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_ElecRF_VdwCSTab_GeomP1P1_VF_sse4_1_single
38 * Electrostatics interaction: ReactionField
39 * VdW interaction: CubicSplineTable
40 * Geometry: Particle-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecRF_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 krf = _mm_set1_ps(fr->ic->k_rf);
104 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
105 crf = _mm_set1_ps(fr->ic->c_rf);
106 nvdwtype = fr->ntype;
108 vdwtype = mdatoms->typeA;
110 vftab = kernel_data->table_vdw->data;
111 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
113 /* Avoid stupid compiler warnings */
114 jnrA = jnrB = jnrC = jnrD = 0;
123 for(iidx=0;iidx<4*DIM;iidx++)
128 /* Start outer loop over neighborlists */
129 for(iidx=0; iidx<nri; iidx++)
131 /* Load shift vector for this list */
132 i_shift_offset = DIM*shiftidx[iidx];
134 /* Load limits for loop over neighbors */
135 j_index_start = jindex[iidx];
136 j_index_end = jindex[iidx+1];
138 /* Get outer coordinate index */
140 i_coord_offset = DIM*inr;
142 /* Load i particle coords and add shift vector */
143 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
145 fix0 = _mm_setzero_ps();
146 fiy0 = _mm_setzero_ps();
147 fiz0 = _mm_setzero_ps();
149 /* Load parameters for i particles */
150 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
151 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
153 /* Reset potential sums */
154 velecsum = _mm_setzero_ps();
155 vvdwsum = _mm_setzero_ps();
157 /* Start inner kernel loop */
158 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
161 /* Get j neighbor index, and coordinate index */
166 j_coord_offsetA = DIM*jnrA;
167 j_coord_offsetB = DIM*jnrB;
168 j_coord_offsetC = DIM*jnrC;
169 j_coord_offsetD = DIM*jnrD;
171 /* load j atom coordinates */
172 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
173 x+j_coord_offsetC,x+j_coord_offsetD,
176 /* Calculate displacement vector */
177 dx00 = _mm_sub_ps(ix0,jx0);
178 dy00 = _mm_sub_ps(iy0,jy0);
179 dz00 = _mm_sub_ps(iz0,jz0);
181 /* Calculate squared distance and things based on it */
182 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
184 rinv00 = gmx_mm_invsqrt_ps(rsq00);
186 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
188 /* Load parameters for j particles */
189 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
190 charge+jnrC+0,charge+jnrD+0);
191 vdwjidx0A = 2*vdwtype[jnrA+0];
192 vdwjidx0B = 2*vdwtype[jnrB+0];
193 vdwjidx0C = 2*vdwtype[jnrC+0];
194 vdwjidx0D = 2*vdwtype[jnrD+0];
196 /**************************
197 * CALCULATE INTERACTIONS *
198 **************************/
200 r00 = _mm_mul_ps(rsq00,rinv00);
202 /* Compute parameters for interactions between i and j atoms */
203 qq00 = _mm_mul_ps(iq0,jq0);
204 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
205 vdwparam+vdwioffset0+vdwjidx0B,
206 vdwparam+vdwioffset0+vdwjidx0C,
207 vdwparam+vdwioffset0+vdwjidx0D,
210 /* Calculate table index by multiplying r with table scale and truncate to integer */
211 rt = _mm_mul_ps(r00,vftabscale);
212 vfitab = _mm_cvttps_epi32(rt);
213 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
214 vfitab = _mm_slli_epi32(vfitab,3);
216 /* REACTION-FIELD ELECTROSTATICS */
217 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
218 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
220 /* CUBIC SPLINE TABLE DISPERSION */
221 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
222 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
223 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
224 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
225 _MM_TRANSPOSE4_PS(Y,F,G,H);
226 Heps = _mm_mul_ps(vfeps,H);
227 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
228 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
229 vvdw6 = _mm_mul_ps(c6_00,VV);
230 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
231 fvdw6 = _mm_mul_ps(c6_00,FF);
233 /* CUBIC SPLINE TABLE REPULSION */
234 vfitab = _mm_add_epi32(vfitab,ifour);
235 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
236 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
237 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
238 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
239 _MM_TRANSPOSE4_PS(Y,F,G,H);
240 Heps = _mm_mul_ps(vfeps,H);
241 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
242 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
243 vvdw12 = _mm_mul_ps(c12_00,VV);
244 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
245 fvdw12 = _mm_mul_ps(c12_00,FF);
246 vvdw = _mm_add_ps(vvdw12,vvdw6);
247 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
249 /* Update potential sum for this i atom from the interaction with this j atom. */
250 velecsum = _mm_add_ps(velecsum,velec);
251 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
253 fscal = _mm_add_ps(felec,fvdw);
255 /* Calculate temporary vectorial force */
256 tx = _mm_mul_ps(fscal,dx00);
257 ty = _mm_mul_ps(fscal,dy00);
258 tz = _mm_mul_ps(fscal,dz00);
260 /* Update vectorial force */
261 fix0 = _mm_add_ps(fix0,tx);
262 fiy0 = _mm_add_ps(fiy0,ty);
263 fiz0 = _mm_add_ps(fiz0,tz);
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,tx,ty,tz);
271 /* Inner loop uses 67 flops */
277 /* Get j neighbor index, and coordinate index */
278 jnrlistA = jjnr[jidx];
279 jnrlistB = jjnr[jidx+1];
280 jnrlistC = jjnr[jidx+2];
281 jnrlistD = jjnr[jidx+3];
282 /* Sign of each element will be negative for non-real atoms.
283 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
284 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
286 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
287 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
288 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
289 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
290 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
291 j_coord_offsetA = DIM*jnrA;
292 j_coord_offsetB = DIM*jnrB;
293 j_coord_offsetC = DIM*jnrC;
294 j_coord_offsetD = DIM*jnrD;
296 /* load j atom coordinates */
297 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
298 x+j_coord_offsetC,x+j_coord_offsetD,
301 /* Calculate displacement vector */
302 dx00 = _mm_sub_ps(ix0,jx0);
303 dy00 = _mm_sub_ps(iy0,jy0);
304 dz00 = _mm_sub_ps(iz0,jz0);
306 /* Calculate squared distance and things based on it */
307 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
309 rinv00 = gmx_mm_invsqrt_ps(rsq00);
311 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
313 /* Load parameters for j particles */
314 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
315 charge+jnrC+0,charge+jnrD+0);
316 vdwjidx0A = 2*vdwtype[jnrA+0];
317 vdwjidx0B = 2*vdwtype[jnrB+0];
318 vdwjidx0C = 2*vdwtype[jnrC+0];
319 vdwjidx0D = 2*vdwtype[jnrD+0];
321 /**************************
322 * CALCULATE INTERACTIONS *
323 **************************/
325 r00 = _mm_mul_ps(rsq00,rinv00);
326 r00 = _mm_andnot_ps(dummy_mask,r00);
328 /* Compute parameters for interactions between i and j atoms */
329 qq00 = _mm_mul_ps(iq0,jq0);
330 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
331 vdwparam+vdwioffset0+vdwjidx0B,
332 vdwparam+vdwioffset0+vdwjidx0C,
333 vdwparam+vdwioffset0+vdwjidx0D,
336 /* Calculate table index by multiplying r with table scale and truncate to integer */
337 rt = _mm_mul_ps(r00,vftabscale);
338 vfitab = _mm_cvttps_epi32(rt);
339 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
340 vfitab = _mm_slli_epi32(vfitab,3);
342 /* REACTION-FIELD ELECTROSTATICS */
343 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
344 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
346 /* CUBIC SPLINE TABLE DISPERSION */
347 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
348 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
349 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
350 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
351 _MM_TRANSPOSE4_PS(Y,F,G,H);
352 Heps = _mm_mul_ps(vfeps,H);
353 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
354 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
355 vvdw6 = _mm_mul_ps(c6_00,VV);
356 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
357 fvdw6 = _mm_mul_ps(c6_00,FF);
359 /* CUBIC SPLINE TABLE REPULSION */
360 vfitab = _mm_add_epi32(vfitab,ifour);
361 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
362 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
363 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
364 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
365 _MM_TRANSPOSE4_PS(Y,F,G,H);
366 Heps = _mm_mul_ps(vfeps,H);
367 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
368 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
369 vvdw12 = _mm_mul_ps(c12_00,VV);
370 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
371 fvdw12 = _mm_mul_ps(c12_00,FF);
372 vvdw = _mm_add_ps(vvdw12,vvdw6);
373 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
375 /* Update potential sum for this i atom from the interaction with this j atom. */
376 velec = _mm_andnot_ps(dummy_mask,velec);
377 velecsum = _mm_add_ps(velecsum,velec);
378 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
379 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
381 fscal = _mm_add_ps(felec,fvdw);
383 fscal = _mm_andnot_ps(dummy_mask,fscal);
385 /* Calculate temporary vectorial force */
386 tx = _mm_mul_ps(fscal,dx00);
387 ty = _mm_mul_ps(fscal,dy00);
388 tz = _mm_mul_ps(fscal,dz00);
390 /* Update vectorial force */
391 fix0 = _mm_add_ps(fix0,tx);
392 fiy0 = _mm_add_ps(fiy0,ty);
393 fiz0 = _mm_add_ps(fiz0,tz);
395 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
396 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
397 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
398 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
399 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
401 /* Inner loop uses 68 flops */
404 /* End of innermost loop */
406 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
407 f+i_coord_offset,fshift+i_shift_offset);
410 /* Update potential energies */
411 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
412 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
414 /* Increment number of inner iterations */
415 inneriter += j_index_end - j_index_start;
417 /* Outer loop uses 9 flops */
420 /* Increment number of outer iterations */
423 /* Update outer/inner flops */
425 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*68);
428 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwCSTab_GeomP1P1_F_sse4_1_single
429 * Electrostatics interaction: ReactionField
430 * VdW interaction: CubicSplineTable
431 * Geometry: Particle-Particle
432 * Calculate force/pot: Force
435 nb_kernel_ElecRF_VdwCSTab_GeomP1P1_F_sse4_1_single
436 (t_nblist * gmx_restrict nlist,
437 rvec * gmx_restrict xx,
438 rvec * gmx_restrict ff,
439 t_forcerec * gmx_restrict fr,
440 t_mdatoms * gmx_restrict mdatoms,
441 nb_kernel_data_t * gmx_restrict kernel_data,
442 t_nrnb * gmx_restrict nrnb)
444 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
445 * just 0 for non-waters.
446 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
447 * jnr indices corresponding to data put in the four positions in the SIMD register.
449 int i_shift_offset,i_coord_offset,outeriter,inneriter;
450 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
451 int jnrA,jnrB,jnrC,jnrD;
452 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
453 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
454 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
456 real *shiftvec,*fshift,*x,*f;
457 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
459 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
461 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
462 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
463 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
464 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
465 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
468 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
471 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
472 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
474 __m128i ifour = _mm_set1_epi32(4);
475 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
477 __m128 dummy_mask,cutoff_mask;
478 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
479 __m128 one = _mm_set1_ps(1.0);
480 __m128 two = _mm_set1_ps(2.0);
486 jindex = nlist->jindex;
488 shiftidx = nlist->shift;
490 shiftvec = fr->shift_vec[0];
491 fshift = fr->fshift[0];
492 facel = _mm_set1_ps(fr->epsfac);
493 charge = mdatoms->chargeA;
494 krf = _mm_set1_ps(fr->ic->k_rf);
495 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
496 crf = _mm_set1_ps(fr->ic->c_rf);
497 nvdwtype = fr->ntype;
499 vdwtype = mdatoms->typeA;
501 vftab = kernel_data->table_vdw->data;
502 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
504 /* Avoid stupid compiler warnings */
505 jnrA = jnrB = jnrC = jnrD = 0;
514 for(iidx=0;iidx<4*DIM;iidx++)
519 /* Start outer loop over neighborlists */
520 for(iidx=0; iidx<nri; iidx++)
522 /* Load shift vector for this list */
523 i_shift_offset = DIM*shiftidx[iidx];
525 /* Load limits for loop over neighbors */
526 j_index_start = jindex[iidx];
527 j_index_end = jindex[iidx+1];
529 /* Get outer coordinate index */
531 i_coord_offset = DIM*inr;
533 /* Load i particle coords and add shift vector */
534 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
536 fix0 = _mm_setzero_ps();
537 fiy0 = _mm_setzero_ps();
538 fiz0 = _mm_setzero_ps();
540 /* Load parameters for i particles */
541 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
542 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
544 /* Start inner kernel loop */
545 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
548 /* Get j neighbor index, and coordinate index */
553 j_coord_offsetA = DIM*jnrA;
554 j_coord_offsetB = DIM*jnrB;
555 j_coord_offsetC = DIM*jnrC;
556 j_coord_offsetD = DIM*jnrD;
558 /* load j atom coordinates */
559 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
560 x+j_coord_offsetC,x+j_coord_offsetD,
563 /* Calculate displacement vector */
564 dx00 = _mm_sub_ps(ix0,jx0);
565 dy00 = _mm_sub_ps(iy0,jy0);
566 dz00 = _mm_sub_ps(iz0,jz0);
568 /* Calculate squared distance and things based on it */
569 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
571 rinv00 = gmx_mm_invsqrt_ps(rsq00);
573 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
575 /* Load parameters for j particles */
576 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
577 charge+jnrC+0,charge+jnrD+0);
578 vdwjidx0A = 2*vdwtype[jnrA+0];
579 vdwjidx0B = 2*vdwtype[jnrB+0];
580 vdwjidx0C = 2*vdwtype[jnrC+0];
581 vdwjidx0D = 2*vdwtype[jnrD+0];
583 /**************************
584 * CALCULATE INTERACTIONS *
585 **************************/
587 r00 = _mm_mul_ps(rsq00,rinv00);
589 /* Compute parameters for interactions between i and j atoms */
590 qq00 = _mm_mul_ps(iq0,jq0);
591 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
592 vdwparam+vdwioffset0+vdwjidx0B,
593 vdwparam+vdwioffset0+vdwjidx0C,
594 vdwparam+vdwioffset0+vdwjidx0D,
597 /* Calculate table index by multiplying r with table scale and truncate to integer */
598 rt = _mm_mul_ps(r00,vftabscale);
599 vfitab = _mm_cvttps_epi32(rt);
600 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
601 vfitab = _mm_slli_epi32(vfitab,3);
603 /* REACTION-FIELD ELECTROSTATICS */
604 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
606 /* CUBIC SPLINE TABLE DISPERSION */
607 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
608 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
609 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
610 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
611 _MM_TRANSPOSE4_PS(Y,F,G,H);
612 Heps = _mm_mul_ps(vfeps,H);
613 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
614 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
615 fvdw6 = _mm_mul_ps(c6_00,FF);
617 /* CUBIC SPLINE TABLE REPULSION */
618 vfitab = _mm_add_epi32(vfitab,ifour);
619 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
620 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
621 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
622 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
623 _MM_TRANSPOSE4_PS(Y,F,G,H);
624 Heps = _mm_mul_ps(vfeps,H);
625 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
626 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
627 fvdw12 = _mm_mul_ps(c12_00,FF);
628 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
630 fscal = _mm_add_ps(felec,fvdw);
632 /* Calculate temporary vectorial force */
633 tx = _mm_mul_ps(fscal,dx00);
634 ty = _mm_mul_ps(fscal,dy00);
635 tz = _mm_mul_ps(fscal,dz00);
637 /* Update vectorial force */
638 fix0 = _mm_add_ps(fix0,tx);
639 fiy0 = _mm_add_ps(fiy0,ty);
640 fiz0 = _mm_add_ps(fiz0,tz);
642 fjptrA = f+j_coord_offsetA;
643 fjptrB = f+j_coord_offsetB;
644 fjptrC = f+j_coord_offsetC;
645 fjptrD = f+j_coord_offsetD;
646 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
648 /* Inner loop uses 54 flops */
654 /* Get j neighbor index, and coordinate index */
655 jnrlistA = jjnr[jidx];
656 jnrlistB = jjnr[jidx+1];
657 jnrlistC = jjnr[jidx+2];
658 jnrlistD = jjnr[jidx+3];
659 /* Sign of each element will be negative for non-real atoms.
660 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
661 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
663 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
664 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
665 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
666 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
667 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
668 j_coord_offsetA = DIM*jnrA;
669 j_coord_offsetB = DIM*jnrB;
670 j_coord_offsetC = DIM*jnrC;
671 j_coord_offsetD = DIM*jnrD;
673 /* load j atom coordinates */
674 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
675 x+j_coord_offsetC,x+j_coord_offsetD,
678 /* Calculate displacement vector */
679 dx00 = _mm_sub_ps(ix0,jx0);
680 dy00 = _mm_sub_ps(iy0,jy0);
681 dz00 = _mm_sub_ps(iz0,jz0);
683 /* Calculate squared distance and things based on it */
684 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
686 rinv00 = gmx_mm_invsqrt_ps(rsq00);
688 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
690 /* Load parameters for j particles */
691 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
692 charge+jnrC+0,charge+jnrD+0);
693 vdwjidx0A = 2*vdwtype[jnrA+0];
694 vdwjidx0B = 2*vdwtype[jnrB+0];
695 vdwjidx0C = 2*vdwtype[jnrC+0];
696 vdwjidx0D = 2*vdwtype[jnrD+0];
698 /**************************
699 * CALCULATE INTERACTIONS *
700 **************************/
702 r00 = _mm_mul_ps(rsq00,rinv00);
703 r00 = _mm_andnot_ps(dummy_mask,r00);
705 /* Compute parameters for interactions between i and j atoms */
706 qq00 = _mm_mul_ps(iq0,jq0);
707 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
708 vdwparam+vdwioffset0+vdwjidx0B,
709 vdwparam+vdwioffset0+vdwjidx0C,
710 vdwparam+vdwioffset0+vdwjidx0D,
713 /* Calculate table index by multiplying r with table scale and truncate to integer */
714 rt = _mm_mul_ps(r00,vftabscale);
715 vfitab = _mm_cvttps_epi32(rt);
716 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
717 vfitab = _mm_slli_epi32(vfitab,3);
719 /* REACTION-FIELD ELECTROSTATICS */
720 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
722 /* CUBIC SPLINE TABLE DISPERSION */
723 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
724 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
725 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
726 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
727 _MM_TRANSPOSE4_PS(Y,F,G,H);
728 Heps = _mm_mul_ps(vfeps,H);
729 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
730 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
731 fvdw6 = _mm_mul_ps(c6_00,FF);
733 /* CUBIC SPLINE TABLE REPULSION */
734 vfitab = _mm_add_epi32(vfitab,ifour);
735 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
736 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
737 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
738 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
739 _MM_TRANSPOSE4_PS(Y,F,G,H);
740 Heps = _mm_mul_ps(vfeps,H);
741 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
742 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
743 fvdw12 = _mm_mul_ps(c12_00,FF);
744 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
746 fscal = _mm_add_ps(felec,fvdw);
748 fscal = _mm_andnot_ps(dummy_mask,fscal);
750 /* Calculate temporary vectorial force */
751 tx = _mm_mul_ps(fscal,dx00);
752 ty = _mm_mul_ps(fscal,dy00);
753 tz = _mm_mul_ps(fscal,dz00);
755 /* Update vectorial force */
756 fix0 = _mm_add_ps(fix0,tx);
757 fiy0 = _mm_add_ps(fiy0,ty);
758 fiz0 = _mm_add_ps(fiz0,tz);
760 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
761 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
762 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
763 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
764 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
766 /* Inner loop uses 55 flops */
769 /* End of innermost loop */
771 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
772 f+i_coord_offset,fshift+i_shift_offset);
774 /* Increment number of inner iterations */
775 inneriter += j_index_end - j_index_start;
777 /* Outer loop uses 7 flops */
780 /* Increment number of outer iterations */
783 /* Update outer/inner flops */
785 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*55);