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.
44 #include "../nb_kernel.h"
45 #include "gromacs/legacyheaders/types/simple.h"
46 #include "gromacs/math/vec.h"
47 #include "gromacs/legacyheaders/nrnb.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_ElecCSTab_VdwLJ_GeomP1P1_VF_avx_128_fma_single
54 * Electrostatics interaction: CubicSplineTable
55 * VdW interaction: LennardJones
56 * Geometry: Particle-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecCSTab_VdwLJ_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 nvdwtype = fr->ntype;
121 vdwtype = mdatoms->typeA;
123 vftab = kernel_data->table_elec->data;
124 vftabscale = _mm_set1_ps(kernel_data->table_elec->scale);
126 /* Avoid stupid compiler warnings */
127 jnrA = jnrB = jnrC = jnrD = 0;
136 for(iidx=0;iidx<4*DIM;iidx++)
141 /* Start outer loop over neighborlists */
142 for(iidx=0; iidx<nri; iidx++)
144 /* Load shift vector for this list */
145 i_shift_offset = DIM*shiftidx[iidx];
147 /* Load limits for loop over neighbors */
148 j_index_start = jindex[iidx];
149 j_index_end = jindex[iidx+1];
151 /* Get outer coordinate index */
153 i_coord_offset = DIM*inr;
155 /* Load i particle coords and add shift vector */
156 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
158 fix0 = _mm_setzero_ps();
159 fiy0 = _mm_setzero_ps();
160 fiz0 = _mm_setzero_ps();
162 /* Load parameters for i particles */
163 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
164 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
166 /* Reset potential sums */
167 velecsum = _mm_setzero_ps();
168 vvdwsum = _mm_setzero_ps();
170 /* Start inner kernel loop */
171 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
174 /* Get j neighbor index, and coordinate index */
179 j_coord_offsetA = DIM*jnrA;
180 j_coord_offsetB = DIM*jnrB;
181 j_coord_offsetC = DIM*jnrC;
182 j_coord_offsetD = DIM*jnrD;
184 /* load j atom coordinates */
185 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
186 x+j_coord_offsetC,x+j_coord_offsetD,
189 /* Calculate displacement vector */
190 dx00 = _mm_sub_ps(ix0,jx0);
191 dy00 = _mm_sub_ps(iy0,jy0);
192 dz00 = _mm_sub_ps(iz0,jz0);
194 /* Calculate squared distance and things based on it */
195 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
197 rinv00 = gmx_mm_invsqrt_ps(rsq00);
199 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
201 /* Load parameters for j particles */
202 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
203 charge+jnrC+0,charge+jnrD+0);
204 vdwjidx0A = 2*vdwtype[jnrA+0];
205 vdwjidx0B = 2*vdwtype[jnrB+0];
206 vdwjidx0C = 2*vdwtype[jnrC+0];
207 vdwjidx0D = 2*vdwtype[jnrD+0];
209 /**************************
210 * CALCULATE INTERACTIONS *
211 **************************/
213 r00 = _mm_mul_ps(rsq00,rinv00);
215 /* Compute parameters for interactions between i and j atoms */
216 qq00 = _mm_mul_ps(iq0,jq0);
217 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
218 vdwparam+vdwioffset0+vdwjidx0B,
219 vdwparam+vdwioffset0+vdwjidx0C,
220 vdwparam+vdwioffset0+vdwjidx0D,
223 /* Calculate table index by multiplying r with table scale and truncate to integer */
224 rt = _mm_mul_ps(r00,vftabscale);
225 vfitab = _mm_cvttps_epi32(rt);
227 vfeps = _mm_frcz_ps(rt);
229 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
231 twovfeps = _mm_add_ps(vfeps,vfeps);
232 vfitab = _mm_slli_epi32(vfitab,2);
234 /* CUBIC SPLINE TABLE ELECTROSTATICS */
235 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
236 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
237 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
238 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
239 _MM_TRANSPOSE4_PS(Y,F,G,H);
240 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
241 VV = _mm_macc_ps(vfeps,Fp,Y);
242 velec = _mm_mul_ps(qq00,VV);
243 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
244 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
246 /* LENNARD-JONES DISPERSION/REPULSION */
248 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
249 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
250 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
251 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
252 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
254 /* Update potential sum for this i atom from the interaction with this j atom. */
255 velecsum = _mm_add_ps(velecsum,velec);
256 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
258 fscal = _mm_add_ps(felec,fvdw);
260 /* Update vectorial force */
261 fix0 = _mm_macc_ps(dx00,fscal,fix0);
262 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
263 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
265 fjptrA = f+j_coord_offsetA;
266 fjptrB = f+j_coord_offsetB;
267 fjptrC = f+j_coord_offsetC;
268 fjptrD = f+j_coord_offsetD;
269 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
270 _mm_mul_ps(dx00,fscal),
271 _mm_mul_ps(dy00,fscal),
272 _mm_mul_ps(dz00,fscal));
274 /* Inner loop uses 59 flops */
280 /* Get j neighbor index, and coordinate index */
281 jnrlistA = jjnr[jidx];
282 jnrlistB = jjnr[jidx+1];
283 jnrlistC = jjnr[jidx+2];
284 jnrlistD = jjnr[jidx+3];
285 /* Sign of each element will be negative for non-real atoms.
286 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
287 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
289 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
290 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
291 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
292 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
293 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
294 j_coord_offsetA = DIM*jnrA;
295 j_coord_offsetB = DIM*jnrB;
296 j_coord_offsetC = DIM*jnrC;
297 j_coord_offsetD = DIM*jnrD;
299 /* load j atom coordinates */
300 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
301 x+j_coord_offsetC,x+j_coord_offsetD,
304 /* Calculate displacement vector */
305 dx00 = _mm_sub_ps(ix0,jx0);
306 dy00 = _mm_sub_ps(iy0,jy0);
307 dz00 = _mm_sub_ps(iz0,jz0);
309 /* Calculate squared distance and things based on it */
310 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
312 rinv00 = gmx_mm_invsqrt_ps(rsq00);
314 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
316 /* Load parameters for j particles */
317 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
318 charge+jnrC+0,charge+jnrD+0);
319 vdwjidx0A = 2*vdwtype[jnrA+0];
320 vdwjidx0B = 2*vdwtype[jnrB+0];
321 vdwjidx0C = 2*vdwtype[jnrC+0];
322 vdwjidx0D = 2*vdwtype[jnrD+0];
324 /**************************
325 * CALCULATE INTERACTIONS *
326 **************************/
328 r00 = _mm_mul_ps(rsq00,rinv00);
329 r00 = _mm_andnot_ps(dummy_mask,r00);
331 /* Compute parameters for interactions between i and j atoms */
332 qq00 = _mm_mul_ps(iq0,jq0);
333 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
334 vdwparam+vdwioffset0+vdwjidx0B,
335 vdwparam+vdwioffset0+vdwjidx0C,
336 vdwparam+vdwioffset0+vdwjidx0D,
339 /* Calculate table index by multiplying r with table scale and truncate to integer */
340 rt = _mm_mul_ps(r00,vftabscale);
341 vfitab = _mm_cvttps_epi32(rt);
343 vfeps = _mm_frcz_ps(rt);
345 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
347 twovfeps = _mm_add_ps(vfeps,vfeps);
348 vfitab = _mm_slli_epi32(vfitab,2);
350 /* CUBIC SPLINE TABLE ELECTROSTATICS */
351 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
352 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
353 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
354 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
355 _MM_TRANSPOSE4_PS(Y,F,G,H);
356 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
357 VV = _mm_macc_ps(vfeps,Fp,Y);
358 velec = _mm_mul_ps(qq00,VV);
359 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
360 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
362 /* LENNARD-JONES DISPERSION/REPULSION */
364 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
365 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
366 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
367 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
368 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
370 /* Update potential sum for this i atom from the interaction with this j atom. */
371 velec = _mm_andnot_ps(dummy_mask,velec);
372 velecsum = _mm_add_ps(velecsum,velec);
373 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
374 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
376 fscal = _mm_add_ps(felec,fvdw);
378 fscal = _mm_andnot_ps(dummy_mask,fscal);
380 /* Update vectorial force */
381 fix0 = _mm_macc_ps(dx00,fscal,fix0);
382 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
383 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
385 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
386 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
387 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
388 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
389 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
390 _mm_mul_ps(dx00,fscal),
391 _mm_mul_ps(dy00,fscal),
392 _mm_mul_ps(dz00,fscal));
394 /* Inner loop uses 60 flops */
397 /* End of innermost loop */
399 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
400 f+i_coord_offset,fshift+i_shift_offset);
403 /* Update potential energies */
404 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
405 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
407 /* Increment number of inner iterations */
408 inneriter += j_index_end - j_index_start;
410 /* Outer loop uses 9 flops */
413 /* Increment number of outer iterations */
416 /* Update outer/inner flops */
418 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*60);
421 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwLJ_GeomP1P1_F_avx_128_fma_single
422 * Electrostatics interaction: CubicSplineTable
423 * VdW interaction: LennardJones
424 * Geometry: Particle-Particle
425 * Calculate force/pot: Force
428 nb_kernel_ElecCSTab_VdwLJ_GeomP1P1_F_avx_128_fma_single
429 (t_nblist * gmx_restrict nlist,
430 rvec * gmx_restrict xx,
431 rvec * gmx_restrict ff,
432 t_forcerec * gmx_restrict fr,
433 t_mdatoms * gmx_restrict mdatoms,
434 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
435 t_nrnb * gmx_restrict nrnb)
437 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
438 * just 0 for non-waters.
439 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
440 * jnr indices corresponding to data put in the four positions in the SIMD register.
442 int i_shift_offset,i_coord_offset,outeriter,inneriter;
443 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
444 int jnrA,jnrB,jnrC,jnrD;
445 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
446 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
447 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
449 real *shiftvec,*fshift,*x,*f;
450 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
452 __m128 fscal,rcutoff,rcutoff2,jidxall;
454 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
455 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
456 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
457 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
458 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
461 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
464 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
465 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
467 __m128i ifour = _mm_set1_epi32(4);
468 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
470 __m128 dummy_mask,cutoff_mask;
471 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
472 __m128 one = _mm_set1_ps(1.0);
473 __m128 two = _mm_set1_ps(2.0);
479 jindex = nlist->jindex;
481 shiftidx = nlist->shift;
483 shiftvec = fr->shift_vec[0];
484 fshift = fr->fshift[0];
485 facel = _mm_set1_ps(fr->epsfac);
486 charge = mdatoms->chargeA;
487 nvdwtype = fr->ntype;
489 vdwtype = mdatoms->typeA;
491 vftab = kernel_data->table_elec->data;
492 vftabscale = _mm_set1_ps(kernel_data->table_elec->scale);
494 /* Avoid stupid compiler warnings */
495 jnrA = jnrB = jnrC = jnrD = 0;
504 for(iidx=0;iidx<4*DIM;iidx++)
509 /* Start outer loop over neighborlists */
510 for(iidx=0; iidx<nri; iidx++)
512 /* Load shift vector for this list */
513 i_shift_offset = DIM*shiftidx[iidx];
515 /* Load limits for loop over neighbors */
516 j_index_start = jindex[iidx];
517 j_index_end = jindex[iidx+1];
519 /* Get outer coordinate index */
521 i_coord_offset = DIM*inr;
523 /* Load i particle coords and add shift vector */
524 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
526 fix0 = _mm_setzero_ps();
527 fiy0 = _mm_setzero_ps();
528 fiz0 = _mm_setzero_ps();
530 /* Load parameters for i particles */
531 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
532 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
534 /* Start inner kernel loop */
535 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
538 /* Get j neighbor index, and coordinate index */
543 j_coord_offsetA = DIM*jnrA;
544 j_coord_offsetB = DIM*jnrB;
545 j_coord_offsetC = DIM*jnrC;
546 j_coord_offsetD = DIM*jnrD;
548 /* load j atom coordinates */
549 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
550 x+j_coord_offsetC,x+j_coord_offsetD,
553 /* Calculate displacement vector */
554 dx00 = _mm_sub_ps(ix0,jx0);
555 dy00 = _mm_sub_ps(iy0,jy0);
556 dz00 = _mm_sub_ps(iz0,jz0);
558 /* Calculate squared distance and things based on it */
559 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
561 rinv00 = gmx_mm_invsqrt_ps(rsq00);
563 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
565 /* Load parameters for j particles */
566 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
567 charge+jnrC+0,charge+jnrD+0);
568 vdwjidx0A = 2*vdwtype[jnrA+0];
569 vdwjidx0B = 2*vdwtype[jnrB+0];
570 vdwjidx0C = 2*vdwtype[jnrC+0];
571 vdwjidx0D = 2*vdwtype[jnrD+0];
573 /**************************
574 * CALCULATE INTERACTIONS *
575 **************************/
577 r00 = _mm_mul_ps(rsq00,rinv00);
579 /* Compute parameters for interactions between i and j atoms */
580 qq00 = _mm_mul_ps(iq0,jq0);
581 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
582 vdwparam+vdwioffset0+vdwjidx0B,
583 vdwparam+vdwioffset0+vdwjidx0C,
584 vdwparam+vdwioffset0+vdwjidx0D,
587 /* Calculate table index by multiplying r with table scale and truncate to integer */
588 rt = _mm_mul_ps(r00,vftabscale);
589 vfitab = _mm_cvttps_epi32(rt);
591 vfeps = _mm_frcz_ps(rt);
593 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
595 twovfeps = _mm_add_ps(vfeps,vfeps);
596 vfitab = _mm_slli_epi32(vfitab,2);
598 /* CUBIC SPLINE TABLE ELECTROSTATICS */
599 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
600 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
601 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
602 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
603 _MM_TRANSPOSE4_PS(Y,F,G,H);
604 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
605 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
606 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
608 /* LENNARD-JONES DISPERSION/REPULSION */
610 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
611 fvdw = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
613 fscal = _mm_add_ps(felec,fvdw);
615 /* Update vectorial force */
616 fix0 = _mm_macc_ps(dx00,fscal,fix0);
617 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
618 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
620 fjptrA = f+j_coord_offsetA;
621 fjptrB = f+j_coord_offsetB;
622 fjptrC = f+j_coord_offsetC;
623 fjptrD = f+j_coord_offsetD;
624 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
625 _mm_mul_ps(dx00,fscal),
626 _mm_mul_ps(dy00,fscal),
627 _mm_mul_ps(dz00,fscal));
629 /* Inner loop uses 50 flops */
635 /* Get j neighbor index, and coordinate index */
636 jnrlistA = jjnr[jidx];
637 jnrlistB = jjnr[jidx+1];
638 jnrlistC = jjnr[jidx+2];
639 jnrlistD = jjnr[jidx+3];
640 /* Sign of each element will be negative for non-real atoms.
641 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
642 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
644 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
645 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
646 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
647 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
648 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
649 j_coord_offsetA = DIM*jnrA;
650 j_coord_offsetB = DIM*jnrB;
651 j_coord_offsetC = DIM*jnrC;
652 j_coord_offsetD = DIM*jnrD;
654 /* load j atom coordinates */
655 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
656 x+j_coord_offsetC,x+j_coord_offsetD,
659 /* Calculate displacement vector */
660 dx00 = _mm_sub_ps(ix0,jx0);
661 dy00 = _mm_sub_ps(iy0,jy0);
662 dz00 = _mm_sub_ps(iz0,jz0);
664 /* Calculate squared distance and things based on it */
665 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
667 rinv00 = gmx_mm_invsqrt_ps(rsq00);
669 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
671 /* Load parameters for j particles */
672 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
673 charge+jnrC+0,charge+jnrD+0);
674 vdwjidx0A = 2*vdwtype[jnrA+0];
675 vdwjidx0B = 2*vdwtype[jnrB+0];
676 vdwjidx0C = 2*vdwtype[jnrC+0];
677 vdwjidx0D = 2*vdwtype[jnrD+0];
679 /**************************
680 * CALCULATE INTERACTIONS *
681 **************************/
683 r00 = _mm_mul_ps(rsq00,rinv00);
684 r00 = _mm_andnot_ps(dummy_mask,r00);
686 /* Compute parameters for interactions between i and j atoms */
687 qq00 = _mm_mul_ps(iq0,jq0);
688 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
689 vdwparam+vdwioffset0+vdwjidx0B,
690 vdwparam+vdwioffset0+vdwjidx0C,
691 vdwparam+vdwioffset0+vdwjidx0D,
694 /* Calculate table index by multiplying r with table scale and truncate to integer */
695 rt = _mm_mul_ps(r00,vftabscale);
696 vfitab = _mm_cvttps_epi32(rt);
698 vfeps = _mm_frcz_ps(rt);
700 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
702 twovfeps = _mm_add_ps(vfeps,vfeps);
703 vfitab = _mm_slli_epi32(vfitab,2);
705 /* CUBIC SPLINE TABLE ELECTROSTATICS */
706 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
707 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
708 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
709 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
710 _MM_TRANSPOSE4_PS(Y,F,G,H);
711 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
712 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
713 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
715 /* LENNARD-JONES DISPERSION/REPULSION */
717 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
718 fvdw = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
720 fscal = _mm_add_ps(felec,fvdw);
722 fscal = _mm_andnot_ps(dummy_mask,fscal);
724 /* Update vectorial force */
725 fix0 = _mm_macc_ps(dx00,fscal,fix0);
726 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
727 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
729 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
730 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
731 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
732 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
733 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
734 _mm_mul_ps(dx00,fscal),
735 _mm_mul_ps(dy00,fscal),
736 _mm_mul_ps(dz00,fscal));
738 /* Inner loop uses 51 flops */
741 /* End of innermost loop */
743 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
744 f+i_coord_offset,fshift+i_shift_offset);
746 /* Increment number of inner iterations */
747 inneriter += j_index_end - j_index_start;
749 /* Outer loop uses 7 flops */
752 /* Increment number of outer iterations */
755 /* Update outer/inner flops */
757 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*51);