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_ElecNone_VdwCSTab_GeomP1P1_VF_avx_128_fma_single
38 * Electrostatics interaction: None
39 * VdW interaction: CubicSplineTable
40 * Geometry: Particle-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecNone_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;
75 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
78 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
79 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
81 __m128i ifour = _mm_set1_epi32(4);
82 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
84 __m128 dummy_mask,cutoff_mask;
85 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
86 __m128 one = _mm_set1_ps(1.0);
87 __m128 two = _mm_set1_ps(2.0);
93 jindex = nlist->jindex;
95 shiftidx = nlist->shift;
97 shiftvec = fr->shift_vec[0];
98 fshift = fr->fshift[0];
101 vdwtype = mdatoms->typeA;
103 vftab = kernel_data->table_vdw->data;
104 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
106 /* Avoid stupid compiler warnings */
107 jnrA = jnrB = jnrC = jnrD = 0;
116 for(iidx=0;iidx<4*DIM;iidx++)
121 /* Start outer loop over neighborlists */
122 for(iidx=0; iidx<nri; iidx++)
124 /* Load shift vector for this list */
125 i_shift_offset = DIM*shiftidx[iidx];
127 /* Load limits for loop over neighbors */
128 j_index_start = jindex[iidx];
129 j_index_end = jindex[iidx+1];
131 /* Get outer coordinate index */
133 i_coord_offset = DIM*inr;
135 /* Load i particle coords and add shift vector */
136 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
138 fix0 = _mm_setzero_ps();
139 fiy0 = _mm_setzero_ps();
140 fiz0 = _mm_setzero_ps();
142 /* Load parameters for i particles */
143 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
145 /* Reset potential sums */
146 vvdwsum = _mm_setzero_ps();
148 /* Start inner kernel loop */
149 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
152 /* Get j neighbor index, and coordinate index */
157 j_coord_offsetA = DIM*jnrA;
158 j_coord_offsetB = DIM*jnrB;
159 j_coord_offsetC = DIM*jnrC;
160 j_coord_offsetD = DIM*jnrD;
162 /* load j atom coordinates */
163 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
164 x+j_coord_offsetC,x+j_coord_offsetD,
167 /* Calculate displacement vector */
168 dx00 = _mm_sub_ps(ix0,jx0);
169 dy00 = _mm_sub_ps(iy0,jy0);
170 dz00 = _mm_sub_ps(iz0,jz0);
172 /* Calculate squared distance and things based on it */
173 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
175 rinv00 = gmx_mm_invsqrt_ps(rsq00);
177 /* Load parameters for j particles */
178 vdwjidx0A = 2*vdwtype[jnrA+0];
179 vdwjidx0B = 2*vdwtype[jnrB+0];
180 vdwjidx0C = 2*vdwtype[jnrC+0];
181 vdwjidx0D = 2*vdwtype[jnrD+0];
183 /**************************
184 * CALCULATE INTERACTIONS *
185 **************************/
187 r00 = _mm_mul_ps(rsq00,rinv00);
189 /* Compute parameters for interactions between i and j atoms */
190 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
191 vdwparam+vdwioffset0+vdwjidx0B,
192 vdwparam+vdwioffset0+vdwjidx0C,
193 vdwparam+vdwioffset0+vdwjidx0D,
196 /* Calculate table index by multiplying r with table scale and truncate to integer */
197 rt = _mm_mul_ps(r00,vftabscale);
198 vfitab = _mm_cvttps_epi32(rt);
200 vfeps = _mm_frcz_ps(rt);
202 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
204 twovfeps = _mm_add_ps(vfeps,vfeps);
205 vfitab = _mm_slli_epi32(vfitab,3);
207 /* CUBIC SPLINE TABLE DISPERSION */
208 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
209 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
210 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
211 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
212 _MM_TRANSPOSE4_PS(Y,F,G,H);
213 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
214 VV = _mm_macc_ps(vfeps,Fp,Y);
215 vvdw6 = _mm_mul_ps(c6_00,VV);
216 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
217 fvdw6 = _mm_mul_ps(c6_00,FF);
219 /* CUBIC SPLINE TABLE REPULSION */
220 vfitab = _mm_add_epi32(vfitab,ifour);
221 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
222 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
223 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
224 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
225 _MM_TRANSPOSE4_PS(Y,F,G,H);
226 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
227 VV = _mm_macc_ps(vfeps,Fp,Y);
228 vvdw12 = _mm_mul_ps(c12_00,VV);
229 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
230 fvdw12 = _mm_mul_ps(c12_00,FF);
231 vvdw = _mm_add_ps(vvdw12,vvdw6);
232 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
234 /* Update potential sum for this i atom from the interaction with this j atom. */
235 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
239 /* Update vectorial force */
240 fix0 = _mm_macc_ps(dx00,fscal,fix0);
241 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
242 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
244 fjptrA = f+j_coord_offsetA;
245 fjptrB = f+j_coord_offsetB;
246 fjptrC = f+j_coord_offsetC;
247 fjptrD = f+j_coord_offsetD;
248 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
249 _mm_mul_ps(dx00,fscal),
250 _mm_mul_ps(dy00,fscal),
251 _mm_mul_ps(dz00,fscal));
253 /* Inner loop uses 59 flops */
259 /* Get j neighbor index, and coordinate index */
260 jnrlistA = jjnr[jidx];
261 jnrlistB = jjnr[jidx+1];
262 jnrlistC = jjnr[jidx+2];
263 jnrlistD = jjnr[jidx+3];
264 /* Sign of each element will be negative for non-real atoms.
265 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
266 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
268 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
269 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
270 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
271 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
272 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
273 j_coord_offsetA = DIM*jnrA;
274 j_coord_offsetB = DIM*jnrB;
275 j_coord_offsetC = DIM*jnrC;
276 j_coord_offsetD = DIM*jnrD;
278 /* load j atom coordinates */
279 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
280 x+j_coord_offsetC,x+j_coord_offsetD,
283 /* Calculate displacement vector */
284 dx00 = _mm_sub_ps(ix0,jx0);
285 dy00 = _mm_sub_ps(iy0,jy0);
286 dz00 = _mm_sub_ps(iz0,jz0);
288 /* Calculate squared distance and things based on it */
289 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
291 rinv00 = gmx_mm_invsqrt_ps(rsq00);
293 /* Load parameters for j particles */
294 vdwjidx0A = 2*vdwtype[jnrA+0];
295 vdwjidx0B = 2*vdwtype[jnrB+0];
296 vdwjidx0C = 2*vdwtype[jnrC+0];
297 vdwjidx0D = 2*vdwtype[jnrD+0];
299 /**************************
300 * CALCULATE INTERACTIONS *
301 **************************/
303 r00 = _mm_mul_ps(rsq00,rinv00);
304 r00 = _mm_andnot_ps(dummy_mask,r00);
306 /* Compute parameters for interactions between i and j atoms */
307 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
308 vdwparam+vdwioffset0+vdwjidx0B,
309 vdwparam+vdwioffset0+vdwjidx0C,
310 vdwparam+vdwioffset0+vdwjidx0D,
313 /* Calculate table index by multiplying r with table scale and truncate to integer */
314 rt = _mm_mul_ps(r00,vftabscale);
315 vfitab = _mm_cvttps_epi32(rt);
317 vfeps = _mm_frcz_ps(rt);
319 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
321 twovfeps = _mm_add_ps(vfeps,vfeps);
322 vfitab = _mm_slli_epi32(vfitab,3);
324 /* CUBIC SPLINE TABLE DISPERSION */
325 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
326 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
327 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
328 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
329 _MM_TRANSPOSE4_PS(Y,F,G,H);
330 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
331 VV = _mm_macc_ps(vfeps,Fp,Y);
332 vvdw6 = _mm_mul_ps(c6_00,VV);
333 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
334 fvdw6 = _mm_mul_ps(c6_00,FF);
336 /* CUBIC SPLINE TABLE REPULSION */
337 vfitab = _mm_add_epi32(vfitab,ifour);
338 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
339 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
340 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
341 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
342 _MM_TRANSPOSE4_PS(Y,F,G,H);
343 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
344 VV = _mm_macc_ps(vfeps,Fp,Y);
345 vvdw12 = _mm_mul_ps(c12_00,VV);
346 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
347 fvdw12 = _mm_mul_ps(c12_00,FF);
348 vvdw = _mm_add_ps(vvdw12,vvdw6);
349 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
351 /* Update potential sum for this i atom from the interaction with this j atom. */
352 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
353 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
357 fscal = _mm_andnot_ps(dummy_mask,fscal);
359 /* Update vectorial force */
360 fix0 = _mm_macc_ps(dx00,fscal,fix0);
361 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
362 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
364 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
365 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
366 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
367 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
368 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
369 _mm_mul_ps(dx00,fscal),
370 _mm_mul_ps(dy00,fscal),
371 _mm_mul_ps(dz00,fscal));
373 /* Inner loop uses 60 flops */
376 /* End of innermost loop */
378 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
379 f+i_coord_offset,fshift+i_shift_offset);
382 /* Update potential energies */
383 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
385 /* Increment number of inner iterations */
386 inneriter += j_index_end - j_index_start;
388 /* Outer loop uses 7 flops */
391 /* Increment number of outer iterations */
394 /* Update outer/inner flops */
396 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*7 + inneriter*60);
399 * Gromacs nonbonded kernel: nb_kernel_ElecNone_VdwCSTab_GeomP1P1_F_avx_128_fma_single
400 * Electrostatics interaction: None
401 * VdW interaction: CubicSplineTable
402 * Geometry: Particle-Particle
403 * Calculate force/pot: Force
406 nb_kernel_ElecNone_VdwCSTab_GeomP1P1_F_avx_128_fma_single
407 (t_nblist * gmx_restrict nlist,
408 rvec * gmx_restrict xx,
409 rvec * gmx_restrict ff,
410 t_forcerec * gmx_restrict fr,
411 t_mdatoms * gmx_restrict mdatoms,
412 nb_kernel_data_t * gmx_restrict kernel_data,
413 t_nrnb * gmx_restrict nrnb)
415 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
416 * just 0 for non-waters.
417 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
418 * jnr indices corresponding to data put in the four positions in the SIMD register.
420 int i_shift_offset,i_coord_offset,outeriter,inneriter;
421 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
422 int jnrA,jnrB,jnrC,jnrD;
423 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
424 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
425 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
427 real *shiftvec,*fshift,*x,*f;
428 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
430 __m128 fscal,rcutoff,rcutoff2,jidxall;
432 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
433 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
434 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
435 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
437 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
440 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
441 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
443 __m128i ifour = _mm_set1_epi32(4);
444 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
446 __m128 dummy_mask,cutoff_mask;
447 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
448 __m128 one = _mm_set1_ps(1.0);
449 __m128 two = _mm_set1_ps(2.0);
455 jindex = nlist->jindex;
457 shiftidx = nlist->shift;
459 shiftvec = fr->shift_vec[0];
460 fshift = fr->fshift[0];
461 nvdwtype = fr->ntype;
463 vdwtype = mdatoms->typeA;
465 vftab = kernel_data->table_vdw->data;
466 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
468 /* Avoid stupid compiler warnings */
469 jnrA = jnrB = jnrC = jnrD = 0;
478 for(iidx=0;iidx<4*DIM;iidx++)
483 /* Start outer loop over neighborlists */
484 for(iidx=0; iidx<nri; iidx++)
486 /* Load shift vector for this list */
487 i_shift_offset = DIM*shiftidx[iidx];
489 /* Load limits for loop over neighbors */
490 j_index_start = jindex[iidx];
491 j_index_end = jindex[iidx+1];
493 /* Get outer coordinate index */
495 i_coord_offset = DIM*inr;
497 /* Load i particle coords and add shift vector */
498 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
500 fix0 = _mm_setzero_ps();
501 fiy0 = _mm_setzero_ps();
502 fiz0 = _mm_setzero_ps();
504 /* Load parameters for i particles */
505 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
507 /* Start inner kernel loop */
508 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
511 /* Get j neighbor index, and coordinate index */
516 j_coord_offsetA = DIM*jnrA;
517 j_coord_offsetB = DIM*jnrB;
518 j_coord_offsetC = DIM*jnrC;
519 j_coord_offsetD = DIM*jnrD;
521 /* load j atom coordinates */
522 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
523 x+j_coord_offsetC,x+j_coord_offsetD,
526 /* Calculate displacement vector */
527 dx00 = _mm_sub_ps(ix0,jx0);
528 dy00 = _mm_sub_ps(iy0,jy0);
529 dz00 = _mm_sub_ps(iz0,jz0);
531 /* Calculate squared distance and things based on it */
532 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
534 rinv00 = gmx_mm_invsqrt_ps(rsq00);
536 /* Load parameters for j particles */
537 vdwjidx0A = 2*vdwtype[jnrA+0];
538 vdwjidx0B = 2*vdwtype[jnrB+0];
539 vdwjidx0C = 2*vdwtype[jnrC+0];
540 vdwjidx0D = 2*vdwtype[jnrD+0];
542 /**************************
543 * CALCULATE INTERACTIONS *
544 **************************/
546 r00 = _mm_mul_ps(rsq00,rinv00);
548 /* Compute parameters for interactions between i and j atoms */
549 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
550 vdwparam+vdwioffset0+vdwjidx0B,
551 vdwparam+vdwioffset0+vdwjidx0C,
552 vdwparam+vdwioffset0+vdwjidx0D,
555 /* Calculate table index by multiplying r with table scale and truncate to integer */
556 rt = _mm_mul_ps(r00,vftabscale);
557 vfitab = _mm_cvttps_epi32(rt);
559 vfeps = _mm_frcz_ps(rt);
561 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
563 twovfeps = _mm_add_ps(vfeps,vfeps);
564 vfitab = _mm_slli_epi32(vfitab,3);
566 /* CUBIC SPLINE TABLE DISPERSION */
567 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
568 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
569 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
570 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
571 _MM_TRANSPOSE4_PS(Y,F,G,H);
572 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
573 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
574 fvdw6 = _mm_mul_ps(c6_00,FF);
576 /* CUBIC SPLINE TABLE REPULSION */
577 vfitab = _mm_add_epi32(vfitab,ifour);
578 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
579 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
580 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
581 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
582 _MM_TRANSPOSE4_PS(Y,F,G,H);
583 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
584 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
585 fvdw12 = _mm_mul_ps(c12_00,FF);
586 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
590 /* Update vectorial force */
591 fix0 = _mm_macc_ps(dx00,fscal,fix0);
592 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
593 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
595 fjptrA = f+j_coord_offsetA;
596 fjptrB = f+j_coord_offsetB;
597 fjptrC = f+j_coord_offsetC;
598 fjptrD = f+j_coord_offsetD;
599 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
600 _mm_mul_ps(dx00,fscal),
601 _mm_mul_ps(dy00,fscal),
602 _mm_mul_ps(dz00,fscal));
604 /* Inner loop uses 51 flops */
610 /* Get j neighbor index, and coordinate index */
611 jnrlistA = jjnr[jidx];
612 jnrlistB = jjnr[jidx+1];
613 jnrlistC = jjnr[jidx+2];
614 jnrlistD = jjnr[jidx+3];
615 /* Sign of each element will be negative for non-real atoms.
616 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
617 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
619 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
620 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
621 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
622 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
623 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
624 j_coord_offsetA = DIM*jnrA;
625 j_coord_offsetB = DIM*jnrB;
626 j_coord_offsetC = DIM*jnrC;
627 j_coord_offsetD = DIM*jnrD;
629 /* load j atom coordinates */
630 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
631 x+j_coord_offsetC,x+j_coord_offsetD,
634 /* Calculate displacement vector */
635 dx00 = _mm_sub_ps(ix0,jx0);
636 dy00 = _mm_sub_ps(iy0,jy0);
637 dz00 = _mm_sub_ps(iz0,jz0);
639 /* Calculate squared distance and things based on it */
640 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
642 rinv00 = gmx_mm_invsqrt_ps(rsq00);
644 /* Load parameters for j particles */
645 vdwjidx0A = 2*vdwtype[jnrA+0];
646 vdwjidx0B = 2*vdwtype[jnrB+0];
647 vdwjidx0C = 2*vdwtype[jnrC+0];
648 vdwjidx0D = 2*vdwtype[jnrD+0];
650 /**************************
651 * CALCULATE INTERACTIONS *
652 **************************/
654 r00 = _mm_mul_ps(rsq00,rinv00);
655 r00 = _mm_andnot_ps(dummy_mask,r00);
657 /* Compute parameters for interactions between i and j atoms */
658 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
659 vdwparam+vdwioffset0+vdwjidx0B,
660 vdwparam+vdwioffset0+vdwjidx0C,
661 vdwparam+vdwioffset0+vdwjidx0D,
664 /* Calculate table index by multiplying r with table scale and truncate to integer */
665 rt = _mm_mul_ps(r00,vftabscale);
666 vfitab = _mm_cvttps_epi32(rt);
668 vfeps = _mm_frcz_ps(rt);
670 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
672 twovfeps = _mm_add_ps(vfeps,vfeps);
673 vfitab = _mm_slli_epi32(vfitab,3);
675 /* CUBIC SPLINE TABLE DISPERSION */
676 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
677 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
678 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
679 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
680 _MM_TRANSPOSE4_PS(Y,F,G,H);
681 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
682 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
683 fvdw6 = _mm_mul_ps(c6_00,FF);
685 /* CUBIC SPLINE TABLE REPULSION */
686 vfitab = _mm_add_epi32(vfitab,ifour);
687 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
688 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
689 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
690 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
691 _MM_TRANSPOSE4_PS(Y,F,G,H);
692 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
693 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
694 fvdw12 = _mm_mul_ps(c12_00,FF);
695 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
699 fscal = _mm_andnot_ps(dummy_mask,fscal);
701 /* Update vectorial force */
702 fix0 = _mm_macc_ps(dx00,fscal,fix0);
703 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
704 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
706 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
707 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
708 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
709 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
710 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
711 _mm_mul_ps(dx00,fscal),
712 _mm_mul_ps(dy00,fscal),
713 _mm_mul_ps(dz00,fscal));
715 /* Inner loop uses 52 flops */
718 /* End of innermost loop */
720 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
721 f+i_coord_offset,fshift+i_shift_offset);
723 /* Increment number of inner iterations */
724 inneriter += j_index_end - j_index_start;
726 /* Outer loop uses 6 flops */
729 /* Increment number of outer iterations */
732 /* Update outer/inner flops */
734 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*6 + inneriter*52);