2 * Note: this file was generated by the Gromacs sse2_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_sse2_single.h"
34 #include "kernelutil_x86_sse2_single.h"
37 * Gromacs nonbonded kernel: nb_kernel_ElecNone_VdwCSTab_GeomP1P1_VF_sse2_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_sse2_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 SSE, 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 j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
62 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
63 real shX,shY,shZ,rcutoff_scalar;
64 real *shiftvec,*fshift,*x,*f;
65 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
67 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
68 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
69 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
70 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
72 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
75 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
76 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
78 __m128i ifour = _mm_set1_epi32(4);
79 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
81 __m128 dummy_mask,cutoff_mask;
82 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
83 __m128 one = _mm_set1_ps(1.0);
84 __m128 two = _mm_set1_ps(2.0);
90 jindex = nlist->jindex;
92 shiftidx = nlist->shift;
94 shiftvec = fr->shift_vec[0];
95 fshift = fr->fshift[0];
98 vdwtype = mdatoms->typeA;
100 vftab = kernel_data->table_vdw->data;
101 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
103 /* Avoid stupid compiler warnings */
104 jnrA = jnrB = jnrC = jnrD = 0;
113 /* Start outer loop over neighborlists */
114 for(iidx=0; iidx<nri; iidx++)
116 /* Load shift vector for this list */
117 i_shift_offset = DIM*shiftidx[iidx];
118 shX = shiftvec[i_shift_offset+XX];
119 shY = shiftvec[i_shift_offset+YY];
120 shZ = shiftvec[i_shift_offset+ZZ];
122 /* Load limits for loop over neighbors */
123 j_index_start = jindex[iidx];
124 j_index_end = jindex[iidx+1];
126 /* Get outer coordinate index */
128 i_coord_offset = DIM*inr;
130 /* Load i particle coords and add shift vector */
131 ix0 = _mm_set1_ps(shX + x[i_coord_offset+DIM*0+XX]);
132 iy0 = _mm_set1_ps(shY + x[i_coord_offset+DIM*0+YY]);
133 iz0 = _mm_set1_ps(shZ + x[i_coord_offset+DIM*0+ZZ]);
135 fix0 = _mm_setzero_ps();
136 fiy0 = _mm_setzero_ps();
137 fiz0 = _mm_setzero_ps();
139 /* Load parameters for i particles */
140 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
142 /* Reset potential sums */
143 vvdwsum = _mm_setzero_ps();
145 /* Start inner kernel loop */
146 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
149 /* Get j neighbor index, and coordinate index */
155 j_coord_offsetA = DIM*jnrA;
156 j_coord_offsetB = DIM*jnrB;
157 j_coord_offsetC = DIM*jnrC;
158 j_coord_offsetD = DIM*jnrD;
160 /* load j atom coordinates */
161 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
162 x+j_coord_offsetC,x+j_coord_offsetD,
165 /* Calculate displacement vector */
166 dx00 = _mm_sub_ps(ix0,jx0);
167 dy00 = _mm_sub_ps(iy0,jy0);
168 dz00 = _mm_sub_ps(iz0,jz0);
170 /* Calculate squared distance and things based on it */
171 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
173 rinv00 = gmx_mm_invsqrt_ps(rsq00);
175 /* Load parameters for j particles */
176 vdwjidx0A = 2*vdwtype[jnrA+0];
177 vdwjidx0B = 2*vdwtype[jnrB+0];
178 vdwjidx0C = 2*vdwtype[jnrC+0];
179 vdwjidx0D = 2*vdwtype[jnrD+0];
181 /**************************
182 * CALCULATE INTERACTIONS *
183 **************************/
185 r00 = _mm_mul_ps(rsq00,rinv00);
187 /* Compute parameters for interactions between i and j atoms */
188 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
189 vdwparam+vdwioffset0+vdwjidx0B,
190 vdwparam+vdwioffset0+vdwjidx0C,
191 vdwparam+vdwioffset0+vdwjidx0D,
194 /* Calculate table index by multiplying r with table scale and truncate to integer */
195 rt = _mm_mul_ps(r00,vftabscale);
196 vfitab = _mm_cvttps_epi32(rt);
197 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
198 vfitab = _mm_slli_epi32(vfitab,3);
200 /* CUBIC SPLINE TABLE DISPERSION */
201 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
202 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
203 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
204 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
205 _MM_TRANSPOSE4_PS(Y,F,G,H);
206 Heps = _mm_mul_ps(vfeps,H);
207 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
208 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
209 vvdw6 = _mm_mul_ps(c6_00,VV);
210 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
211 fvdw6 = _mm_mul_ps(c6_00,FF);
213 /* CUBIC SPLINE TABLE REPULSION */
214 vfitab = _mm_add_epi32(vfitab,ifour);
215 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
216 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
217 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
218 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
219 _MM_TRANSPOSE4_PS(Y,F,G,H);
220 Heps = _mm_mul_ps(vfeps,H);
221 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
222 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
223 vvdw12 = _mm_mul_ps(c12_00,VV);
224 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
225 fvdw12 = _mm_mul_ps(c12_00,FF);
226 vvdw = _mm_add_ps(vvdw12,vvdw6);
227 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
229 /* Update potential sum for this i atom from the interaction with this j atom. */
230 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
234 /* Calculate temporary vectorial force */
235 tx = _mm_mul_ps(fscal,dx00);
236 ty = _mm_mul_ps(fscal,dy00);
237 tz = _mm_mul_ps(fscal,dz00);
239 /* Update vectorial force */
240 fix0 = _mm_add_ps(fix0,tx);
241 fiy0 = _mm_add_ps(fiy0,ty);
242 fiz0 = _mm_add_ps(fiz0,tz);
244 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
245 f+j_coord_offsetC,f+j_coord_offsetD,
248 /* Inner loop uses 56 flops */
254 /* Get j neighbor index, and coordinate index */
260 /* Sign of each element will be negative for non-real atoms.
261 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
262 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
264 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
265 jnrA = (jnrA>=0) ? jnrA : 0;
266 jnrB = (jnrB>=0) ? jnrB : 0;
267 jnrC = (jnrC>=0) ? jnrC : 0;
268 jnrD = (jnrD>=0) ? jnrD : 0;
270 j_coord_offsetA = DIM*jnrA;
271 j_coord_offsetB = DIM*jnrB;
272 j_coord_offsetC = DIM*jnrC;
273 j_coord_offsetD = DIM*jnrD;
275 /* load j atom coordinates */
276 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
277 x+j_coord_offsetC,x+j_coord_offsetD,
280 /* Calculate displacement vector */
281 dx00 = _mm_sub_ps(ix0,jx0);
282 dy00 = _mm_sub_ps(iy0,jy0);
283 dz00 = _mm_sub_ps(iz0,jz0);
285 /* Calculate squared distance and things based on it */
286 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
288 rinv00 = gmx_mm_invsqrt_ps(rsq00);
290 /* Load parameters for j particles */
291 vdwjidx0A = 2*vdwtype[jnrA+0];
292 vdwjidx0B = 2*vdwtype[jnrB+0];
293 vdwjidx0C = 2*vdwtype[jnrC+0];
294 vdwjidx0D = 2*vdwtype[jnrD+0];
296 /**************************
297 * CALCULATE INTERACTIONS *
298 **************************/
300 r00 = _mm_mul_ps(rsq00,rinv00);
301 r00 = _mm_andnot_ps(dummy_mask,r00);
303 /* Compute parameters for interactions between i and j atoms */
304 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
305 vdwparam+vdwioffset0+vdwjidx0B,
306 vdwparam+vdwioffset0+vdwjidx0C,
307 vdwparam+vdwioffset0+vdwjidx0D,
310 /* Calculate table index by multiplying r with table scale and truncate to integer */
311 rt = _mm_mul_ps(r00,vftabscale);
312 vfitab = _mm_cvttps_epi32(rt);
313 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
314 vfitab = _mm_slli_epi32(vfitab,3);
316 /* CUBIC SPLINE TABLE DISPERSION */
317 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
318 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
319 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
320 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
321 _MM_TRANSPOSE4_PS(Y,F,G,H);
322 Heps = _mm_mul_ps(vfeps,H);
323 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
324 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
325 vvdw6 = _mm_mul_ps(c6_00,VV);
326 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
327 fvdw6 = _mm_mul_ps(c6_00,FF);
329 /* CUBIC SPLINE TABLE REPULSION */
330 vfitab = _mm_add_epi32(vfitab,ifour);
331 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
332 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
333 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
334 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
335 _MM_TRANSPOSE4_PS(Y,F,G,H);
336 Heps = _mm_mul_ps(vfeps,H);
337 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
338 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
339 vvdw12 = _mm_mul_ps(c12_00,VV);
340 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
341 fvdw12 = _mm_mul_ps(c12_00,FF);
342 vvdw = _mm_add_ps(vvdw12,vvdw6);
343 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
345 /* Update potential sum for this i atom from the interaction with this j atom. */
346 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
347 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
351 fscal = _mm_andnot_ps(dummy_mask,fscal);
353 /* Calculate temporary vectorial force */
354 tx = _mm_mul_ps(fscal,dx00);
355 ty = _mm_mul_ps(fscal,dy00);
356 tz = _mm_mul_ps(fscal,dz00);
358 /* Update vectorial force */
359 fix0 = _mm_add_ps(fix0,tx);
360 fiy0 = _mm_add_ps(fiy0,ty);
361 fiz0 = _mm_add_ps(fiz0,tz);
363 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
364 f+j_coord_offsetC,f+j_coord_offsetD,
367 /* Inner loop uses 57 flops */
370 /* End of innermost loop */
372 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
373 f+i_coord_offset,fshift+i_shift_offset);
376 /* Update potential energies */
377 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
379 /* Increment number of inner iterations */
380 inneriter += j_index_end - j_index_start;
382 /* Outer loop uses 10 flops */
385 /* Increment number of outer iterations */
388 /* Update outer/inner flops */
390 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*10 + inneriter*57);
393 * Gromacs nonbonded kernel: nb_kernel_ElecNone_VdwCSTab_GeomP1P1_F_sse2_single
394 * Electrostatics interaction: None
395 * VdW interaction: CubicSplineTable
396 * Geometry: Particle-Particle
397 * Calculate force/pot: Force
400 nb_kernel_ElecNone_VdwCSTab_GeomP1P1_F_sse2_single
401 (t_nblist * gmx_restrict nlist,
402 rvec * gmx_restrict xx,
403 rvec * gmx_restrict ff,
404 t_forcerec * gmx_restrict fr,
405 t_mdatoms * gmx_restrict mdatoms,
406 nb_kernel_data_t * gmx_restrict kernel_data,
407 t_nrnb * gmx_restrict nrnb)
409 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
410 * just 0 for non-waters.
411 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
412 * jnr indices corresponding to data put in the four positions in the SIMD register.
414 int i_shift_offset,i_coord_offset,outeriter,inneriter;
415 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
416 int jnrA,jnrB,jnrC,jnrD;
417 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
418 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
419 real shX,shY,shZ,rcutoff_scalar;
420 real *shiftvec,*fshift,*x,*f;
421 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
423 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
424 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
425 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
426 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
428 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
431 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
432 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
434 __m128i ifour = _mm_set1_epi32(4);
435 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
437 __m128 dummy_mask,cutoff_mask;
438 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
439 __m128 one = _mm_set1_ps(1.0);
440 __m128 two = _mm_set1_ps(2.0);
446 jindex = nlist->jindex;
448 shiftidx = nlist->shift;
450 shiftvec = fr->shift_vec[0];
451 fshift = fr->fshift[0];
452 nvdwtype = fr->ntype;
454 vdwtype = mdatoms->typeA;
456 vftab = kernel_data->table_vdw->data;
457 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
459 /* Avoid stupid compiler warnings */
460 jnrA = jnrB = jnrC = jnrD = 0;
469 /* Start outer loop over neighborlists */
470 for(iidx=0; iidx<nri; iidx++)
472 /* Load shift vector for this list */
473 i_shift_offset = DIM*shiftidx[iidx];
474 shX = shiftvec[i_shift_offset+XX];
475 shY = shiftvec[i_shift_offset+YY];
476 shZ = shiftvec[i_shift_offset+ZZ];
478 /* Load limits for loop over neighbors */
479 j_index_start = jindex[iidx];
480 j_index_end = jindex[iidx+1];
482 /* Get outer coordinate index */
484 i_coord_offset = DIM*inr;
486 /* Load i particle coords and add shift vector */
487 ix0 = _mm_set1_ps(shX + x[i_coord_offset+DIM*0+XX]);
488 iy0 = _mm_set1_ps(shY + x[i_coord_offset+DIM*0+YY]);
489 iz0 = _mm_set1_ps(shZ + x[i_coord_offset+DIM*0+ZZ]);
491 fix0 = _mm_setzero_ps();
492 fiy0 = _mm_setzero_ps();
493 fiz0 = _mm_setzero_ps();
495 /* Load parameters for i particles */
496 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
498 /* Start inner kernel loop */
499 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
502 /* Get j neighbor index, and coordinate index */
508 j_coord_offsetA = DIM*jnrA;
509 j_coord_offsetB = DIM*jnrB;
510 j_coord_offsetC = DIM*jnrC;
511 j_coord_offsetD = DIM*jnrD;
513 /* load j atom coordinates */
514 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
515 x+j_coord_offsetC,x+j_coord_offsetD,
518 /* Calculate displacement vector */
519 dx00 = _mm_sub_ps(ix0,jx0);
520 dy00 = _mm_sub_ps(iy0,jy0);
521 dz00 = _mm_sub_ps(iz0,jz0);
523 /* Calculate squared distance and things based on it */
524 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
526 rinv00 = gmx_mm_invsqrt_ps(rsq00);
528 /* Load parameters for j particles */
529 vdwjidx0A = 2*vdwtype[jnrA+0];
530 vdwjidx0B = 2*vdwtype[jnrB+0];
531 vdwjidx0C = 2*vdwtype[jnrC+0];
532 vdwjidx0D = 2*vdwtype[jnrD+0];
534 /**************************
535 * CALCULATE INTERACTIONS *
536 **************************/
538 r00 = _mm_mul_ps(rsq00,rinv00);
540 /* Compute parameters for interactions between i and j atoms */
541 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
542 vdwparam+vdwioffset0+vdwjidx0B,
543 vdwparam+vdwioffset0+vdwjidx0C,
544 vdwparam+vdwioffset0+vdwjidx0D,
547 /* Calculate table index by multiplying r with table scale and truncate to integer */
548 rt = _mm_mul_ps(r00,vftabscale);
549 vfitab = _mm_cvttps_epi32(rt);
550 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
551 vfitab = _mm_slli_epi32(vfitab,3);
553 /* CUBIC SPLINE TABLE DISPERSION */
554 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
555 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
556 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
557 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
558 _MM_TRANSPOSE4_PS(Y,F,G,H);
559 Heps = _mm_mul_ps(vfeps,H);
560 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
561 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
562 fvdw6 = _mm_mul_ps(c6_00,FF);
564 /* CUBIC SPLINE TABLE REPULSION */
565 vfitab = _mm_add_epi32(vfitab,ifour);
566 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
567 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
568 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
569 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
570 _MM_TRANSPOSE4_PS(Y,F,G,H);
571 Heps = _mm_mul_ps(vfeps,H);
572 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
573 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
574 fvdw12 = _mm_mul_ps(c12_00,FF);
575 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
579 /* Calculate temporary vectorial force */
580 tx = _mm_mul_ps(fscal,dx00);
581 ty = _mm_mul_ps(fscal,dy00);
582 tz = _mm_mul_ps(fscal,dz00);
584 /* Update vectorial force */
585 fix0 = _mm_add_ps(fix0,tx);
586 fiy0 = _mm_add_ps(fiy0,ty);
587 fiz0 = _mm_add_ps(fiz0,tz);
589 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
590 f+j_coord_offsetC,f+j_coord_offsetD,
593 /* Inner loop uses 48 flops */
599 /* Get j neighbor index, and coordinate index */
605 /* Sign of each element will be negative for non-real atoms.
606 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
607 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
609 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
610 jnrA = (jnrA>=0) ? jnrA : 0;
611 jnrB = (jnrB>=0) ? jnrB : 0;
612 jnrC = (jnrC>=0) ? jnrC : 0;
613 jnrD = (jnrD>=0) ? jnrD : 0;
615 j_coord_offsetA = DIM*jnrA;
616 j_coord_offsetB = DIM*jnrB;
617 j_coord_offsetC = DIM*jnrC;
618 j_coord_offsetD = DIM*jnrD;
620 /* load j atom coordinates */
621 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
622 x+j_coord_offsetC,x+j_coord_offsetD,
625 /* Calculate displacement vector */
626 dx00 = _mm_sub_ps(ix0,jx0);
627 dy00 = _mm_sub_ps(iy0,jy0);
628 dz00 = _mm_sub_ps(iz0,jz0);
630 /* Calculate squared distance and things based on it */
631 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
633 rinv00 = gmx_mm_invsqrt_ps(rsq00);
635 /* Load parameters for j particles */
636 vdwjidx0A = 2*vdwtype[jnrA+0];
637 vdwjidx0B = 2*vdwtype[jnrB+0];
638 vdwjidx0C = 2*vdwtype[jnrC+0];
639 vdwjidx0D = 2*vdwtype[jnrD+0];
641 /**************************
642 * CALCULATE INTERACTIONS *
643 **************************/
645 r00 = _mm_mul_ps(rsq00,rinv00);
646 r00 = _mm_andnot_ps(dummy_mask,r00);
648 /* Compute parameters for interactions between i and j atoms */
649 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
650 vdwparam+vdwioffset0+vdwjidx0B,
651 vdwparam+vdwioffset0+vdwjidx0C,
652 vdwparam+vdwioffset0+vdwjidx0D,
655 /* Calculate table index by multiplying r with table scale and truncate to integer */
656 rt = _mm_mul_ps(r00,vftabscale);
657 vfitab = _mm_cvttps_epi32(rt);
658 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
659 vfitab = _mm_slli_epi32(vfitab,3);
661 /* CUBIC SPLINE TABLE DISPERSION */
662 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
663 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
664 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
665 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
666 _MM_TRANSPOSE4_PS(Y,F,G,H);
667 Heps = _mm_mul_ps(vfeps,H);
668 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
669 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
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 + gmx_mm_extract_epi32(vfitab,0) );
675 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
676 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
677 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
678 _MM_TRANSPOSE4_PS(Y,F,G,H);
679 Heps = _mm_mul_ps(vfeps,H);
680 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
681 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
682 fvdw12 = _mm_mul_ps(c12_00,FF);
683 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
687 fscal = _mm_andnot_ps(dummy_mask,fscal);
689 /* Calculate temporary vectorial force */
690 tx = _mm_mul_ps(fscal,dx00);
691 ty = _mm_mul_ps(fscal,dy00);
692 tz = _mm_mul_ps(fscal,dz00);
694 /* Update vectorial force */
695 fix0 = _mm_add_ps(fix0,tx);
696 fiy0 = _mm_add_ps(fiy0,ty);
697 fiz0 = _mm_add_ps(fiz0,tz);
699 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
700 f+j_coord_offsetC,f+j_coord_offsetD,
703 /* Inner loop uses 49 flops */
706 /* End of innermost loop */
708 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
709 f+i_coord_offset,fshift+i_shift_offset);
711 /* Increment number of inner iterations */
712 inneriter += j_index_end - j_index_start;
714 /* Outer loop uses 9 flops */
717 /* Increment number of outer iterations */
720 /* Update outer/inner flops */
722 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*9 + inneriter*49);