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_ElecCSTab_VdwLJ_GeomP1P1_VF_sse2_single
38 * Electrostatics interaction: CubicSplineTable
39 * VdW interaction: LennardJones
40 * Geometry: Particle-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecCSTab_VdwLJ_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;
71 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
74 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
77 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
78 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
80 __m128i ifour = _mm_set1_epi32(4);
81 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
83 __m128 dummy_mask,cutoff_mask;
84 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
85 __m128 one = _mm_set1_ps(1.0);
86 __m128 two = _mm_set1_ps(2.0);
92 jindex = nlist->jindex;
94 shiftidx = nlist->shift;
96 shiftvec = fr->shift_vec[0];
97 fshift = fr->fshift[0];
98 facel = _mm_set1_ps(fr->epsfac);
99 charge = mdatoms->chargeA;
100 nvdwtype = fr->ntype;
102 vdwtype = mdatoms->typeA;
104 vftab = kernel_data->table_elec->data;
105 vftabscale = _mm_set1_ps(kernel_data->table_elec->scale);
107 /* Avoid stupid compiler warnings */
108 jnrA = jnrB = jnrC = jnrD = 0;
117 /* Start outer loop over neighborlists */
118 for(iidx=0; iidx<nri; iidx++)
120 /* Load shift vector for this list */
121 i_shift_offset = DIM*shiftidx[iidx];
122 shX = shiftvec[i_shift_offset+XX];
123 shY = shiftvec[i_shift_offset+YY];
124 shZ = shiftvec[i_shift_offset+ZZ];
126 /* Load limits for loop over neighbors */
127 j_index_start = jindex[iidx];
128 j_index_end = jindex[iidx+1];
130 /* Get outer coordinate index */
132 i_coord_offset = DIM*inr;
134 /* Load i particle coords and add shift vector */
135 ix0 = _mm_set1_ps(shX + x[i_coord_offset+DIM*0+XX]);
136 iy0 = _mm_set1_ps(shY + x[i_coord_offset+DIM*0+YY]);
137 iz0 = _mm_set1_ps(shZ + x[i_coord_offset+DIM*0+ZZ]);
139 fix0 = _mm_setzero_ps();
140 fiy0 = _mm_setzero_ps();
141 fiz0 = _mm_setzero_ps();
143 /* Load parameters for i particles */
144 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
145 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
147 /* Reset potential sums */
148 velecsum = _mm_setzero_ps();
149 vvdwsum = _mm_setzero_ps();
151 /* Start inner kernel loop */
152 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
155 /* Get j neighbor index, and coordinate index */
161 j_coord_offsetA = DIM*jnrA;
162 j_coord_offsetB = DIM*jnrB;
163 j_coord_offsetC = DIM*jnrC;
164 j_coord_offsetD = DIM*jnrD;
166 /* load j atom coordinates */
167 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
168 x+j_coord_offsetC,x+j_coord_offsetD,
171 /* Calculate displacement vector */
172 dx00 = _mm_sub_ps(ix0,jx0);
173 dy00 = _mm_sub_ps(iy0,jy0);
174 dz00 = _mm_sub_ps(iz0,jz0);
176 /* Calculate squared distance and things based on it */
177 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
179 rinv00 = gmx_mm_invsqrt_ps(rsq00);
181 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
183 /* Load parameters for j particles */
184 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
185 charge+jnrC+0,charge+jnrD+0);
186 vdwjidx0A = 2*vdwtype[jnrA+0];
187 vdwjidx0B = 2*vdwtype[jnrB+0];
188 vdwjidx0C = 2*vdwtype[jnrC+0];
189 vdwjidx0D = 2*vdwtype[jnrD+0];
191 /**************************
192 * CALCULATE INTERACTIONS *
193 **************************/
195 r00 = _mm_mul_ps(rsq00,rinv00);
197 /* Compute parameters for interactions between i and j atoms */
198 qq00 = _mm_mul_ps(iq0,jq0);
199 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
200 vdwparam+vdwioffset0+vdwjidx0B,
201 vdwparam+vdwioffset0+vdwjidx0C,
202 vdwparam+vdwioffset0+vdwjidx0D,
205 /* Calculate table index by multiplying r with table scale and truncate to integer */
206 rt = _mm_mul_ps(r00,vftabscale);
207 vfitab = _mm_cvttps_epi32(rt);
208 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
209 vfitab = _mm_slli_epi32(vfitab,2);
211 /* CUBIC SPLINE TABLE ELECTROSTATICS */
212 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
213 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
214 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
215 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
216 _MM_TRANSPOSE4_PS(Y,F,G,H);
217 Heps = _mm_mul_ps(vfeps,H);
218 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
219 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
220 velec = _mm_mul_ps(qq00,VV);
221 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
222 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
224 /* LENNARD-JONES DISPERSION/REPULSION */
226 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
227 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
228 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
229 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
230 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
232 /* Update potential sum for this i atom from the interaction with this j atom. */
233 velecsum = _mm_add_ps(velecsum,velec);
234 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
236 fscal = _mm_add_ps(felec,fvdw);
238 /* Calculate temporary vectorial force */
239 tx = _mm_mul_ps(fscal,dx00);
240 ty = _mm_mul_ps(fscal,dy00);
241 tz = _mm_mul_ps(fscal,dz00);
243 /* Update vectorial force */
244 fix0 = _mm_add_ps(fix0,tx);
245 fiy0 = _mm_add_ps(fiy0,ty);
246 fiz0 = _mm_add_ps(fiz0,tz);
248 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
249 f+j_coord_offsetC,f+j_coord_offsetD,
252 /* Inner loop uses 56 flops */
258 /* Get j neighbor index, and coordinate index */
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 = (jnrA>=0) ? jnrA : 0;
270 jnrB = (jnrB>=0) ? jnrB : 0;
271 jnrC = (jnrC>=0) ? jnrC : 0;
272 jnrD = (jnrD>=0) ? jnrD : 0;
274 j_coord_offsetA = DIM*jnrA;
275 j_coord_offsetB = DIM*jnrB;
276 j_coord_offsetC = DIM*jnrC;
277 j_coord_offsetD = DIM*jnrD;
279 /* load j atom coordinates */
280 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
281 x+j_coord_offsetC,x+j_coord_offsetD,
284 /* Calculate displacement vector */
285 dx00 = _mm_sub_ps(ix0,jx0);
286 dy00 = _mm_sub_ps(iy0,jy0);
287 dz00 = _mm_sub_ps(iz0,jz0);
289 /* Calculate squared distance and things based on it */
290 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
292 rinv00 = gmx_mm_invsqrt_ps(rsq00);
294 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
296 /* Load parameters for j particles */
297 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
298 charge+jnrC+0,charge+jnrD+0);
299 vdwjidx0A = 2*vdwtype[jnrA+0];
300 vdwjidx0B = 2*vdwtype[jnrB+0];
301 vdwjidx0C = 2*vdwtype[jnrC+0];
302 vdwjidx0D = 2*vdwtype[jnrD+0];
304 /**************************
305 * CALCULATE INTERACTIONS *
306 **************************/
308 r00 = _mm_mul_ps(rsq00,rinv00);
309 r00 = _mm_andnot_ps(dummy_mask,r00);
311 /* Compute parameters for interactions between i and j atoms */
312 qq00 = _mm_mul_ps(iq0,jq0);
313 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
314 vdwparam+vdwioffset0+vdwjidx0B,
315 vdwparam+vdwioffset0+vdwjidx0C,
316 vdwparam+vdwioffset0+vdwjidx0D,
319 /* Calculate table index by multiplying r with table scale and truncate to integer */
320 rt = _mm_mul_ps(r00,vftabscale);
321 vfitab = _mm_cvttps_epi32(rt);
322 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
323 vfitab = _mm_slli_epi32(vfitab,2);
325 /* CUBIC SPLINE TABLE ELECTROSTATICS */
326 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
327 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
328 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
329 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
330 _MM_TRANSPOSE4_PS(Y,F,G,H);
331 Heps = _mm_mul_ps(vfeps,H);
332 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
333 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
334 velec = _mm_mul_ps(qq00,VV);
335 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
336 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
338 /* LENNARD-JONES DISPERSION/REPULSION */
340 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
341 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
342 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
343 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
344 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
346 /* Update potential sum for this i atom from the interaction with this j atom. */
347 velec = _mm_andnot_ps(dummy_mask,velec);
348 velecsum = _mm_add_ps(velecsum,velec);
349 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
350 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
352 fscal = _mm_add_ps(felec,fvdw);
354 fscal = _mm_andnot_ps(dummy_mask,fscal);
356 /* Calculate temporary vectorial force */
357 tx = _mm_mul_ps(fscal,dx00);
358 ty = _mm_mul_ps(fscal,dy00);
359 tz = _mm_mul_ps(fscal,dz00);
361 /* Update vectorial force */
362 fix0 = _mm_add_ps(fix0,tx);
363 fiy0 = _mm_add_ps(fiy0,ty);
364 fiz0 = _mm_add_ps(fiz0,tz);
366 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
367 f+j_coord_offsetC,f+j_coord_offsetD,
370 /* Inner loop uses 57 flops */
373 /* End of innermost loop */
375 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
376 f+i_coord_offset,fshift+i_shift_offset);
379 /* Update potential energies */
380 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
381 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
383 /* Increment number of inner iterations */
384 inneriter += j_index_end - j_index_start;
386 /* Outer loop uses 12 flops */
389 /* Increment number of outer iterations */
392 /* Update outer/inner flops */
394 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*12 + inneriter*57);
397 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwLJ_GeomP1P1_F_sse2_single
398 * Electrostatics interaction: CubicSplineTable
399 * VdW interaction: LennardJones
400 * Geometry: Particle-Particle
401 * Calculate force/pot: Force
404 nb_kernel_ElecCSTab_VdwLJ_GeomP1P1_F_sse2_single
405 (t_nblist * gmx_restrict nlist,
406 rvec * gmx_restrict xx,
407 rvec * gmx_restrict ff,
408 t_forcerec * gmx_restrict fr,
409 t_mdatoms * gmx_restrict mdatoms,
410 nb_kernel_data_t * gmx_restrict kernel_data,
411 t_nrnb * gmx_restrict nrnb)
413 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
414 * just 0 for non-waters.
415 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
416 * jnr indices corresponding to data put in the four positions in the SIMD register.
418 int i_shift_offset,i_coord_offset,outeriter,inneriter;
419 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
420 int jnrA,jnrB,jnrC,jnrD;
421 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
422 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
423 real shX,shY,shZ,rcutoff_scalar;
424 real *shiftvec,*fshift,*x,*f;
425 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
427 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
428 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
429 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
430 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
431 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
434 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
437 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
438 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
440 __m128i ifour = _mm_set1_epi32(4);
441 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
443 __m128 dummy_mask,cutoff_mask;
444 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
445 __m128 one = _mm_set1_ps(1.0);
446 __m128 two = _mm_set1_ps(2.0);
452 jindex = nlist->jindex;
454 shiftidx = nlist->shift;
456 shiftvec = fr->shift_vec[0];
457 fshift = fr->fshift[0];
458 facel = _mm_set1_ps(fr->epsfac);
459 charge = mdatoms->chargeA;
460 nvdwtype = fr->ntype;
462 vdwtype = mdatoms->typeA;
464 vftab = kernel_data->table_elec->data;
465 vftabscale = _mm_set1_ps(kernel_data->table_elec->scale);
467 /* Avoid stupid compiler warnings */
468 jnrA = jnrB = jnrC = jnrD = 0;
477 /* Start outer loop over neighborlists */
478 for(iidx=0; iidx<nri; iidx++)
480 /* Load shift vector for this list */
481 i_shift_offset = DIM*shiftidx[iidx];
482 shX = shiftvec[i_shift_offset+XX];
483 shY = shiftvec[i_shift_offset+YY];
484 shZ = shiftvec[i_shift_offset+ZZ];
486 /* Load limits for loop over neighbors */
487 j_index_start = jindex[iidx];
488 j_index_end = jindex[iidx+1];
490 /* Get outer coordinate index */
492 i_coord_offset = DIM*inr;
494 /* Load i particle coords and add shift vector */
495 ix0 = _mm_set1_ps(shX + x[i_coord_offset+DIM*0+XX]);
496 iy0 = _mm_set1_ps(shY + x[i_coord_offset+DIM*0+YY]);
497 iz0 = _mm_set1_ps(shZ + x[i_coord_offset+DIM*0+ZZ]);
499 fix0 = _mm_setzero_ps();
500 fiy0 = _mm_setzero_ps();
501 fiz0 = _mm_setzero_ps();
503 /* Load parameters for i particles */
504 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
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 */
517 j_coord_offsetA = DIM*jnrA;
518 j_coord_offsetB = DIM*jnrB;
519 j_coord_offsetC = DIM*jnrC;
520 j_coord_offsetD = DIM*jnrD;
522 /* load j atom coordinates */
523 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
524 x+j_coord_offsetC,x+j_coord_offsetD,
527 /* Calculate displacement vector */
528 dx00 = _mm_sub_ps(ix0,jx0);
529 dy00 = _mm_sub_ps(iy0,jy0);
530 dz00 = _mm_sub_ps(iz0,jz0);
532 /* Calculate squared distance and things based on it */
533 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
535 rinv00 = gmx_mm_invsqrt_ps(rsq00);
537 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
539 /* Load parameters for j particles */
540 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
541 charge+jnrC+0,charge+jnrD+0);
542 vdwjidx0A = 2*vdwtype[jnrA+0];
543 vdwjidx0B = 2*vdwtype[jnrB+0];
544 vdwjidx0C = 2*vdwtype[jnrC+0];
545 vdwjidx0D = 2*vdwtype[jnrD+0];
547 /**************************
548 * CALCULATE INTERACTIONS *
549 **************************/
551 r00 = _mm_mul_ps(rsq00,rinv00);
553 /* Compute parameters for interactions between i and j atoms */
554 qq00 = _mm_mul_ps(iq0,jq0);
555 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
556 vdwparam+vdwioffset0+vdwjidx0B,
557 vdwparam+vdwioffset0+vdwjidx0C,
558 vdwparam+vdwioffset0+vdwjidx0D,
561 /* Calculate table index by multiplying r with table scale and truncate to integer */
562 rt = _mm_mul_ps(r00,vftabscale);
563 vfitab = _mm_cvttps_epi32(rt);
564 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
565 vfitab = _mm_slli_epi32(vfitab,2);
567 /* CUBIC SPLINE TABLE ELECTROSTATICS */
568 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
569 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
570 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
571 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
572 _MM_TRANSPOSE4_PS(Y,F,G,H);
573 Heps = _mm_mul_ps(vfeps,H);
574 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
575 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
576 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
578 /* LENNARD-JONES DISPERSION/REPULSION */
580 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
581 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
583 fscal = _mm_add_ps(felec,fvdw);
585 /* Calculate temporary vectorial force */
586 tx = _mm_mul_ps(fscal,dx00);
587 ty = _mm_mul_ps(fscal,dy00);
588 tz = _mm_mul_ps(fscal,dz00);
590 /* Update vectorial force */
591 fix0 = _mm_add_ps(fix0,tx);
592 fiy0 = _mm_add_ps(fiy0,ty);
593 fiz0 = _mm_add_ps(fiz0,tz);
595 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
596 f+j_coord_offsetC,f+j_coord_offsetD,
599 /* Inner loop uses 47 flops */
605 /* Get j neighbor index, and coordinate index */
611 /* Sign of each element will be negative for non-real atoms.
612 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
613 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
615 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
616 jnrA = (jnrA>=0) ? jnrA : 0;
617 jnrB = (jnrB>=0) ? jnrB : 0;
618 jnrC = (jnrC>=0) ? jnrC : 0;
619 jnrD = (jnrD>=0) ? jnrD : 0;
621 j_coord_offsetA = DIM*jnrA;
622 j_coord_offsetB = DIM*jnrB;
623 j_coord_offsetC = DIM*jnrC;
624 j_coord_offsetD = DIM*jnrD;
626 /* load j atom coordinates */
627 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
628 x+j_coord_offsetC,x+j_coord_offsetD,
631 /* Calculate displacement vector */
632 dx00 = _mm_sub_ps(ix0,jx0);
633 dy00 = _mm_sub_ps(iy0,jy0);
634 dz00 = _mm_sub_ps(iz0,jz0);
636 /* Calculate squared distance and things based on it */
637 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
639 rinv00 = gmx_mm_invsqrt_ps(rsq00);
641 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
643 /* Load parameters for j particles */
644 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
645 charge+jnrC+0,charge+jnrD+0);
646 vdwjidx0A = 2*vdwtype[jnrA+0];
647 vdwjidx0B = 2*vdwtype[jnrB+0];
648 vdwjidx0C = 2*vdwtype[jnrC+0];
649 vdwjidx0D = 2*vdwtype[jnrD+0];
651 /**************************
652 * CALCULATE INTERACTIONS *
653 **************************/
655 r00 = _mm_mul_ps(rsq00,rinv00);
656 r00 = _mm_andnot_ps(dummy_mask,r00);
658 /* Compute parameters for interactions between i and j atoms */
659 qq00 = _mm_mul_ps(iq0,jq0);
660 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
661 vdwparam+vdwioffset0+vdwjidx0B,
662 vdwparam+vdwioffset0+vdwjidx0C,
663 vdwparam+vdwioffset0+vdwjidx0D,
666 /* Calculate table index by multiplying r with table scale and truncate to integer */
667 rt = _mm_mul_ps(r00,vftabscale);
668 vfitab = _mm_cvttps_epi32(rt);
669 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
670 vfitab = _mm_slli_epi32(vfitab,2);
672 /* CUBIC SPLINE TABLE ELECTROSTATICS */
673 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
674 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
675 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
676 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
677 _MM_TRANSPOSE4_PS(Y,F,G,H);
678 Heps = _mm_mul_ps(vfeps,H);
679 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
680 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
681 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
683 /* LENNARD-JONES DISPERSION/REPULSION */
685 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
686 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
688 fscal = _mm_add_ps(felec,fvdw);
690 fscal = _mm_andnot_ps(dummy_mask,fscal);
692 /* Calculate temporary vectorial force */
693 tx = _mm_mul_ps(fscal,dx00);
694 ty = _mm_mul_ps(fscal,dy00);
695 tz = _mm_mul_ps(fscal,dz00);
697 /* Update vectorial force */
698 fix0 = _mm_add_ps(fix0,tx);
699 fiy0 = _mm_add_ps(fiy0,ty);
700 fiz0 = _mm_add_ps(fiz0,tz);
702 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
703 f+j_coord_offsetC,f+j_coord_offsetD,
706 /* Inner loop uses 48 flops */
709 /* End of innermost loop */
711 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
712 f+i_coord_offset,fshift+i_shift_offset);
714 /* Increment number of inner iterations */
715 inneriter += j_index_end - j_index_start;
717 /* Outer loop uses 10 flops */
720 /* Increment number of outer iterations */
723 /* Update outer/inner flops */
725 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*10 + inneriter*48);