_shift_offset = DIM*shiftidx[iidx];
150 /* Load limits for loop over neighbors */
151 j_index_start = jindex[iidx];
152 j_index_end = jindex[iidx+1];
154 /* Get outer coordinate index */
156 i_coord_offset = DIM*inr;
158 /* Load i particle coords and add shift vector */
159 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
161 fix0 = _mm_setzero_ps();
162 fiy0 = _mm_setzero_ps();
163 fiz0 = _mm_setzero_ps();
165 /* Load parameters for i particles */
166 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
167 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
169 /* Reset potential sums */
170 velecsum = _mm_setzero_ps();
171 vvdwsum = _mm_setzero_ps();
173 /* Start inner kernel loop */
174 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
177 /* Get j neighbor index, and coordinate index */
182 j_coord_offsetA = DIM*jnrA;
183 j_coord_offsetB = DIM*jnrB;
184 j_coord_offsetC = DIM*jnrC;
185 j_coord_offsetD = DIM*jnrD;
187 /* load j atom coordinates */
188 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
189 x+j_coord_offsetC,x+j_coord_offsetD,
192 /* Calculate displacement vector */
193 dx00 = _mm_sub_ps(ix0,jx0);
194 dy00 = _mm_sub_ps(iy0,jy0);
195 dz00 = _mm_sub_ps(iz0,jz0);
197 /* Calculate squared distance and things based on it */
198 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
200 rinv00 = gmx_mm_invsqrt_ps(rsq00);
202 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
204 /* Load parameters for j particles */
205 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
206 charge+jnrC+0,charge+jnrD+0);
207 vdwjidx0A = 2*vdwtype[jnrA+0];
208 vdwjidx0B = 2*vdwtype[jnrB+0];
209 vdwjidx0C = 2*vdwtype[jnrC+0];
210 vdwjidx0D = 2*vdwtype[jnrD+0];
212 /**************************
213 * CALCULATE INTERACTIONS *
214 **************************/
216 r00 = _mm_mul_ps(rsq00,rinv00);
218 /* Compute parameters for interactions between i and j atoms */
219 qq00 = _mm_mul_ps(iq0,jq0);
220 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
221 vdwparam+vdwioffset0+vdwjidx0B,
222 vdwparam+vdwioffset0+vdwjidx0C,
223 vdwparam+vdwioffset0+vdwjidx0D,
226 /* Calculate table index by multiplying r with table scale and truncate to integer */
227 rt = _mm_mul_ps(r00,vftabscale);
228 vfitab = _mm_cvttps_epi32(rt);
230 vfeps = _mm_frcz_ps(rt);
232 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
234 twovfeps = _mm_add_ps(vfeps,vfeps);
235 vfitab = _mm_slli_epi32(vfitab,3);
237 /* REACTION-FIELD ELECTROSTATICS */
238 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_macc_ps(krf,rsq00,rinv00),crf));
239 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
241 /* CUBIC SPLINE TABLE DISPERSION */
242 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
243 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
244 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
245 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
246 _MM_TRANSPOSE4_PS(Y,F,G,H);
247 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
248 VV = _mm_macc_ps(vfeps,Fp,Y);
249 vvdw6 = _mm_mul_ps(c6_00,VV);
250 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
251 fvdw6 = _mm_mul_ps(c6_00,FF);
253 /* CUBIC SPLINE TABLE REPULSION */
254 vfitab = _mm_add_epi32(vfitab,ifour);
255 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
256 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
257 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
258 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
259 _MM_TRANSPOSE4_PS(Y,F,G,H);
260 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
261 VV = _mm_macc_ps(vfeps,Fp,Y);
262 vvdw12 = _mm_mul_ps(c12_00,VV);
263 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
264 fvdw12 = _mm_mul_ps(c12_00,FF);
265 vvdw = _mm_add_ps(vvdw12,vvdw6);
266 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
268 /* Update potential sum for this i atom from the interaction with this j atom. */
269 velecsum = _mm_add_ps(velecsum,velec);
270 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
272 fscal = _mm_add_ps(felec,fvdw);
274 /* Update vectorial force */
275 fix0 = _mm_macc_ps(dx00,fscal,fix0);
276 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
277 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
279 fjptrA = f+j_coord_offsetA;
280 fjptrB = f+j_coord_offsetB;
281 fjptrC = f+j_coord_offsetC;
282 fjptrD = f+j_coord_offsetD;
283 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
284 _mm_mul_ps(dx00,fscal),
285 _mm_mul_ps(dy00,fscal),
286 _mm_mul_ps(dz00,fscal));
288 /* Inner loop uses 70 flops */
294 /* Get j neighbor index, and coordinate index */
295 jnrlistA = jjnr[jidx];
296 jnrlistB = jjnr[jidx+1];
297 jnrlistC = jjnr[jidx+2];
298 jnrlistD = jjnr[jidx+3];
299 /* Sign of each element will be negative for non-real atoms.
300 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
301 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
303 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
304 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
305 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
306 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
307 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
308 j_coord_offsetA = DIM*jnrA;
309 j_coord_offsetB = DIM*jnrB;
310 j_coord_offsetC = DIM*jnrC;
311 j_coord_offsetD = DIM*jnrD;
313 /* load j atom coordinates */
314 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
315 x+j_coord_offsetC,x+j_coord_offsetD,
318 /* Calculate displacement vector */
319 dx00 = _mm_sub_ps(ix0,jx0);
320 dy00 = _mm_sub_ps(iy0,jy0);
321 dz00 = _mm_sub_ps(iz0,jz0);
323 /* Calculate squared distance and things based on it */
324 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
326 rinv00 = gmx_mm_invsqrt_ps(rsq00);
328 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
330 /* Load parameters for j particles */
331 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
332 charge+jnrC+0,charge+jnrD+0);
333 vdwjidx0A = 2*vdwtype[jnrA+0];
334 vdwjidx0B = 2*vdwtype[jnrB+0];
335 vdwjidx0C = 2*vdwtype[jnrC+0];
336 vdwjidx0D = 2*vdwtype[jnrD+0];
338 /**************************
339 * CALCULATE INTERACTIONS *
340 **************************/
342 r00 = _mm_mul_ps(rsq00,rinv00);
343 r00 = _mm_andnot_ps(dummy_mask,r00);
345 /* Compute parameters for interactions between i and j atoms */
346 qq00 = _mm_mul_ps(iq0,jq0);
347 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
348 vdwparam+vdwioffset0+vdwjidx0B,
349 vdwparam+vdwioffset0+vdwjidx0C,
350 vdwparam+vdwioffset0+vdwjidx0D,
353 /* Calculate table index by multiplying r with table scale and truncate to integer */
354 rt = _mm_mul_ps(r00,vftabscale);
355 vfitab = _mm_cvttps_epi32(rt);
357 vfeps = _mm_frcz_ps(rt);
359 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
361 twovfeps = _mm_add_ps(vfeps,vfeps);
362 vfitab = _mm_slli_epi32(vfitab,3);
364 /* REACTION-FIELD ELECTROSTATICS */
365 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_macc_ps(krf,rsq00,rinv00),crf));
366 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
368 /* CUBIC SPLINE TABLE DISPERSION */
369 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
370 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
371 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
372 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
373 _MM_TRANSPOSE4_PS(Y,F,G,H);
374 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
375 VV = _mm_macc_ps(vfeps,Fp,Y);
376 vvdw6 = _mm_mul_ps(c6_00,VV);
377 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
378 fvdw6 = _mm_mul_ps(c6_00,FF);
380 /* CUBIC SPLINE TABLE REPULSION */
381 vfitab = _mm_add_epi32(vfitab,ifour);
382 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
383 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
384 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
385 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
386 _MM_TRANSPOSE4_PS(Y,F,G,H);
387 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
388 VV = _mm_macc_ps(vfeps,Fp,Y);
389 vvdw12 = _mm_mul_ps(c12_00,VV);
390 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
391 fvdw12 = _mm_mul_ps(c12_00,FF);
392 vvdw = _mm_add_ps(vvdw12,vvdw6);
393 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
395 /* Update potential sum for this i atom from the interaction with this j atom. */
396 velec = _mm_andnot_ps(dummy_mask,velec);
397 velecsum = _mm_add_ps(velecsum,velec);
398 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
399 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
401 fscal = _mm_add_ps(felec,fvdw);
403 fscal = _mm_andnot_ps(dummy_mask,fscal);
405 /* Update vectorial force */
406 fix0 = _mm_macc_ps(dx00,fscal,fix0);
407 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
408 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
410 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
411 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
412 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
413 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
414 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
415 _mm_mul_ps(dx00,fscal),
416 _mm_mul_ps(dy00,fscal),
417 _mm_mul_ps(dz00,fscal));
419 /* Inner loop uses 71 flops */
422 /* End of innermost loop */
424 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
425 f+i_coord_offset,fshift+i_shift_offset);
428 /* Update potential energies */
429 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
430 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
432 /* Increment number of inner iterations */
433 inneriter += j_index_end - j_index_start;
435 /* Outer loop uses 9 flops */
438 /* Increment number of outer iterations */
441 /* Update outer/inner flops */
443 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*71);
446 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwCSTab_GeomP1P1_F_avx_128_fma_single
447 * Electrostatics interaction: ReactionField
448 * VdW interaction: CubicSplineTable
449 * Geometry: Particle-Particle
450 * Calculate force/pot: Force
453 nb_kernel_ElecRF_VdwCSTab_GeomP1P1_F_avx_128_fma_single
454 (t_nblist * gmx_restrict nlist,
455 rvec * gmx_restrict xx,
456 rvec * gmx_restrict ff,
457 t_forcerec * gmx_restrict fr,
458 t_mdatoms * gmx_restrict mdatoms,
459 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
460 t_nrnb * gmx_restrict nrnb)
462 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
463 * just 0 for non-waters.
464 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
465 * jnr indices corresponding to data put in the four positions in the SIMD register.
467 int i_shift_offset,i_coord_offset,outeriter,inneriter;
468 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
469 int jnrA,jnrB,jnrC,jnrD;
470 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
471 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
472 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
474 real *shiftvec,*fshift,*x,*f;
475 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
477 __m128 fscal,rcutoff,rcutoff2,jidxall;
479 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
480 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
481 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
482 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
483 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
486 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
489 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
490 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
492 __m128i ifour = _mm_set1_epi32(4);
493 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
495 __m128 dummy_mask,cutoff_mask;
496 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
497 __m128 one = _mm_set1_ps(1.0);
498 __m128 two = _mm_set1_ps(2.0);
504 jindex = nlist->jindex;
506 shiftidx = nlist->shift;
508 shiftvec = fr->shift_vec[0];
509 fshift = fr->fshift[0];
510 facel = _mm_set1_ps(fr->epsfac);
511 charge = mdatoms->chargeA;
512 krf = _mm_set1_ps(fr->ic->k_rf);
513 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
514 crf = _mm_set1_ps(fr->ic->c_rf);
515 nvdwtype = fr->ntype;
517 vdwtype = mdatoms->typeA;
519 vftab = kernel_data->table_vdw->data;
520 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
522 /* Avoid stupid compiler warnings */
523 jnrA = jnrB = jnrC = jnrD = 0;
532 for(iidx=0;iidx<4*DIM;iidx++)
537 /* Start outer loop over neighborlists */
538 for(iidx=0; iidx<nri; iidx++)
540 /* Load shift vector for this list */
541 i_shift_offset = DIM*shiftidx[iidx];
543 /* Load limits for loop over neighbors */
544 j_index_start = jindex[iidx];
545 j_index_end = jindex[iidx+1];
547 /* Get outer coordinate index */
549 i_coord_offset = DIM*inr;
551 /* Load i particle coords and add shift vector */
552 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
554 fix0 = _mm_setzero_ps();
555 fiy0 = _mm_setzero_ps();
556 fiz0 = _mm_setzero_ps();
558 /* Load parameters for i particles */
559 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
560 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
562 /* Start inner kernel loop */
563 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
566 /* Get j neighbor index, and coordinate index */
571 j_coord_offsetA = DIM*jnrA;
572 j_coord_offsetB = DIM*jnrB;
573 j_coord_offsetC = DIM*jnrC;
574 j_coord_offsetD = DIM*jnrD;
576 /* load j atom coordinates */
577 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
578 x+j_coord_offsetC,x+j_coord_offsetD,
581 /* Calculate displacement vector */
582 dx00 = _mm_sub_ps(ix0,jx0);
583 dy00 = _mm_sub_ps(iy0,jy0);
584 dz00 = _mm_sub_ps(iz0,jz0);
586 /* Calculate squared distance and things based on it */
587 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
589 rinv00 = gmx_mm_invsqrt_ps(rsq00);
591 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
593 /* Load parameters for j particles */
594 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
595 charge+jnrC+0,charge+jnrD+0);
596 vdwjidx0A = 2*vdwtype[jnrA+0];
597 vdwjidx0B = 2*vdwtype[jnrB+0];
598 vdwjidx0C = 2*vdwtype[jnrC+0];
599 vdwjidx0D = 2*vdwtype[jnrD+0];
601 /**************************
602 * CALCULATE INTERACTIONS *
603 **************************/
605 r00 = _mm_mul_ps(rsq00,rinv00);
607 /* Compute parameters for interactions between i and j atoms */
608 qq00 = _mm_mul_ps(iq0,jq0);
609 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
610 vdwparam+vdwioffset0+vdwjidx0B,
611 vdwparam+vdwioffset0+vdwjidx0C,
612 vdwparam+vdwioffset0+vdwjidx0D,
615 /* Calculate table index by multiplying r with table scale and truncate to integer */
616 rt = _mm_mul_ps(r00,vftabscale);
617 vfitab = _mm_cvttps_epi32(rt);
619 vfeps = _mm_frcz_ps(rt);
621 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
623 twovfeps = _mm_add_ps(vfeps,vfeps);
624 vfitab = _mm_slli_epi32(vfitab,3);
626 /* REACTION-FIELD ELECTROSTATICS */
627 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
629 /* CUBIC SPLINE TABLE DISPERSION */
630 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
631 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
632 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
633 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
634 _MM_TRANSPOSE4_PS(Y,F,G,H);
635 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
636 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
637 fvdw6 = _mm_mul_ps(c6_00,FF);
639 /* CUBIC SPLINE TABLE REPULSION */
640 vfitab = _mm_add_epi32(vfitab,ifour);
641 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
642 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
643 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
644 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
645 _MM_TRANSPOSE4_PS(Y,F,G,H);
646 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
647 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
648 fvdw12 = _mm_mul_ps(c12_00,FF);
649 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
651 fscal = _mm_add_ps(felec,fvdw);
653 /* Update vectorial force */
654 fix0 = _mm_macc_ps(dx00,fscal,fix0);
655 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
656 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
658 fjptrA = f+j_coord_offsetA;
659 fjptrB = f+j_coord_offsetB;
660 fjptrC = f+j_coord_offsetC;
661 fjptrD = f+j_coord_offsetD;
662 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
663 _mm_mul_ps(dx00,fscal),
664 _mm_mul_ps(dy00,fscal),
665 _mm_mul_ps(dz00,fscal));
667 /* Inner loop uses 57 flops */
673 /* Get j neighbor index, and coordinate index */
674 jnrlistA = jjnr[jidx];
675 jnrlistB = jjnr[jidx+1];
676 jnrlistC = jjnr[jidx+2];
677 jnrlistD = jjnr[jidx+3];
678 /* Sign of each element will be negative for non-real atoms.
679 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
680 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
682 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
683 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
684 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
685 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
686 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
687 j_coord_offsetA = DIM*jnrA;
688 j_coord_offsetB = DIM*jnrB;
689 j_coord_offsetC = DIM*jnrC;
690 j_coord_offsetD = DIM*jnrD;
692 /* load j atom coordinates */
693 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
694 x+j_coord_offsetC,x+j_coord_offsetD,
697 /* Calculate displacement vector */
698 dx00 = _mm_sub_ps(ix0,jx0);
699 dy00 = _mm_sub_ps(iy0,jy0);
700 dz00 = _mm_sub_ps(iz0,jz0);
702 /* Calculate squared distance and things based on it */
703 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
705 rinv00 = gmx_mm_invsqrt_ps(rsq00);
707 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
709 /* Load parameters for j particles */
710 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
711 charge+jnrC+0,charge+jnrD+0);
712 vdwjidx0A = 2*vdwtype[jnrA+0];
713 vdwjidx0B = 2*vdwtype[jnrB+0];
714 vdwjidx0C = 2*vdwtype[jnrC+0];
715 vdwjidx0D = 2*vdwtype[jnrD+0];
717 /**************************
718 * CALCULATE INTERACTIONS *
719 **************************/
721 r00 = _mm_mul_ps(rsq00,rinv00);
722 r00 = _mm_andnot_ps(dummy_mask,r00);
724 /* Compute parameters for interactions between i and j atoms */
725 qq00 = _mm_mul_ps(iq0,jq0);
726 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
727 vdwparam+vdwioffset0+vdwjidx0B,
728 vdwparam+vdwioffset0+vdwjidx0C,
729 vdwparam+vdwioffset0+vdwjidx0D,
732 /* Calculate table index by multiplying r with table scale and truncate to integer */
733 rt = _mm_mul_ps(r00,vftabscale);
734 vfitab = _mm_cvttps_epi32(rt);
736 vfeps = _mm_frcz_ps(rt);
738 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
740 twovfeps = _mm_add_ps(vfeps,vfeps);
741 vfitab = _mm_slli_epi32(vfitab,3);
743 /* REACTION-FIELD ELECTROSTATICS */
744 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
746 /* CUBIC SPLINE TABLE DISPERSION */
747 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
748 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
749 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
750 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
751 _MM_TRANSPOSE4_PS(Y,F,G,H);
752 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
753 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
754 fvdw6 = _mm_mul_ps(c6_00,FF);
756 /* CUBIC SPLINE TABLE REPULSION */
757 vfitab = _mm_add_epi32(vfitab,ifour);
758 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
759 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
760 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
761 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
762 _MM_TRANSPOSE4_PS(Y,F,G,H);
763 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
764 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
765 fvdw12 = _mm_mul_ps(c12_00,FF);
766 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
768 fscal = _mm_add_ps(felec,fvdw);
770 fscal = _mm_andnot_ps(dummy_mask,fscal);
772 /* Update vectorial force */
773 fix0 = _mm_macc_ps(dx00,fscal,fix0);
774 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
775 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
777 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
778 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
779 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
780 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
781 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
782 _mm_mul_ps(dx00,fscal),
783 _mm_mul_ps(dy00,fscal),
784 _mm_mul_ps(dz00,fscal));
786 /* Inner loop uses 58 flops */
789 /* End of innermost loop */
791 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
792 f+i_coord_offset,fshift+i_shift_offset);
794 /* Increment number of inner iterations */
795 inneriter += j_index_end - j_index_start;
797 /* Outer loop uses 7 flops */
800 /* Increment number of outer iterations */
803 /* Update outer/inner flops */
805 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*58);