2 * Note: this file was generated by the Gromacs sse4_1_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_sse4_1_single.h"
34 #include "kernelutil_x86_sse4_1_single.h"
37 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwCSTab_GeomP1P1_VF_sse4_1_single
38 * Electrostatics interaction: Coulomb
39 * VdW interaction: CubicSplineTable
40 * Geometry: Particle-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecCoul_VdwCSTab_GeomP1P1_VF_sse4_1_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 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 tx,ty,tz,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;
74 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
77 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
80 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
81 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
83 __m128i ifour = _mm_set1_epi32(4);
84 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
86 __m128 dummy_mask,cutoff_mask;
87 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
88 __m128 one = _mm_set1_ps(1.0);
89 __m128 two = _mm_set1_ps(2.0);
95 jindex = nlist->jindex;
97 shiftidx = nlist->shift;
99 shiftvec = fr->shift_vec[0];
100 fshift = fr->fshift[0];
101 facel = _mm_set1_ps(fr->epsfac);
102 charge = mdatoms->chargeA;
103 nvdwtype = fr->ntype;
105 vdwtype = mdatoms->typeA;
107 vftab = kernel_data->table_vdw->data;
108 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
110 /* Avoid stupid compiler warnings */
111 jnrA = jnrB = jnrC = jnrD = 0;
120 for(iidx=0;iidx<4*DIM;iidx++)
125 /* Start outer loop over neighborlists */
126 for(iidx=0; iidx<nri; iidx++)
128 /* Load shift vector for this list */
129 i_shift_offset = DIM*shiftidx[iidx];
131 /* Load limits for loop over neighbors */
132 j_index_start = jindex[iidx];
133 j_index_end = jindex[iidx+1];
135 /* Get outer coordinate index */
137 i_coord_offset = DIM*inr;
139 /* Load i particle coords and add shift vector */
140 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
142 fix0 = _mm_setzero_ps();
143 fiy0 = _mm_setzero_ps();
144 fiz0 = _mm_setzero_ps();
146 /* Load parameters for i particles */
147 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
148 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
150 /* Reset potential sums */
151 velecsum = _mm_setzero_ps();
152 vvdwsum = _mm_setzero_ps();
154 /* Start inner kernel loop */
155 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
158 /* Get j neighbor index, and coordinate index */
163 j_coord_offsetA = DIM*jnrA;
164 j_coord_offsetB = DIM*jnrB;
165 j_coord_offsetC = DIM*jnrC;
166 j_coord_offsetD = DIM*jnrD;
168 /* load j atom coordinates */
169 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
170 x+j_coord_offsetC,x+j_coord_offsetD,
173 /* Calculate displacement vector */
174 dx00 = _mm_sub_ps(ix0,jx0);
175 dy00 = _mm_sub_ps(iy0,jy0);
176 dz00 = _mm_sub_ps(iz0,jz0);
178 /* Calculate squared distance and things based on it */
179 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
181 rinv00 = gmx_mm_invsqrt_ps(rsq00);
183 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
185 /* Load parameters for j particles */
186 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
187 charge+jnrC+0,charge+jnrD+0);
188 vdwjidx0A = 2*vdwtype[jnrA+0];
189 vdwjidx0B = 2*vdwtype[jnrB+0];
190 vdwjidx0C = 2*vdwtype[jnrC+0];
191 vdwjidx0D = 2*vdwtype[jnrD+0];
193 /**************************
194 * CALCULATE INTERACTIONS *
195 **************************/
197 r00 = _mm_mul_ps(rsq00,rinv00);
199 /* Compute parameters for interactions between i and j atoms */
200 qq00 = _mm_mul_ps(iq0,jq0);
201 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
202 vdwparam+vdwioffset0+vdwjidx0B,
203 vdwparam+vdwioffset0+vdwjidx0C,
204 vdwparam+vdwioffset0+vdwjidx0D,
207 /* Calculate table index by multiplying r with table scale and truncate to integer */
208 rt = _mm_mul_ps(r00,vftabscale);
209 vfitab = _mm_cvttps_epi32(rt);
210 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
211 vfitab = _mm_slli_epi32(vfitab,3);
213 /* COULOMB ELECTROSTATICS */
214 velec = _mm_mul_ps(qq00,rinv00);
215 felec = _mm_mul_ps(velec,rinvsq00);
217 /* CUBIC SPLINE TABLE DISPERSION */
218 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
219 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
220 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
221 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
222 _MM_TRANSPOSE4_PS(Y,F,G,H);
223 Heps = _mm_mul_ps(vfeps,H);
224 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
225 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
226 vvdw6 = _mm_mul_ps(c6_00,VV);
227 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
228 fvdw6 = _mm_mul_ps(c6_00,FF);
230 /* CUBIC SPLINE TABLE REPULSION */
231 vfitab = _mm_add_epi32(vfitab,ifour);
232 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
233 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
234 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
235 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
236 _MM_TRANSPOSE4_PS(Y,F,G,H);
237 Heps = _mm_mul_ps(vfeps,H);
238 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
239 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
240 vvdw12 = _mm_mul_ps(c12_00,VV);
241 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
242 fvdw12 = _mm_mul_ps(c12_00,FF);
243 vvdw = _mm_add_ps(vvdw12,vvdw6);
244 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
246 /* Update potential sum for this i atom from the interaction with this j atom. */
247 velecsum = _mm_add_ps(velecsum,velec);
248 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
250 fscal = _mm_add_ps(felec,fvdw);
252 /* Calculate temporary vectorial force */
253 tx = _mm_mul_ps(fscal,dx00);
254 ty = _mm_mul_ps(fscal,dy00);
255 tz = _mm_mul_ps(fscal,dz00);
257 /* Update vectorial force */
258 fix0 = _mm_add_ps(fix0,tx);
259 fiy0 = _mm_add_ps(fiy0,ty);
260 fiz0 = _mm_add_ps(fiz0,tz);
262 fjptrA = f+j_coord_offsetA;
263 fjptrB = f+j_coord_offsetB;
264 fjptrC = f+j_coord_offsetC;
265 fjptrD = f+j_coord_offsetD;
266 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
268 /* Inner loop uses 63 flops */
274 /* Get j neighbor index, and coordinate index */
275 jnrlistA = jjnr[jidx];
276 jnrlistB = jjnr[jidx+1];
277 jnrlistC = jjnr[jidx+2];
278 jnrlistD = jjnr[jidx+3];
279 /* Sign of each element will be negative for non-real atoms.
280 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
281 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
283 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
284 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
285 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
286 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
287 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
288 j_coord_offsetA = DIM*jnrA;
289 j_coord_offsetB = DIM*jnrB;
290 j_coord_offsetC = DIM*jnrC;
291 j_coord_offsetD = DIM*jnrD;
293 /* load j atom coordinates */
294 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
295 x+j_coord_offsetC,x+j_coord_offsetD,
298 /* Calculate displacement vector */
299 dx00 = _mm_sub_ps(ix0,jx0);
300 dy00 = _mm_sub_ps(iy0,jy0);
301 dz00 = _mm_sub_ps(iz0,jz0);
303 /* Calculate squared distance and things based on it */
304 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
306 rinv00 = gmx_mm_invsqrt_ps(rsq00);
308 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
310 /* Load parameters for j particles */
311 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
312 charge+jnrC+0,charge+jnrD+0);
313 vdwjidx0A = 2*vdwtype[jnrA+0];
314 vdwjidx0B = 2*vdwtype[jnrB+0];
315 vdwjidx0C = 2*vdwtype[jnrC+0];
316 vdwjidx0D = 2*vdwtype[jnrD+0];
318 /**************************
319 * CALCULATE INTERACTIONS *
320 **************************/
322 r00 = _mm_mul_ps(rsq00,rinv00);
323 r00 = _mm_andnot_ps(dummy_mask,r00);
325 /* Compute parameters for interactions between i and j atoms */
326 qq00 = _mm_mul_ps(iq0,jq0);
327 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
328 vdwparam+vdwioffset0+vdwjidx0B,
329 vdwparam+vdwioffset0+vdwjidx0C,
330 vdwparam+vdwioffset0+vdwjidx0D,
333 /* Calculate table index by multiplying r with table scale and truncate to integer */
334 rt = _mm_mul_ps(r00,vftabscale);
335 vfitab = _mm_cvttps_epi32(rt);
336 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
337 vfitab = _mm_slli_epi32(vfitab,3);
339 /* COULOMB ELECTROSTATICS */
340 velec = _mm_mul_ps(qq00,rinv00);
341 felec = _mm_mul_ps(velec,rinvsq00);
343 /* CUBIC SPLINE TABLE DISPERSION */
344 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
345 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
346 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
347 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
348 _MM_TRANSPOSE4_PS(Y,F,G,H);
349 Heps = _mm_mul_ps(vfeps,H);
350 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
351 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
352 vvdw6 = _mm_mul_ps(c6_00,VV);
353 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
354 fvdw6 = _mm_mul_ps(c6_00,FF);
356 /* CUBIC SPLINE TABLE REPULSION */
357 vfitab = _mm_add_epi32(vfitab,ifour);
358 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
359 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
360 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
361 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
362 _MM_TRANSPOSE4_PS(Y,F,G,H);
363 Heps = _mm_mul_ps(vfeps,H);
364 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
365 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
366 vvdw12 = _mm_mul_ps(c12_00,VV);
367 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
368 fvdw12 = _mm_mul_ps(c12_00,FF);
369 vvdw = _mm_add_ps(vvdw12,vvdw6);
370 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
372 /* Update potential sum for this i atom from the interaction with this j atom. */
373 velec = _mm_andnot_ps(dummy_mask,velec);
374 velecsum = _mm_add_ps(velecsum,velec);
375 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
376 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
378 fscal = _mm_add_ps(felec,fvdw);
380 fscal = _mm_andnot_ps(dummy_mask,fscal);
382 /* Calculate temporary vectorial force */
383 tx = _mm_mul_ps(fscal,dx00);
384 ty = _mm_mul_ps(fscal,dy00);
385 tz = _mm_mul_ps(fscal,dz00);
387 /* Update vectorial force */
388 fix0 = _mm_add_ps(fix0,tx);
389 fiy0 = _mm_add_ps(fiy0,ty);
390 fiz0 = _mm_add_ps(fiz0,tz);
392 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
393 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
394 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
395 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
396 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
398 /* Inner loop uses 64 flops */
401 /* End of innermost loop */
403 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
404 f+i_coord_offset,fshift+i_shift_offset);
407 /* Update potential energies */
408 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
409 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
411 /* Increment number of inner iterations */
412 inneriter += j_index_end - j_index_start;
414 /* Outer loop uses 9 flops */
417 /* Increment number of outer iterations */
420 /* Update outer/inner flops */
422 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*64);
425 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwCSTab_GeomP1P1_F_sse4_1_single
426 * Electrostatics interaction: Coulomb
427 * VdW interaction: CubicSplineTable
428 * Geometry: Particle-Particle
429 * Calculate force/pot: Force
432 nb_kernel_ElecCoul_VdwCSTab_GeomP1P1_F_sse4_1_single
433 (t_nblist * gmx_restrict nlist,
434 rvec * gmx_restrict xx,
435 rvec * gmx_restrict ff,
436 t_forcerec * gmx_restrict fr,
437 t_mdatoms * gmx_restrict mdatoms,
438 nb_kernel_data_t * gmx_restrict kernel_data,
439 t_nrnb * gmx_restrict nrnb)
441 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
442 * just 0 for non-waters.
443 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
444 * jnr indices corresponding to data put in the four positions in the SIMD register.
446 int i_shift_offset,i_coord_offset,outeriter,inneriter;
447 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
448 int jnrA,jnrB,jnrC,jnrD;
449 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
450 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
451 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
453 real *shiftvec,*fshift,*x,*f;
454 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
456 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
458 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
459 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
460 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
461 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
462 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
465 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
468 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
469 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
471 __m128i ifour = _mm_set1_epi32(4);
472 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
474 __m128 dummy_mask,cutoff_mask;
475 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
476 __m128 one = _mm_set1_ps(1.0);
477 __m128 two = _mm_set1_ps(2.0);
483 jindex = nlist->jindex;
485 shiftidx = nlist->shift;
487 shiftvec = fr->shift_vec[0];
488 fshift = fr->fshift[0];
489 facel = _mm_set1_ps(fr->epsfac);
490 charge = mdatoms->chargeA;
491 nvdwtype = fr->ntype;
493 vdwtype = mdatoms->typeA;
495 vftab = kernel_data->table_vdw->data;
496 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
498 /* Avoid stupid compiler warnings */
499 jnrA = jnrB = jnrC = jnrD = 0;
508 for(iidx=0;iidx<4*DIM;iidx++)
513 /* Start outer loop over neighborlists */
514 for(iidx=0; iidx<nri; iidx++)
516 /* Load shift vector for this list */
517 i_shift_offset = DIM*shiftidx[iidx];
519 /* Load limits for loop over neighbors */
520 j_index_start = jindex[iidx];
521 j_index_end = jindex[iidx+1];
523 /* Get outer coordinate index */
525 i_coord_offset = DIM*inr;
527 /* Load i particle coords and add shift vector */
528 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
530 fix0 = _mm_setzero_ps();
531 fiy0 = _mm_setzero_ps();
532 fiz0 = _mm_setzero_ps();
534 /* Load parameters for i particles */
535 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
536 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
538 /* Start inner kernel loop */
539 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
542 /* Get j neighbor index, and coordinate index */
547 j_coord_offsetA = DIM*jnrA;
548 j_coord_offsetB = DIM*jnrB;
549 j_coord_offsetC = DIM*jnrC;
550 j_coord_offsetD = DIM*jnrD;
552 /* load j atom coordinates */
553 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
554 x+j_coord_offsetC,x+j_coord_offsetD,
557 /* Calculate displacement vector */
558 dx00 = _mm_sub_ps(ix0,jx0);
559 dy00 = _mm_sub_ps(iy0,jy0);
560 dz00 = _mm_sub_ps(iz0,jz0);
562 /* Calculate squared distance and things based on it */
563 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
565 rinv00 = gmx_mm_invsqrt_ps(rsq00);
567 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
569 /* Load parameters for j particles */
570 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
571 charge+jnrC+0,charge+jnrD+0);
572 vdwjidx0A = 2*vdwtype[jnrA+0];
573 vdwjidx0B = 2*vdwtype[jnrB+0];
574 vdwjidx0C = 2*vdwtype[jnrC+0];
575 vdwjidx0D = 2*vdwtype[jnrD+0];
577 /**************************
578 * CALCULATE INTERACTIONS *
579 **************************/
581 r00 = _mm_mul_ps(rsq00,rinv00);
583 /* Compute parameters for interactions between i and j atoms */
584 qq00 = _mm_mul_ps(iq0,jq0);
585 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
586 vdwparam+vdwioffset0+vdwjidx0B,
587 vdwparam+vdwioffset0+vdwjidx0C,
588 vdwparam+vdwioffset0+vdwjidx0D,
591 /* Calculate table index by multiplying r with table scale and truncate to integer */
592 rt = _mm_mul_ps(r00,vftabscale);
593 vfitab = _mm_cvttps_epi32(rt);
594 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
595 vfitab = _mm_slli_epi32(vfitab,3);
597 /* COULOMB ELECTROSTATICS */
598 velec = _mm_mul_ps(qq00,rinv00);
599 felec = _mm_mul_ps(velec,rinvsq00);
601 /* CUBIC SPLINE TABLE DISPERSION */
602 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
603 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
604 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
605 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
606 _MM_TRANSPOSE4_PS(Y,F,G,H);
607 Heps = _mm_mul_ps(vfeps,H);
608 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
609 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
610 fvdw6 = _mm_mul_ps(c6_00,FF);
612 /* CUBIC SPLINE TABLE REPULSION */
613 vfitab = _mm_add_epi32(vfitab,ifour);
614 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
615 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
616 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
617 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
618 _MM_TRANSPOSE4_PS(Y,F,G,H);
619 Heps = _mm_mul_ps(vfeps,H);
620 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
621 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
622 fvdw12 = _mm_mul_ps(c12_00,FF);
623 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
625 fscal = _mm_add_ps(felec,fvdw);
627 /* Calculate temporary vectorial force */
628 tx = _mm_mul_ps(fscal,dx00);
629 ty = _mm_mul_ps(fscal,dy00);
630 tz = _mm_mul_ps(fscal,dz00);
632 /* Update vectorial force */
633 fix0 = _mm_add_ps(fix0,tx);
634 fiy0 = _mm_add_ps(fiy0,ty);
635 fiz0 = _mm_add_ps(fiz0,tz);
637 fjptrA = f+j_coord_offsetA;
638 fjptrB = f+j_coord_offsetB;
639 fjptrC = f+j_coord_offsetC;
640 fjptrD = f+j_coord_offsetD;
641 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
643 /* Inner loop uses 54 flops */
649 /* Get j neighbor index, and coordinate index */
650 jnrlistA = jjnr[jidx];
651 jnrlistB = jjnr[jidx+1];
652 jnrlistC = jjnr[jidx+2];
653 jnrlistD = jjnr[jidx+3];
654 /* Sign of each element will be negative for non-real atoms.
655 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
656 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
658 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
659 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
660 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
661 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
662 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
663 j_coord_offsetA = DIM*jnrA;
664 j_coord_offsetB = DIM*jnrB;
665 j_coord_offsetC = DIM*jnrC;
666 j_coord_offsetD = DIM*jnrD;
668 /* load j atom coordinates */
669 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
670 x+j_coord_offsetC,x+j_coord_offsetD,
673 /* Calculate displacement vector */
674 dx00 = _mm_sub_ps(ix0,jx0);
675 dy00 = _mm_sub_ps(iy0,jy0);
676 dz00 = _mm_sub_ps(iz0,jz0);
678 /* Calculate squared distance and things based on it */
679 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
681 rinv00 = gmx_mm_invsqrt_ps(rsq00);
683 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
685 /* Load parameters for j particles */
686 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
687 charge+jnrC+0,charge+jnrD+0);
688 vdwjidx0A = 2*vdwtype[jnrA+0];
689 vdwjidx0B = 2*vdwtype[jnrB+0];
690 vdwjidx0C = 2*vdwtype[jnrC+0];
691 vdwjidx0D = 2*vdwtype[jnrD+0];
693 /**************************
694 * CALCULATE INTERACTIONS *
695 **************************/
697 r00 = _mm_mul_ps(rsq00,rinv00);
698 r00 = _mm_andnot_ps(dummy_mask,r00);
700 /* Compute parameters for interactions between i and j atoms */
701 qq00 = _mm_mul_ps(iq0,jq0);
702 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
703 vdwparam+vdwioffset0+vdwjidx0B,
704 vdwparam+vdwioffset0+vdwjidx0C,
705 vdwparam+vdwioffset0+vdwjidx0D,
708 /* Calculate table index by multiplying r with table scale and truncate to integer */
709 rt = _mm_mul_ps(r00,vftabscale);
710 vfitab = _mm_cvttps_epi32(rt);
711 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
712 vfitab = _mm_slli_epi32(vfitab,3);
714 /* COULOMB ELECTROSTATICS */
715 velec = _mm_mul_ps(qq00,rinv00);
716 felec = _mm_mul_ps(velec,rinvsq00);
718 /* CUBIC SPLINE TABLE DISPERSION */
719 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
720 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
721 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
722 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
723 _MM_TRANSPOSE4_PS(Y,F,G,H);
724 Heps = _mm_mul_ps(vfeps,H);
725 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
726 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
727 fvdw6 = _mm_mul_ps(c6_00,FF);
729 /* CUBIC SPLINE TABLE REPULSION */
730 vfitab = _mm_add_epi32(vfitab,ifour);
731 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
732 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
733 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
734 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
735 _MM_TRANSPOSE4_PS(Y,F,G,H);
736 Heps = _mm_mul_ps(vfeps,H);
737 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
738 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
739 fvdw12 = _mm_mul_ps(c12_00,FF);
740 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
742 fscal = _mm_add_ps(felec,fvdw);
744 fscal = _mm_andnot_ps(dummy_mask,fscal);
746 /* Calculate temporary vectorial force */
747 tx = _mm_mul_ps(fscal,dx00);
748 ty = _mm_mul_ps(fscal,dy00);
749 tz = _mm_mul_ps(fscal,dz00);
751 /* Update vectorial force */
752 fix0 = _mm_add_ps(fix0,tx);
753 fiy0 = _mm_add_ps(fiy0,ty);
754 fiz0 = _mm_add_ps(fiz0,tz);
756 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
757 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
758 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
759 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
760 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
762 /* Inner loop uses 55 flops */
765 /* End of innermost loop */
767 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
768 f+i_coord_offset,fshift+i_shift_offset);
770 /* Increment number of inner iterations */
771 inneriter += j_index_end - j_index_start;
773 /* Outer loop uses 7 flops */
776 /* Increment number of outer iterations */
779 /* Update outer/inner flops */
781 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*55);