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_ElecCSTab_VdwLJ_GeomW3P1_VF_sse4_1_single
38 * Electrostatics interaction: CubicSplineTable
39 * VdW interaction: LennardJones
40 * Geometry: Water3-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecCSTab_VdwLJ_GeomW3P1_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;
72 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
74 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
75 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
76 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
77 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
78 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
79 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
80 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
83 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
86 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
87 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
89 __m128i ifour = _mm_set1_epi32(4);
90 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
92 __m128 dummy_mask,cutoff_mask;
93 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
94 __m128 one = _mm_set1_ps(1.0);
95 __m128 two = _mm_set1_ps(2.0);
101 jindex = nlist->jindex;
103 shiftidx = nlist->shift;
105 shiftvec = fr->shift_vec[0];
106 fshift = fr->fshift[0];
107 facel = _mm_set1_ps(fr->epsfac);
108 charge = mdatoms->chargeA;
109 nvdwtype = fr->ntype;
111 vdwtype = mdatoms->typeA;
113 vftab = kernel_data->table_elec->data;
114 vftabscale = _mm_set1_ps(kernel_data->table_elec->scale);
116 /* Setup water-specific parameters */
117 inr = nlist->iinr[0];
118 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
119 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
120 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
121 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
123 /* Avoid stupid compiler warnings */
124 jnrA = jnrB = jnrC = jnrD = 0;
133 for(iidx=0;iidx<4*DIM;iidx++)
138 /* Start outer loop over neighborlists */
139 for(iidx=0; iidx<nri; iidx++)
141 /* Load shift vector for this list */
142 i_shift_offset = DIM*shiftidx[iidx];
144 /* Load limits for loop over neighbors */
145 j_index_start = jindex[iidx];
146 j_index_end = jindex[iidx+1];
148 /* Get outer coordinate index */
150 i_coord_offset = DIM*inr;
152 /* Load i particle coords and add shift vector */
153 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
154 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
156 fix0 = _mm_setzero_ps();
157 fiy0 = _mm_setzero_ps();
158 fiz0 = _mm_setzero_ps();
159 fix1 = _mm_setzero_ps();
160 fiy1 = _mm_setzero_ps();
161 fiz1 = _mm_setzero_ps();
162 fix2 = _mm_setzero_ps();
163 fiy2 = _mm_setzero_ps();
164 fiz2 = _mm_setzero_ps();
166 /* Reset potential sums */
167 velecsum = _mm_setzero_ps();
168 vvdwsum = _mm_setzero_ps();
170 /* Start inner kernel loop */
171 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
174 /* Get j neighbor index, and coordinate index */
179 j_coord_offsetA = DIM*jnrA;
180 j_coord_offsetB = DIM*jnrB;
181 j_coord_offsetC = DIM*jnrC;
182 j_coord_offsetD = DIM*jnrD;
184 /* load j atom coordinates */
185 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
186 x+j_coord_offsetC,x+j_coord_offsetD,
189 /* Calculate displacement vector */
190 dx00 = _mm_sub_ps(ix0,jx0);
191 dy00 = _mm_sub_ps(iy0,jy0);
192 dz00 = _mm_sub_ps(iz0,jz0);
193 dx10 = _mm_sub_ps(ix1,jx0);
194 dy10 = _mm_sub_ps(iy1,jy0);
195 dz10 = _mm_sub_ps(iz1,jz0);
196 dx20 = _mm_sub_ps(ix2,jx0);
197 dy20 = _mm_sub_ps(iy2,jy0);
198 dz20 = _mm_sub_ps(iz2,jz0);
200 /* Calculate squared distance and things based on it */
201 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
202 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
203 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
205 rinv00 = gmx_mm_invsqrt_ps(rsq00);
206 rinv10 = gmx_mm_invsqrt_ps(rsq10);
207 rinv20 = gmx_mm_invsqrt_ps(rsq20);
209 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
211 /* Load parameters for j particles */
212 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
213 charge+jnrC+0,charge+jnrD+0);
214 vdwjidx0A = 2*vdwtype[jnrA+0];
215 vdwjidx0B = 2*vdwtype[jnrB+0];
216 vdwjidx0C = 2*vdwtype[jnrC+0];
217 vdwjidx0D = 2*vdwtype[jnrD+0];
219 fjx0 = _mm_setzero_ps();
220 fjy0 = _mm_setzero_ps();
221 fjz0 = _mm_setzero_ps();
223 /**************************
224 * CALCULATE INTERACTIONS *
225 **************************/
227 r00 = _mm_mul_ps(rsq00,rinv00);
229 /* Compute parameters for interactions between i and j atoms */
230 qq00 = _mm_mul_ps(iq0,jq0);
231 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
232 vdwparam+vdwioffset0+vdwjidx0B,
233 vdwparam+vdwioffset0+vdwjidx0C,
234 vdwparam+vdwioffset0+vdwjidx0D,
237 /* Calculate table index by multiplying r with table scale and truncate to integer */
238 rt = _mm_mul_ps(r00,vftabscale);
239 vfitab = _mm_cvttps_epi32(rt);
240 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
241 vfitab = _mm_slli_epi32(vfitab,2);
243 /* CUBIC SPLINE TABLE ELECTROSTATICS */
244 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
245 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
246 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
247 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
248 _MM_TRANSPOSE4_PS(Y,F,G,H);
249 Heps = _mm_mul_ps(vfeps,H);
250 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
251 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
252 velec = _mm_mul_ps(qq00,VV);
253 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
254 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
256 /* LENNARD-JONES DISPERSION/REPULSION */
258 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
259 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
260 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
261 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
262 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
264 /* Update potential sum for this i atom from the interaction with this j atom. */
265 velecsum = _mm_add_ps(velecsum,velec);
266 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
268 fscal = _mm_add_ps(felec,fvdw);
270 /* Calculate temporary vectorial force */
271 tx = _mm_mul_ps(fscal,dx00);
272 ty = _mm_mul_ps(fscal,dy00);
273 tz = _mm_mul_ps(fscal,dz00);
275 /* Update vectorial force */
276 fix0 = _mm_add_ps(fix0,tx);
277 fiy0 = _mm_add_ps(fiy0,ty);
278 fiz0 = _mm_add_ps(fiz0,tz);
280 fjx0 = _mm_add_ps(fjx0,tx);
281 fjy0 = _mm_add_ps(fjy0,ty);
282 fjz0 = _mm_add_ps(fjz0,tz);
284 /**************************
285 * CALCULATE INTERACTIONS *
286 **************************/
288 r10 = _mm_mul_ps(rsq10,rinv10);
290 /* Compute parameters for interactions between i and j atoms */
291 qq10 = _mm_mul_ps(iq1,jq0);
293 /* Calculate table index by multiplying r with table scale and truncate to integer */
294 rt = _mm_mul_ps(r10,vftabscale);
295 vfitab = _mm_cvttps_epi32(rt);
296 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
297 vfitab = _mm_slli_epi32(vfitab,2);
299 /* CUBIC SPLINE TABLE ELECTROSTATICS */
300 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
301 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
302 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
303 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
304 _MM_TRANSPOSE4_PS(Y,F,G,H);
305 Heps = _mm_mul_ps(vfeps,H);
306 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
307 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
308 velec = _mm_mul_ps(qq10,VV);
309 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
310 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
312 /* Update potential sum for this i atom from the interaction with this j atom. */
313 velecsum = _mm_add_ps(velecsum,velec);
317 /* Calculate temporary vectorial force */
318 tx = _mm_mul_ps(fscal,dx10);
319 ty = _mm_mul_ps(fscal,dy10);
320 tz = _mm_mul_ps(fscal,dz10);
322 /* Update vectorial force */
323 fix1 = _mm_add_ps(fix1,tx);
324 fiy1 = _mm_add_ps(fiy1,ty);
325 fiz1 = _mm_add_ps(fiz1,tz);
327 fjx0 = _mm_add_ps(fjx0,tx);
328 fjy0 = _mm_add_ps(fjy0,ty);
329 fjz0 = _mm_add_ps(fjz0,tz);
331 /**************************
332 * CALCULATE INTERACTIONS *
333 **************************/
335 r20 = _mm_mul_ps(rsq20,rinv20);
337 /* Compute parameters for interactions between i and j atoms */
338 qq20 = _mm_mul_ps(iq2,jq0);
340 /* Calculate table index by multiplying r with table scale and truncate to integer */
341 rt = _mm_mul_ps(r20,vftabscale);
342 vfitab = _mm_cvttps_epi32(rt);
343 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
344 vfitab = _mm_slli_epi32(vfitab,2);
346 /* CUBIC SPLINE TABLE ELECTROSTATICS */
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 velec = _mm_mul_ps(qq20,VV);
356 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
357 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
359 /* Update potential sum for this i atom from the interaction with this j atom. */
360 velecsum = _mm_add_ps(velecsum,velec);
364 /* Calculate temporary vectorial force */
365 tx = _mm_mul_ps(fscal,dx20);
366 ty = _mm_mul_ps(fscal,dy20);
367 tz = _mm_mul_ps(fscal,dz20);
369 /* Update vectorial force */
370 fix2 = _mm_add_ps(fix2,tx);
371 fiy2 = _mm_add_ps(fiy2,ty);
372 fiz2 = _mm_add_ps(fiz2,tz);
374 fjx0 = _mm_add_ps(fjx0,tx);
375 fjy0 = _mm_add_ps(fjy0,ty);
376 fjz0 = _mm_add_ps(fjz0,tz);
378 fjptrA = f+j_coord_offsetA;
379 fjptrB = f+j_coord_offsetB;
380 fjptrC = f+j_coord_offsetC;
381 fjptrD = f+j_coord_offsetD;
383 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
385 /* Inner loop uses 142 flops */
391 /* Get j neighbor index, and coordinate index */
392 jnrlistA = jjnr[jidx];
393 jnrlistB = jjnr[jidx+1];
394 jnrlistC = jjnr[jidx+2];
395 jnrlistD = jjnr[jidx+3];
396 /* Sign of each element will be negative for non-real atoms.
397 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
398 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
400 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
401 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
402 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
403 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
404 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
405 j_coord_offsetA = DIM*jnrA;
406 j_coord_offsetB = DIM*jnrB;
407 j_coord_offsetC = DIM*jnrC;
408 j_coord_offsetD = DIM*jnrD;
410 /* load j atom coordinates */
411 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
412 x+j_coord_offsetC,x+j_coord_offsetD,
415 /* Calculate displacement vector */
416 dx00 = _mm_sub_ps(ix0,jx0);
417 dy00 = _mm_sub_ps(iy0,jy0);
418 dz00 = _mm_sub_ps(iz0,jz0);
419 dx10 = _mm_sub_ps(ix1,jx0);
420 dy10 = _mm_sub_ps(iy1,jy0);
421 dz10 = _mm_sub_ps(iz1,jz0);
422 dx20 = _mm_sub_ps(ix2,jx0);
423 dy20 = _mm_sub_ps(iy2,jy0);
424 dz20 = _mm_sub_ps(iz2,jz0);
426 /* Calculate squared distance and things based on it */
427 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
428 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
429 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
431 rinv00 = gmx_mm_invsqrt_ps(rsq00);
432 rinv10 = gmx_mm_invsqrt_ps(rsq10);
433 rinv20 = gmx_mm_invsqrt_ps(rsq20);
435 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
437 /* Load parameters for j particles */
438 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
439 charge+jnrC+0,charge+jnrD+0);
440 vdwjidx0A = 2*vdwtype[jnrA+0];
441 vdwjidx0B = 2*vdwtype[jnrB+0];
442 vdwjidx0C = 2*vdwtype[jnrC+0];
443 vdwjidx0D = 2*vdwtype[jnrD+0];
445 fjx0 = _mm_setzero_ps();
446 fjy0 = _mm_setzero_ps();
447 fjz0 = _mm_setzero_ps();
449 /**************************
450 * CALCULATE INTERACTIONS *
451 **************************/
453 r00 = _mm_mul_ps(rsq00,rinv00);
454 r00 = _mm_andnot_ps(dummy_mask,r00);
456 /* Compute parameters for interactions between i and j atoms */
457 qq00 = _mm_mul_ps(iq0,jq0);
458 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
459 vdwparam+vdwioffset0+vdwjidx0B,
460 vdwparam+vdwioffset0+vdwjidx0C,
461 vdwparam+vdwioffset0+vdwjidx0D,
464 /* Calculate table index by multiplying r with table scale and truncate to integer */
465 rt = _mm_mul_ps(r00,vftabscale);
466 vfitab = _mm_cvttps_epi32(rt);
467 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
468 vfitab = _mm_slli_epi32(vfitab,2);
470 /* CUBIC SPLINE TABLE ELECTROSTATICS */
471 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
472 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
473 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
474 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
475 _MM_TRANSPOSE4_PS(Y,F,G,H);
476 Heps = _mm_mul_ps(vfeps,H);
477 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
478 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
479 velec = _mm_mul_ps(qq00,VV);
480 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
481 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
483 /* LENNARD-JONES DISPERSION/REPULSION */
485 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
486 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
487 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
488 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
489 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
491 /* Update potential sum for this i atom from the interaction with this j atom. */
492 velec = _mm_andnot_ps(dummy_mask,velec);
493 velecsum = _mm_add_ps(velecsum,velec);
494 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
495 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
497 fscal = _mm_add_ps(felec,fvdw);
499 fscal = _mm_andnot_ps(dummy_mask,fscal);
501 /* Calculate temporary vectorial force */
502 tx = _mm_mul_ps(fscal,dx00);
503 ty = _mm_mul_ps(fscal,dy00);
504 tz = _mm_mul_ps(fscal,dz00);
506 /* Update vectorial force */
507 fix0 = _mm_add_ps(fix0,tx);
508 fiy0 = _mm_add_ps(fiy0,ty);
509 fiz0 = _mm_add_ps(fiz0,tz);
511 fjx0 = _mm_add_ps(fjx0,tx);
512 fjy0 = _mm_add_ps(fjy0,ty);
513 fjz0 = _mm_add_ps(fjz0,tz);
515 /**************************
516 * CALCULATE INTERACTIONS *
517 **************************/
519 r10 = _mm_mul_ps(rsq10,rinv10);
520 r10 = _mm_andnot_ps(dummy_mask,r10);
522 /* Compute parameters for interactions between i and j atoms */
523 qq10 = _mm_mul_ps(iq1,jq0);
525 /* Calculate table index by multiplying r with table scale and truncate to integer */
526 rt = _mm_mul_ps(r10,vftabscale);
527 vfitab = _mm_cvttps_epi32(rt);
528 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
529 vfitab = _mm_slli_epi32(vfitab,2);
531 /* CUBIC SPLINE TABLE ELECTROSTATICS */
532 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
533 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
534 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
535 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
536 _MM_TRANSPOSE4_PS(Y,F,G,H);
537 Heps = _mm_mul_ps(vfeps,H);
538 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
539 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
540 velec = _mm_mul_ps(qq10,VV);
541 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
542 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
544 /* Update potential sum for this i atom from the interaction with this j atom. */
545 velec = _mm_andnot_ps(dummy_mask,velec);
546 velecsum = _mm_add_ps(velecsum,velec);
550 fscal = _mm_andnot_ps(dummy_mask,fscal);
552 /* Calculate temporary vectorial force */
553 tx = _mm_mul_ps(fscal,dx10);
554 ty = _mm_mul_ps(fscal,dy10);
555 tz = _mm_mul_ps(fscal,dz10);
557 /* Update vectorial force */
558 fix1 = _mm_add_ps(fix1,tx);
559 fiy1 = _mm_add_ps(fiy1,ty);
560 fiz1 = _mm_add_ps(fiz1,tz);
562 fjx0 = _mm_add_ps(fjx0,tx);
563 fjy0 = _mm_add_ps(fjy0,ty);
564 fjz0 = _mm_add_ps(fjz0,tz);
566 /**************************
567 * CALCULATE INTERACTIONS *
568 **************************/
570 r20 = _mm_mul_ps(rsq20,rinv20);
571 r20 = _mm_andnot_ps(dummy_mask,r20);
573 /* Compute parameters for interactions between i and j atoms */
574 qq20 = _mm_mul_ps(iq2,jq0);
576 /* Calculate table index by multiplying r with table scale and truncate to integer */
577 rt = _mm_mul_ps(r20,vftabscale);
578 vfitab = _mm_cvttps_epi32(rt);
579 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
580 vfitab = _mm_slli_epi32(vfitab,2);
582 /* CUBIC SPLINE TABLE ELECTROSTATICS */
583 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
584 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
585 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
586 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
587 _MM_TRANSPOSE4_PS(Y,F,G,H);
588 Heps = _mm_mul_ps(vfeps,H);
589 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
590 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
591 velec = _mm_mul_ps(qq20,VV);
592 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
593 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
595 /* Update potential sum for this i atom from the interaction with this j atom. */
596 velec = _mm_andnot_ps(dummy_mask,velec);
597 velecsum = _mm_add_ps(velecsum,velec);
601 fscal = _mm_andnot_ps(dummy_mask,fscal);
603 /* Calculate temporary vectorial force */
604 tx = _mm_mul_ps(fscal,dx20);
605 ty = _mm_mul_ps(fscal,dy20);
606 tz = _mm_mul_ps(fscal,dz20);
608 /* Update vectorial force */
609 fix2 = _mm_add_ps(fix2,tx);
610 fiy2 = _mm_add_ps(fiy2,ty);
611 fiz2 = _mm_add_ps(fiz2,tz);
613 fjx0 = _mm_add_ps(fjx0,tx);
614 fjy0 = _mm_add_ps(fjy0,ty);
615 fjz0 = _mm_add_ps(fjz0,tz);
617 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
618 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
619 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
620 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
622 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
624 /* Inner loop uses 145 flops */
627 /* End of innermost loop */
629 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
630 f+i_coord_offset,fshift+i_shift_offset);
633 /* Update potential energies */
634 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
635 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
637 /* Increment number of inner iterations */
638 inneriter += j_index_end - j_index_start;
640 /* Outer loop uses 20 flops */
643 /* Increment number of outer iterations */
646 /* Update outer/inner flops */
648 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*145);
651 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwLJ_GeomW3P1_F_sse4_1_single
652 * Electrostatics interaction: CubicSplineTable
653 * VdW interaction: LennardJones
654 * Geometry: Water3-Particle
655 * Calculate force/pot: Force
658 nb_kernel_ElecCSTab_VdwLJ_GeomW3P1_F_sse4_1_single
659 (t_nblist * gmx_restrict nlist,
660 rvec * gmx_restrict xx,
661 rvec * gmx_restrict ff,
662 t_forcerec * gmx_restrict fr,
663 t_mdatoms * gmx_restrict mdatoms,
664 nb_kernel_data_t * gmx_restrict kernel_data,
665 t_nrnb * gmx_restrict nrnb)
667 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
668 * just 0 for non-waters.
669 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
670 * jnr indices corresponding to data put in the four positions in the SIMD register.
672 int i_shift_offset,i_coord_offset,outeriter,inneriter;
673 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
674 int jnrA,jnrB,jnrC,jnrD;
675 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
676 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
677 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
679 real *shiftvec,*fshift,*x,*f;
680 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
682 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
684 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
686 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
688 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
689 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
690 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
691 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
692 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
693 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
694 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
697 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
700 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
701 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
703 __m128i ifour = _mm_set1_epi32(4);
704 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
706 __m128 dummy_mask,cutoff_mask;
707 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
708 __m128 one = _mm_set1_ps(1.0);
709 __m128 two = _mm_set1_ps(2.0);
715 jindex = nlist->jindex;
717 shiftidx = nlist->shift;
719 shiftvec = fr->shift_vec[0];
720 fshift = fr->fshift[0];
721 facel = _mm_set1_ps(fr->epsfac);
722 charge = mdatoms->chargeA;
723 nvdwtype = fr->ntype;
725 vdwtype = mdatoms->typeA;
727 vftab = kernel_data->table_elec->data;
728 vftabscale = _mm_set1_ps(kernel_data->table_elec->scale);
730 /* Setup water-specific parameters */
731 inr = nlist->iinr[0];
732 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
733 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
734 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
735 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
737 /* Avoid stupid compiler warnings */
738 jnrA = jnrB = jnrC = jnrD = 0;
747 for(iidx=0;iidx<4*DIM;iidx++)
752 /* Start outer loop over neighborlists */
753 for(iidx=0; iidx<nri; iidx++)
755 /* Load shift vector for this list */
756 i_shift_offset = DIM*shiftidx[iidx];
758 /* Load limits for loop over neighbors */
759 j_index_start = jindex[iidx];
760 j_index_end = jindex[iidx+1];
762 /* Get outer coordinate index */
764 i_coord_offset = DIM*inr;
766 /* Load i particle coords and add shift vector */
767 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
768 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
770 fix0 = _mm_setzero_ps();
771 fiy0 = _mm_setzero_ps();
772 fiz0 = _mm_setzero_ps();
773 fix1 = _mm_setzero_ps();
774 fiy1 = _mm_setzero_ps();
775 fiz1 = _mm_setzero_ps();
776 fix2 = _mm_setzero_ps();
777 fiy2 = _mm_setzero_ps();
778 fiz2 = _mm_setzero_ps();
780 /* Start inner kernel loop */
781 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
784 /* Get j neighbor index, and coordinate index */
789 j_coord_offsetA = DIM*jnrA;
790 j_coord_offsetB = DIM*jnrB;
791 j_coord_offsetC = DIM*jnrC;
792 j_coord_offsetD = DIM*jnrD;
794 /* load j atom coordinates */
795 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
796 x+j_coord_offsetC,x+j_coord_offsetD,
799 /* Calculate displacement vector */
800 dx00 = _mm_sub_ps(ix0,jx0);
801 dy00 = _mm_sub_ps(iy0,jy0);
802 dz00 = _mm_sub_ps(iz0,jz0);
803 dx10 = _mm_sub_ps(ix1,jx0);
804 dy10 = _mm_sub_ps(iy1,jy0);
805 dz10 = _mm_sub_ps(iz1,jz0);
806 dx20 = _mm_sub_ps(ix2,jx0);
807 dy20 = _mm_sub_ps(iy2,jy0);
808 dz20 = _mm_sub_ps(iz2,jz0);
810 /* Calculate squared distance and things based on it */
811 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
812 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
813 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
815 rinv00 = gmx_mm_invsqrt_ps(rsq00);
816 rinv10 = gmx_mm_invsqrt_ps(rsq10);
817 rinv20 = gmx_mm_invsqrt_ps(rsq20);
819 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
821 /* Load parameters for j particles */
822 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
823 charge+jnrC+0,charge+jnrD+0);
824 vdwjidx0A = 2*vdwtype[jnrA+0];
825 vdwjidx0B = 2*vdwtype[jnrB+0];
826 vdwjidx0C = 2*vdwtype[jnrC+0];
827 vdwjidx0D = 2*vdwtype[jnrD+0];
829 fjx0 = _mm_setzero_ps();
830 fjy0 = _mm_setzero_ps();
831 fjz0 = _mm_setzero_ps();
833 /**************************
834 * CALCULATE INTERACTIONS *
835 **************************/
837 r00 = _mm_mul_ps(rsq00,rinv00);
839 /* Compute parameters for interactions between i and j atoms */
840 qq00 = _mm_mul_ps(iq0,jq0);
841 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
842 vdwparam+vdwioffset0+vdwjidx0B,
843 vdwparam+vdwioffset0+vdwjidx0C,
844 vdwparam+vdwioffset0+vdwjidx0D,
847 /* Calculate table index by multiplying r with table scale and truncate to integer */
848 rt = _mm_mul_ps(r00,vftabscale);
849 vfitab = _mm_cvttps_epi32(rt);
850 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
851 vfitab = _mm_slli_epi32(vfitab,2);
853 /* CUBIC SPLINE TABLE ELECTROSTATICS */
854 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
855 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
856 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
857 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
858 _MM_TRANSPOSE4_PS(Y,F,G,H);
859 Heps = _mm_mul_ps(vfeps,H);
860 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
861 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
862 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
864 /* LENNARD-JONES DISPERSION/REPULSION */
866 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
867 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
869 fscal = _mm_add_ps(felec,fvdw);
871 /* Calculate temporary vectorial force */
872 tx = _mm_mul_ps(fscal,dx00);
873 ty = _mm_mul_ps(fscal,dy00);
874 tz = _mm_mul_ps(fscal,dz00);
876 /* Update vectorial force */
877 fix0 = _mm_add_ps(fix0,tx);
878 fiy0 = _mm_add_ps(fiy0,ty);
879 fiz0 = _mm_add_ps(fiz0,tz);
881 fjx0 = _mm_add_ps(fjx0,tx);
882 fjy0 = _mm_add_ps(fjy0,ty);
883 fjz0 = _mm_add_ps(fjz0,tz);
885 /**************************
886 * CALCULATE INTERACTIONS *
887 **************************/
889 r10 = _mm_mul_ps(rsq10,rinv10);
891 /* Compute parameters for interactions between i and j atoms */
892 qq10 = _mm_mul_ps(iq1,jq0);
894 /* Calculate table index by multiplying r with table scale and truncate to integer */
895 rt = _mm_mul_ps(r10,vftabscale);
896 vfitab = _mm_cvttps_epi32(rt);
897 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
898 vfitab = _mm_slli_epi32(vfitab,2);
900 /* CUBIC SPLINE TABLE ELECTROSTATICS */
901 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
902 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
903 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
904 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
905 _MM_TRANSPOSE4_PS(Y,F,G,H);
906 Heps = _mm_mul_ps(vfeps,H);
907 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
908 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
909 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
913 /* Calculate temporary vectorial force */
914 tx = _mm_mul_ps(fscal,dx10);
915 ty = _mm_mul_ps(fscal,dy10);
916 tz = _mm_mul_ps(fscal,dz10);
918 /* Update vectorial force */
919 fix1 = _mm_add_ps(fix1,tx);
920 fiy1 = _mm_add_ps(fiy1,ty);
921 fiz1 = _mm_add_ps(fiz1,tz);
923 fjx0 = _mm_add_ps(fjx0,tx);
924 fjy0 = _mm_add_ps(fjy0,ty);
925 fjz0 = _mm_add_ps(fjz0,tz);
927 /**************************
928 * CALCULATE INTERACTIONS *
929 **************************/
931 r20 = _mm_mul_ps(rsq20,rinv20);
933 /* Compute parameters for interactions between i and j atoms */
934 qq20 = _mm_mul_ps(iq2,jq0);
936 /* Calculate table index by multiplying r with table scale and truncate to integer */
937 rt = _mm_mul_ps(r20,vftabscale);
938 vfitab = _mm_cvttps_epi32(rt);
939 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
940 vfitab = _mm_slli_epi32(vfitab,2);
942 /* CUBIC SPLINE TABLE ELECTROSTATICS */
943 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
944 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
945 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
946 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
947 _MM_TRANSPOSE4_PS(Y,F,G,H);
948 Heps = _mm_mul_ps(vfeps,H);
949 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
950 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
951 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
955 /* Calculate temporary vectorial force */
956 tx = _mm_mul_ps(fscal,dx20);
957 ty = _mm_mul_ps(fscal,dy20);
958 tz = _mm_mul_ps(fscal,dz20);
960 /* Update vectorial force */
961 fix2 = _mm_add_ps(fix2,tx);
962 fiy2 = _mm_add_ps(fiy2,ty);
963 fiz2 = _mm_add_ps(fiz2,tz);
965 fjx0 = _mm_add_ps(fjx0,tx);
966 fjy0 = _mm_add_ps(fjy0,ty);
967 fjz0 = _mm_add_ps(fjz0,tz);
969 fjptrA = f+j_coord_offsetA;
970 fjptrB = f+j_coord_offsetB;
971 fjptrC = f+j_coord_offsetC;
972 fjptrD = f+j_coord_offsetD;
974 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
976 /* Inner loop uses 125 flops */
982 /* Get j neighbor index, and coordinate index */
983 jnrlistA = jjnr[jidx];
984 jnrlistB = jjnr[jidx+1];
985 jnrlistC = jjnr[jidx+2];
986 jnrlistD = jjnr[jidx+3];
987 /* Sign of each element will be negative for non-real atoms.
988 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
989 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
991 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
992 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
993 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
994 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
995 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
996 j_coord_offsetA = DIM*jnrA;
997 j_coord_offsetB = DIM*jnrB;
998 j_coord_offsetC = DIM*jnrC;
999 j_coord_offsetD = DIM*jnrD;
1001 /* load j atom coordinates */
1002 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1003 x+j_coord_offsetC,x+j_coord_offsetD,
1006 /* Calculate displacement vector */
1007 dx00 = _mm_sub_ps(ix0,jx0);
1008 dy00 = _mm_sub_ps(iy0,jy0);
1009 dz00 = _mm_sub_ps(iz0,jz0);
1010 dx10 = _mm_sub_ps(ix1,jx0);
1011 dy10 = _mm_sub_ps(iy1,jy0);
1012 dz10 = _mm_sub_ps(iz1,jz0);
1013 dx20 = _mm_sub_ps(ix2,jx0);
1014 dy20 = _mm_sub_ps(iy2,jy0);
1015 dz20 = _mm_sub_ps(iz2,jz0);
1017 /* Calculate squared distance and things based on it */
1018 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1019 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1020 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1022 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1023 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1024 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1026 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1028 /* Load parameters for j particles */
1029 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1030 charge+jnrC+0,charge+jnrD+0);
1031 vdwjidx0A = 2*vdwtype[jnrA+0];
1032 vdwjidx0B = 2*vdwtype[jnrB+0];
1033 vdwjidx0C = 2*vdwtype[jnrC+0];
1034 vdwjidx0D = 2*vdwtype[jnrD+0];
1036 fjx0 = _mm_setzero_ps();
1037 fjy0 = _mm_setzero_ps();
1038 fjz0 = _mm_setzero_ps();
1040 /**************************
1041 * CALCULATE INTERACTIONS *
1042 **************************/
1044 r00 = _mm_mul_ps(rsq00,rinv00);
1045 r00 = _mm_andnot_ps(dummy_mask,r00);
1047 /* Compute parameters for interactions between i and j atoms */
1048 qq00 = _mm_mul_ps(iq0,jq0);
1049 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1050 vdwparam+vdwioffset0+vdwjidx0B,
1051 vdwparam+vdwioffset0+vdwjidx0C,
1052 vdwparam+vdwioffset0+vdwjidx0D,
1055 /* Calculate table index by multiplying r with table scale and truncate to integer */
1056 rt = _mm_mul_ps(r00,vftabscale);
1057 vfitab = _mm_cvttps_epi32(rt);
1058 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1059 vfitab = _mm_slli_epi32(vfitab,2);
1061 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1062 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1063 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1064 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1065 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1066 _MM_TRANSPOSE4_PS(Y,F,G,H);
1067 Heps = _mm_mul_ps(vfeps,H);
1068 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1069 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1070 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
1072 /* LENNARD-JONES DISPERSION/REPULSION */
1074 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1075 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1077 fscal = _mm_add_ps(felec,fvdw);
1079 fscal = _mm_andnot_ps(dummy_mask,fscal);
1081 /* Calculate temporary vectorial force */
1082 tx = _mm_mul_ps(fscal,dx00);
1083 ty = _mm_mul_ps(fscal,dy00);
1084 tz = _mm_mul_ps(fscal,dz00);
1086 /* Update vectorial force */
1087 fix0 = _mm_add_ps(fix0,tx);
1088 fiy0 = _mm_add_ps(fiy0,ty);
1089 fiz0 = _mm_add_ps(fiz0,tz);
1091 fjx0 = _mm_add_ps(fjx0,tx);
1092 fjy0 = _mm_add_ps(fjy0,ty);
1093 fjz0 = _mm_add_ps(fjz0,tz);
1095 /**************************
1096 * CALCULATE INTERACTIONS *
1097 **************************/
1099 r10 = _mm_mul_ps(rsq10,rinv10);
1100 r10 = _mm_andnot_ps(dummy_mask,r10);
1102 /* Compute parameters for interactions between i and j atoms */
1103 qq10 = _mm_mul_ps(iq1,jq0);
1105 /* Calculate table index by multiplying r with table scale and truncate to integer */
1106 rt = _mm_mul_ps(r10,vftabscale);
1107 vfitab = _mm_cvttps_epi32(rt);
1108 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1109 vfitab = _mm_slli_epi32(vfitab,2);
1111 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1112 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1113 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1114 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1115 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1116 _MM_TRANSPOSE4_PS(Y,F,G,H);
1117 Heps = _mm_mul_ps(vfeps,H);
1118 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1119 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1120 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
1124 fscal = _mm_andnot_ps(dummy_mask,fscal);
1126 /* Calculate temporary vectorial force */
1127 tx = _mm_mul_ps(fscal,dx10);
1128 ty = _mm_mul_ps(fscal,dy10);
1129 tz = _mm_mul_ps(fscal,dz10);
1131 /* Update vectorial force */
1132 fix1 = _mm_add_ps(fix1,tx);
1133 fiy1 = _mm_add_ps(fiy1,ty);
1134 fiz1 = _mm_add_ps(fiz1,tz);
1136 fjx0 = _mm_add_ps(fjx0,tx);
1137 fjy0 = _mm_add_ps(fjy0,ty);
1138 fjz0 = _mm_add_ps(fjz0,tz);
1140 /**************************
1141 * CALCULATE INTERACTIONS *
1142 **************************/
1144 r20 = _mm_mul_ps(rsq20,rinv20);
1145 r20 = _mm_andnot_ps(dummy_mask,r20);
1147 /* Compute parameters for interactions between i and j atoms */
1148 qq20 = _mm_mul_ps(iq2,jq0);
1150 /* Calculate table index by multiplying r with table scale and truncate to integer */
1151 rt = _mm_mul_ps(r20,vftabscale);
1152 vfitab = _mm_cvttps_epi32(rt);
1153 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1154 vfitab = _mm_slli_epi32(vfitab,2);
1156 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1157 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1158 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1159 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1160 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1161 _MM_TRANSPOSE4_PS(Y,F,G,H);
1162 Heps = _mm_mul_ps(vfeps,H);
1163 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1164 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1165 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
1169 fscal = _mm_andnot_ps(dummy_mask,fscal);
1171 /* Calculate temporary vectorial force */
1172 tx = _mm_mul_ps(fscal,dx20);
1173 ty = _mm_mul_ps(fscal,dy20);
1174 tz = _mm_mul_ps(fscal,dz20);
1176 /* Update vectorial force */
1177 fix2 = _mm_add_ps(fix2,tx);
1178 fiy2 = _mm_add_ps(fiy2,ty);
1179 fiz2 = _mm_add_ps(fiz2,tz);
1181 fjx0 = _mm_add_ps(fjx0,tx);
1182 fjy0 = _mm_add_ps(fjy0,ty);
1183 fjz0 = _mm_add_ps(fjz0,tz);
1185 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1186 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1187 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1188 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1190 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1192 /* Inner loop uses 128 flops */
1195 /* End of innermost loop */
1197 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1198 f+i_coord_offset,fshift+i_shift_offset);
1200 /* Increment number of inner iterations */
1201 inneriter += j_index_end - j_index_start;
1203 /* Outer loop uses 18 flops */
1206 /* Increment number of outer iterations */
1209 /* Update outer/inner flops */
1211 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*128);