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_VdwCSTab_GeomW3P1_VF_sse4_1_single
38 * Electrostatics interaction: CubicSplineTable
39 * VdW interaction: CubicSplineTable
40 * Geometry: Water3-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecCSTab_VdwCSTab_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_vdw->data;
114 vftabscale = _mm_set1_ps(kernel_data->table_elec_vdw->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 /* Load parameters for j particles */
210 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
211 charge+jnrC+0,charge+jnrD+0);
212 vdwjidx0A = 2*vdwtype[jnrA+0];
213 vdwjidx0B = 2*vdwtype[jnrB+0];
214 vdwjidx0C = 2*vdwtype[jnrC+0];
215 vdwjidx0D = 2*vdwtype[jnrD+0];
217 fjx0 = _mm_setzero_ps();
218 fjy0 = _mm_setzero_ps();
219 fjz0 = _mm_setzero_ps();
221 /**************************
222 * CALCULATE INTERACTIONS *
223 **************************/
225 r00 = _mm_mul_ps(rsq00,rinv00);
227 /* Compute parameters for interactions between i and j atoms */
228 qq00 = _mm_mul_ps(iq0,jq0);
229 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
230 vdwparam+vdwioffset0+vdwjidx0B,
231 vdwparam+vdwioffset0+vdwjidx0C,
232 vdwparam+vdwioffset0+vdwjidx0D,
235 /* Calculate table index by multiplying r with table scale and truncate to integer */
236 rt = _mm_mul_ps(r00,vftabscale);
237 vfitab = _mm_cvttps_epi32(rt);
238 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
239 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
241 /* CUBIC SPLINE TABLE ELECTROSTATICS */
242 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
243 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
244 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
245 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
246 _MM_TRANSPOSE4_PS(Y,F,G,H);
247 Heps = _mm_mul_ps(vfeps,H);
248 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
249 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
250 velec = _mm_mul_ps(qq00,VV);
251 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
252 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
254 /* CUBIC SPLINE TABLE DISPERSION */
255 vfitab = _mm_add_epi32(vfitab,ifour);
256 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
257 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
258 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
259 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
260 _MM_TRANSPOSE4_PS(Y,F,G,H);
261 Heps = _mm_mul_ps(vfeps,H);
262 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
263 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
264 vvdw6 = _mm_mul_ps(c6_00,VV);
265 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
266 fvdw6 = _mm_mul_ps(c6_00,FF);
268 /* CUBIC SPLINE TABLE REPULSION */
269 vfitab = _mm_add_epi32(vfitab,ifour);
270 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
271 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
272 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
273 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
274 _MM_TRANSPOSE4_PS(Y,F,G,H);
275 Heps = _mm_mul_ps(vfeps,H);
276 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
277 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
278 vvdw12 = _mm_mul_ps(c12_00,VV);
279 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
280 fvdw12 = _mm_mul_ps(c12_00,FF);
281 vvdw = _mm_add_ps(vvdw12,vvdw6);
282 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
284 /* Update potential sum for this i atom from the interaction with this j atom. */
285 velecsum = _mm_add_ps(velecsum,velec);
286 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
288 fscal = _mm_add_ps(felec,fvdw);
290 /* Calculate temporary vectorial force */
291 tx = _mm_mul_ps(fscal,dx00);
292 ty = _mm_mul_ps(fscal,dy00);
293 tz = _mm_mul_ps(fscal,dz00);
295 /* Update vectorial force */
296 fix0 = _mm_add_ps(fix0,tx);
297 fiy0 = _mm_add_ps(fiy0,ty);
298 fiz0 = _mm_add_ps(fiz0,tz);
300 fjx0 = _mm_add_ps(fjx0,tx);
301 fjy0 = _mm_add_ps(fjy0,ty);
302 fjz0 = _mm_add_ps(fjz0,tz);
304 /**************************
305 * CALCULATE INTERACTIONS *
306 **************************/
308 r10 = _mm_mul_ps(rsq10,rinv10);
310 /* Compute parameters for interactions between i and j atoms */
311 qq10 = _mm_mul_ps(iq1,jq0);
313 /* Calculate table index by multiplying r with table scale and truncate to integer */
314 rt = _mm_mul_ps(r10,vftabscale);
315 vfitab = _mm_cvttps_epi32(rt);
316 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
317 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
319 /* CUBIC SPLINE TABLE ELECTROSTATICS */
320 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
321 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
322 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
323 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
324 _MM_TRANSPOSE4_PS(Y,F,G,H);
325 Heps = _mm_mul_ps(vfeps,H);
326 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
327 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
328 velec = _mm_mul_ps(qq10,VV);
329 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
330 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
332 /* Update potential sum for this i atom from the interaction with this j atom. */
333 velecsum = _mm_add_ps(velecsum,velec);
337 /* Calculate temporary vectorial force */
338 tx = _mm_mul_ps(fscal,dx10);
339 ty = _mm_mul_ps(fscal,dy10);
340 tz = _mm_mul_ps(fscal,dz10);
342 /* Update vectorial force */
343 fix1 = _mm_add_ps(fix1,tx);
344 fiy1 = _mm_add_ps(fiy1,ty);
345 fiz1 = _mm_add_ps(fiz1,tz);
347 fjx0 = _mm_add_ps(fjx0,tx);
348 fjy0 = _mm_add_ps(fjy0,ty);
349 fjz0 = _mm_add_ps(fjz0,tz);
351 /**************************
352 * CALCULATE INTERACTIONS *
353 **************************/
355 r20 = _mm_mul_ps(rsq20,rinv20);
357 /* Compute parameters for interactions between i and j atoms */
358 qq20 = _mm_mul_ps(iq2,jq0);
360 /* Calculate table index by multiplying r with table scale and truncate to integer */
361 rt = _mm_mul_ps(r20,vftabscale);
362 vfitab = _mm_cvttps_epi32(rt);
363 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
364 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
366 /* CUBIC SPLINE TABLE ELECTROSTATICS */
367 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
368 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
369 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
370 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
371 _MM_TRANSPOSE4_PS(Y,F,G,H);
372 Heps = _mm_mul_ps(vfeps,H);
373 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
374 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
375 velec = _mm_mul_ps(qq20,VV);
376 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
377 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
379 /* Update potential sum for this i atom from the interaction with this j atom. */
380 velecsum = _mm_add_ps(velecsum,velec);
384 /* Calculate temporary vectorial force */
385 tx = _mm_mul_ps(fscal,dx20);
386 ty = _mm_mul_ps(fscal,dy20);
387 tz = _mm_mul_ps(fscal,dz20);
389 /* Update vectorial force */
390 fix2 = _mm_add_ps(fix2,tx);
391 fiy2 = _mm_add_ps(fiy2,ty);
392 fiz2 = _mm_add_ps(fiz2,tz);
394 fjx0 = _mm_add_ps(fjx0,tx);
395 fjy0 = _mm_add_ps(fjy0,ty);
396 fjz0 = _mm_add_ps(fjz0,tz);
398 fjptrA = f+j_coord_offsetA;
399 fjptrB = f+j_coord_offsetB;
400 fjptrC = f+j_coord_offsetC;
401 fjptrD = f+j_coord_offsetD;
403 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
405 /* Inner loop uses 159 flops */
411 /* Get j neighbor index, and coordinate index */
412 jnrlistA = jjnr[jidx];
413 jnrlistB = jjnr[jidx+1];
414 jnrlistC = jjnr[jidx+2];
415 jnrlistD = jjnr[jidx+3];
416 /* Sign of each element will be negative for non-real atoms.
417 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
418 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
420 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
421 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
422 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
423 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
424 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
425 j_coord_offsetA = DIM*jnrA;
426 j_coord_offsetB = DIM*jnrB;
427 j_coord_offsetC = DIM*jnrC;
428 j_coord_offsetD = DIM*jnrD;
430 /* load j atom coordinates */
431 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
432 x+j_coord_offsetC,x+j_coord_offsetD,
435 /* Calculate displacement vector */
436 dx00 = _mm_sub_ps(ix0,jx0);
437 dy00 = _mm_sub_ps(iy0,jy0);
438 dz00 = _mm_sub_ps(iz0,jz0);
439 dx10 = _mm_sub_ps(ix1,jx0);
440 dy10 = _mm_sub_ps(iy1,jy0);
441 dz10 = _mm_sub_ps(iz1,jz0);
442 dx20 = _mm_sub_ps(ix2,jx0);
443 dy20 = _mm_sub_ps(iy2,jy0);
444 dz20 = _mm_sub_ps(iz2,jz0);
446 /* Calculate squared distance and things based on it */
447 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
448 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
449 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
451 rinv00 = gmx_mm_invsqrt_ps(rsq00);
452 rinv10 = gmx_mm_invsqrt_ps(rsq10);
453 rinv20 = gmx_mm_invsqrt_ps(rsq20);
455 /* Load parameters for j particles */
456 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
457 charge+jnrC+0,charge+jnrD+0);
458 vdwjidx0A = 2*vdwtype[jnrA+0];
459 vdwjidx0B = 2*vdwtype[jnrB+0];
460 vdwjidx0C = 2*vdwtype[jnrC+0];
461 vdwjidx0D = 2*vdwtype[jnrD+0];
463 fjx0 = _mm_setzero_ps();
464 fjy0 = _mm_setzero_ps();
465 fjz0 = _mm_setzero_ps();
467 /**************************
468 * CALCULATE INTERACTIONS *
469 **************************/
471 r00 = _mm_mul_ps(rsq00,rinv00);
472 r00 = _mm_andnot_ps(dummy_mask,r00);
474 /* Compute parameters for interactions between i and j atoms */
475 qq00 = _mm_mul_ps(iq0,jq0);
476 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
477 vdwparam+vdwioffset0+vdwjidx0B,
478 vdwparam+vdwioffset0+vdwjidx0C,
479 vdwparam+vdwioffset0+vdwjidx0D,
482 /* Calculate table index by multiplying r with table scale and truncate to integer */
483 rt = _mm_mul_ps(r00,vftabscale);
484 vfitab = _mm_cvttps_epi32(rt);
485 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
486 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
488 /* CUBIC SPLINE TABLE ELECTROSTATICS */
489 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
490 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
491 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
492 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
493 _MM_TRANSPOSE4_PS(Y,F,G,H);
494 Heps = _mm_mul_ps(vfeps,H);
495 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
496 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
497 velec = _mm_mul_ps(qq00,VV);
498 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
499 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
501 /* CUBIC SPLINE TABLE DISPERSION */
502 vfitab = _mm_add_epi32(vfitab,ifour);
503 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
504 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
505 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
506 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
507 _MM_TRANSPOSE4_PS(Y,F,G,H);
508 Heps = _mm_mul_ps(vfeps,H);
509 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
510 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
511 vvdw6 = _mm_mul_ps(c6_00,VV);
512 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
513 fvdw6 = _mm_mul_ps(c6_00,FF);
515 /* CUBIC SPLINE TABLE REPULSION */
516 vfitab = _mm_add_epi32(vfitab,ifour);
517 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
518 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
519 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
520 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
521 _MM_TRANSPOSE4_PS(Y,F,G,H);
522 Heps = _mm_mul_ps(vfeps,H);
523 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
524 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
525 vvdw12 = _mm_mul_ps(c12_00,VV);
526 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
527 fvdw12 = _mm_mul_ps(c12_00,FF);
528 vvdw = _mm_add_ps(vvdw12,vvdw6);
529 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
531 /* Update potential sum for this i atom from the interaction with this j atom. */
532 velec = _mm_andnot_ps(dummy_mask,velec);
533 velecsum = _mm_add_ps(velecsum,velec);
534 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
535 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
537 fscal = _mm_add_ps(felec,fvdw);
539 fscal = _mm_andnot_ps(dummy_mask,fscal);
541 /* Calculate temporary vectorial force */
542 tx = _mm_mul_ps(fscal,dx00);
543 ty = _mm_mul_ps(fscal,dy00);
544 tz = _mm_mul_ps(fscal,dz00);
546 /* Update vectorial force */
547 fix0 = _mm_add_ps(fix0,tx);
548 fiy0 = _mm_add_ps(fiy0,ty);
549 fiz0 = _mm_add_ps(fiz0,tz);
551 fjx0 = _mm_add_ps(fjx0,tx);
552 fjy0 = _mm_add_ps(fjy0,ty);
553 fjz0 = _mm_add_ps(fjz0,tz);
555 /**************************
556 * CALCULATE INTERACTIONS *
557 **************************/
559 r10 = _mm_mul_ps(rsq10,rinv10);
560 r10 = _mm_andnot_ps(dummy_mask,r10);
562 /* Compute parameters for interactions between i and j atoms */
563 qq10 = _mm_mul_ps(iq1,jq0);
565 /* Calculate table index by multiplying r with table scale and truncate to integer */
566 rt = _mm_mul_ps(r10,vftabscale);
567 vfitab = _mm_cvttps_epi32(rt);
568 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
569 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
571 /* CUBIC SPLINE TABLE ELECTROSTATICS */
572 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
573 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
574 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
575 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
576 _MM_TRANSPOSE4_PS(Y,F,G,H);
577 Heps = _mm_mul_ps(vfeps,H);
578 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
579 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
580 velec = _mm_mul_ps(qq10,VV);
581 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
582 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
584 /* Update potential sum for this i atom from the interaction with this j atom. */
585 velec = _mm_andnot_ps(dummy_mask,velec);
586 velecsum = _mm_add_ps(velecsum,velec);
590 fscal = _mm_andnot_ps(dummy_mask,fscal);
592 /* Calculate temporary vectorial force */
593 tx = _mm_mul_ps(fscal,dx10);
594 ty = _mm_mul_ps(fscal,dy10);
595 tz = _mm_mul_ps(fscal,dz10);
597 /* Update vectorial force */
598 fix1 = _mm_add_ps(fix1,tx);
599 fiy1 = _mm_add_ps(fiy1,ty);
600 fiz1 = _mm_add_ps(fiz1,tz);
602 fjx0 = _mm_add_ps(fjx0,tx);
603 fjy0 = _mm_add_ps(fjy0,ty);
604 fjz0 = _mm_add_ps(fjz0,tz);
606 /**************************
607 * CALCULATE INTERACTIONS *
608 **************************/
610 r20 = _mm_mul_ps(rsq20,rinv20);
611 r20 = _mm_andnot_ps(dummy_mask,r20);
613 /* Compute parameters for interactions between i and j atoms */
614 qq20 = _mm_mul_ps(iq2,jq0);
616 /* Calculate table index by multiplying r with table scale and truncate to integer */
617 rt = _mm_mul_ps(r20,vftabscale);
618 vfitab = _mm_cvttps_epi32(rt);
619 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
620 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
622 /* CUBIC SPLINE TABLE ELECTROSTATICS */
623 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
624 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
625 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
626 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
627 _MM_TRANSPOSE4_PS(Y,F,G,H);
628 Heps = _mm_mul_ps(vfeps,H);
629 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
630 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
631 velec = _mm_mul_ps(qq20,VV);
632 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
633 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
635 /* Update potential sum for this i atom from the interaction with this j atom. */
636 velec = _mm_andnot_ps(dummy_mask,velec);
637 velecsum = _mm_add_ps(velecsum,velec);
641 fscal = _mm_andnot_ps(dummy_mask,fscal);
643 /* Calculate temporary vectorial force */
644 tx = _mm_mul_ps(fscal,dx20);
645 ty = _mm_mul_ps(fscal,dy20);
646 tz = _mm_mul_ps(fscal,dz20);
648 /* Update vectorial force */
649 fix2 = _mm_add_ps(fix2,tx);
650 fiy2 = _mm_add_ps(fiy2,ty);
651 fiz2 = _mm_add_ps(fiz2,tz);
653 fjx0 = _mm_add_ps(fjx0,tx);
654 fjy0 = _mm_add_ps(fjy0,ty);
655 fjz0 = _mm_add_ps(fjz0,tz);
657 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
658 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
659 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
660 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
662 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
664 /* Inner loop uses 162 flops */
667 /* End of innermost loop */
669 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
670 f+i_coord_offset,fshift+i_shift_offset);
673 /* Update potential energies */
674 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
675 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
677 /* Increment number of inner iterations */
678 inneriter += j_index_end - j_index_start;
680 /* Outer loop uses 20 flops */
683 /* Increment number of outer iterations */
686 /* Update outer/inner flops */
688 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*162);
691 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_F_sse4_1_single
692 * Electrostatics interaction: CubicSplineTable
693 * VdW interaction: CubicSplineTable
694 * Geometry: Water3-Particle
695 * Calculate force/pot: Force
698 nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_F_sse4_1_single
699 (t_nblist * gmx_restrict nlist,
700 rvec * gmx_restrict xx,
701 rvec * gmx_restrict ff,
702 t_forcerec * gmx_restrict fr,
703 t_mdatoms * gmx_restrict mdatoms,
704 nb_kernel_data_t * gmx_restrict kernel_data,
705 t_nrnb * gmx_restrict nrnb)
707 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
708 * just 0 for non-waters.
709 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
710 * jnr indices corresponding to data put in the four positions in the SIMD register.
712 int i_shift_offset,i_coord_offset,outeriter,inneriter;
713 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
714 int jnrA,jnrB,jnrC,jnrD;
715 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
716 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
717 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
719 real *shiftvec,*fshift,*x,*f;
720 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
722 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
724 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
726 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
728 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
729 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
730 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
731 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
732 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
733 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
734 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
737 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
740 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
741 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
743 __m128i ifour = _mm_set1_epi32(4);
744 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
746 __m128 dummy_mask,cutoff_mask;
747 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
748 __m128 one = _mm_set1_ps(1.0);
749 __m128 two = _mm_set1_ps(2.0);
755 jindex = nlist->jindex;
757 shiftidx = nlist->shift;
759 shiftvec = fr->shift_vec[0];
760 fshift = fr->fshift[0];
761 facel = _mm_set1_ps(fr->epsfac);
762 charge = mdatoms->chargeA;
763 nvdwtype = fr->ntype;
765 vdwtype = mdatoms->typeA;
767 vftab = kernel_data->table_elec_vdw->data;
768 vftabscale = _mm_set1_ps(kernel_data->table_elec_vdw->scale);
770 /* Setup water-specific parameters */
771 inr = nlist->iinr[0];
772 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
773 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
774 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
775 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
777 /* Avoid stupid compiler warnings */
778 jnrA = jnrB = jnrC = jnrD = 0;
787 for(iidx=0;iidx<4*DIM;iidx++)
792 /* Start outer loop over neighborlists */
793 for(iidx=0; iidx<nri; iidx++)
795 /* Load shift vector for this list */
796 i_shift_offset = DIM*shiftidx[iidx];
798 /* Load limits for loop over neighbors */
799 j_index_start = jindex[iidx];
800 j_index_end = jindex[iidx+1];
802 /* Get outer coordinate index */
804 i_coord_offset = DIM*inr;
806 /* Load i particle coords and add shift vector */
807 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
808 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
810 fix0 = _mm_setzero_ps();
811 fiy0 = _mm_setzero_ps();
812 fiz0 = _mm_setzero_ps();
813 fix1 = _mm_setzero_ps();
814 fiy1 = _mm_setzero_ps();
815 fiz1 = _mm_setzero_ps();
816 fix2 = _mm_setzero_ps();
817 fiy2 = _mm_setzero_ps();
818 fiz2 = _mm_setzero_ps();
820 /* Start inner kernel loop */
821 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
824 /* Get j neighbor index, and coordinate index */
829 j_coord_offsetA = DIM*jnrA;
830 j_coord_offsetB = DIM*jnrB;
831 j_coord_offsetC = DIM*jnrC;
832 j_coord_offsetD = DIM*jnrD;
834 /* load j atom coordinates */
835 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
836 x+j_coord_offsetC,x+j_coord_offsetD,
839 /* Calculate displacement vector */
840 dx00 = _mm_sub_ps(ix0,jx0);
841 dy00 = _mm_sub_ps(iy0,jy0);
842 dz00 = _mm_sub_ps(iz0,jz0);
843 dx10 = _mm_sub_ps(ix1,jx0);
844 dy10 = _mm_sub_ps(iy1,jy0);
845 dz10 = _mm_sub_ps(iz1,jz0);
846 dx20 = _mm_sub_ps(ix2,jx0);
847 dy20 = _mm_sub_ps(iy2,jy0);
848 dz20 = _mm_sub_ps(iz2,jz0);
850 /* Calculate squared distance and things based on it */
851 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
852 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
853 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
855 rinv00 = gmx_mm_invsqrt_ps(rsq00);
856 rinv10 = gmx_mm_invsqrt_ps(rsq10);
857 rinv20 = gmx_mm_invsqrt_ps(rsq20);
859 /* Load parameters for j particles */
860 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
861 charge+jnrC+0,charge+jnrD+0);
862 vdwjidx0A = 2*vdwtype[jnrA+0];
863 vdwjidx0B = 2*vdwtype[jnrB+0];
864 vdwjidx0C = 2*vdwtype[jnrC+0];
865 vdwjidx0D = 2*vdwtype[jnrD+0];
867 fjx0 = _mm_setzero_ps();
868 fjy0 = _mm_setzero_ps();
869 fjz0 = _mm_setzero_ps();
871 /**************************
872 * CALCULATE INTERACTIONS *
873 **************************/
875 r00 = _mm_mul_ps(rsq00,rinv00);
877 /* Compute parameters for interactions between i and j atoms */
878 qq00 = _mm_mul_ps(iq0,jq0);
879 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
880 vdwparam+vdwioffset0+vdwjidx0B,
881 vdwparam+vdwioffset0+vdwjidx0C,
882 vdwparam+vdwioffset0+vdwjidx0D,
885 /* Calculate table index by multiplying r with table scale and truncate to integer */
886 rt = _mm_mul_ps(r00,vftabscale);
887 vfitab = _mm_cvttps_epi32(rt);
888 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
889 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
891 /* CUBIC SPLINE TABLE ELECTROSTATICS */
892 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
893 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
894 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
895 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
896 _MM_TRANSPOSE4_PS(Y,F,G,H);
897 Heps = _mm_mul_ps(vfeps,H);
898 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
899 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
900 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
902 /* CUBIC SPLINE TABLE DISPERSION */
903 vfitab = _mm_add_epi32(vfitab,ifour);
904 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
905 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
906 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
907 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
908 _MM_TRANSPOSE4_PS(Y,F,G,H);
909 Heps = _mm_mul_ps(vfeps,H);
910 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
911 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
912 fvdw6 = _mm_mul_ps(c6_00,FF);
914 /* CUBIC SPLINE TABLE REPULSION */
915 vfitab = _mm_add_epi32(vfitab,ifour);
916 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
917 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
918 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
919 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
920 _MM_TRANSPOSE4_PS(Y,F,G,H);
921 Heps = _mm_mul_ps(vfeps,H);
922 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
923 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
924 fvdw12 = _mm_mul_ps(c12_00,FF);
925 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
927 fscal = _mm_add_ps(felec,fvdw);
929 /* Calculate temporary vectorial force */
930 tx = _mm_mul_ps(fscal,dx00);
931 ty = _mm_mul_ps(fscal,dy00);
932 tz = _mm_mul_ps(fscal,dz00);
934 /* Update vectorial force */
935 fix0 = _mm_add_ps(fix0,tx);
936 fiy0 = _mm_add_ps(fiy0,ty);
937 fiz0 = _mm_add_ps(fiz0,tz);
939 fjx0 = _mm_add_ps(fjx0,tx);
940 fjy0 = _mm_add_ps(fjy0,ty);
941 fjz0 = _mm_add_ps(fjz0,tz);
943 /**************************
944 * CALCULATE INTERACTIONS *
945 **************************/
947 r10 = _mm_mul_ps(rsq10,rinv10);
949 /* Compute parameters for interactions between i and j atoms */
950 qq10 = _mm_mul_ps(iq1,jq0);
952 /* Calculate table index by multiplying r with table scale and truncate to integer */
953 rt = _mm_mul_ps(r10,vftabscale);
954 vfitab = _mm_cvttps_epi32(rt);
955 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
956 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
958 /* CUBIC SPLINE TABLE ELECTROSTATICS */
959 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
960 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
961 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
962 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
963 _MM_TRANSPOSE4_PS(Y,F,G,H);
964 Heps = _mm_mul_ps(vfeps,H);
965 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
966 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
967 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
971 /* Calculate temporary vectorial force */
972 tx = _mm_mul_ps(fscal,dx10);
973 ty = _mm_mul_ps(fscal,dy10);
974 tz = _mm_mul_ps(fscal,dz10);
976 /* Update vectorial force */
977 fix1 = _mm_add_ps(fix1,tx);
978 fiy1 = _mm_add_ps(fiy1,ty);
979 fiz1 = _mm_add_ps(fiz1,tz);
981 fjx0 = _mm_add_ps(fjx0,tx);
982 fjy0 = _mm_add_ps(fjy0,ty);
983 fjz0 = _mm_add_ps(fjz0,tz);
985 /**************************
986 * CALCULATE INTERACTIONS *
987 **************************/
989 r20 = _mm_mul_ps(rsq20,rinv20);
991 /* Compute parameters for interactions between i and j atoms */
992 qq20 = _mm_mul_ps(iq2,jq0);
994 /* Calculate table index by multiplying r with table scale and truncate to integer */
995 rt = _mm_mul_ps(r20,vftabscale);
996 vfitab = _mm_cvttps_epi32(rt);
997 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
998 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1000 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1001 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1002 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1003 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1004 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1005 _MM_TRANSPOSE4_PS(Y,F,G,H);
1006 Heps = _mm_mul_ps(vfeps,H);
1007 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1008 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1009 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
1013 /* Calculate temporary vectorial force */
1014 tx = _mm_mul_ps(fscal,dx20);
1015 ty = _mm_mul_ps(fscal,dy20);
1016 tz = _mm_mul_ps(fscal,dz20);
1018 /* Update vectorial force */
1019 fix2 = _mm_add_ps(fix2,tx);
1020 fiy2 = _mm_add_ps(fiy2,ty);
1021 fiz2 = _mm_add_ps(fiz2,tz);
1023 fjx0 = _mm_add_ps(fjx0,tx);
1024 fjy0 = _mm_add_ps(fjy0,ty);
1025 fjz0 = _mm_add_ps(fjz0,tz);
1027 fjptrA = f+j_coord_offsetA;
1028 fjptrB = f+j_coord_offsetB;
1029 fjptrC = f+j_coord_offsetC;
1030 fjptrD = f+j_coord_offsetD;
1032 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1034 /* Inner loop uses 139 flops */
1037 if(jidx<j_index_end)
1040 /* Get j neighbor index, and coordinate index */
1041 jnrlistA = jjnr[jidx];
1042 jnrlistB = jjnr[jidx+1];
1043 jnrlistC = jjnr[jidx+2];
1044 jnrlistD = jjnr[jidx+3];
1045 /* Sign of each element will be negative for non-real atoms.
1046 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1047 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1049 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1050 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1051 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1052 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1053 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1054 j_coord_offsetA = DIM*jnrA;
1055 j_coord_offsetB = DIM*jnrB;
1056 j_coord_offsetC = DIM*jnrC;
1057 j_coord_offsetD = DIM*jnrD;
1059 /* load j atom coordinates */
1060 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1061 x+j_coord_offsetC,x+j_coord_offsetD,
1064 /* Calculate displacement vector */
1065 dx00 = _mm_sub_ps(ix0,jx0);
1066 dy00 = _mm_sub_ps(iy0,jy0);
1067 dz00 = _mm_sub_ps(iz0,jz0);
1068 dx10 = _mm_sub_ps(ix1,jx0);
1069 dy10 = _mm_sub_ps(iy1,jy0);
1070 dz10 = _mm_sub_ps(iz1,jz0);
1071 dx20 = _mm_sub_ps(ix2,jx0);
1072 dy20 = _mm_sub_ps(iy2,jy0);
1073 dz20 = _mm_sub_ps(iz2,jz0);
1075 /* Calculate squared distance and things based on it */
1076 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1077 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1078 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1080 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1081 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1082 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1084 /* Load parameters for j particles */
1085 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1086 charge+jnrC+0,charge+jnrD+0);
1087 vdwjidx0A = 2*vdwtype[jnrA+0];
1088 vdwjidx0B = 2*vdwtype[jnrB+0];
1089 vdwjidx0C = 2*vdwtype[jnrC+0];
1090 vdwjidx0D = 2*vdwtype[jnrD+0];
1092 fjx0 = _mm_setzero_ps();
1093 fjy0 = _mm_setzero_ps();
1094 fjz0 = _mm_setzero_ps();
1096 /**************************
1097 * CALCULATE INTERACTIONS *
1098 **************************/
1100 r00 = _mm_mul_ps(rsq00,rinv00);
1101 r00 = _mm_andnot_ps(dummy_mask,r00);
1103 /* Compute parameters for interactions between i and j atoms */
1104 qq00 = _mm_mul_ps(iq0,jq0);
1105 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1106 vdwparam+vdwioffset0+vdwjidx0B,
1107 vdwparam+vdwioffset0+vdwjidx0C,
1108 vdwparam+vdwioffset0+vdwjidx0D,
1111 /* Calculate table index by multiplying r with table scale and truncate to integer */
1112 rt = _mm_mul_ps(r00,vftabscale);
1113 vfitab = _mm_cvttps_epi32(rt);
1114 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1115 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1117 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1118 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1119 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1120 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1121 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1122 _MM_TRANSPOSE4_PS(Y,F,G,H);
1123 Heps = _mm_mul_ps(vfeps,H);
1124 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1125 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1126 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
1128 /* CUBIC SPLINE TABLE DISPERSION */
1129 vfitab = _mm_add_epi32(vfitab,ifour);
1130 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1131 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1132 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1133 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1134 _MM_TRANSPOSE4_PS(Y,F,G,H);
1135 Heps = _mm_mul_ps(vfeps,H);
1136 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1137 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1138 fvdw6 = _mm_mul_ps(c6_00,FF);
1140 /* CUBIC SPLINE TABLE REPULSION */
1141 vfitab = _mm_add_epi32(vfitab,ifour);
1142 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1143 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1144 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1145 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1146 _MM_TRANSPOSE4_PS(Y,F,G,H);
1147 Heps = _mm_mul_ps(vfeps,H);
1148 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1149 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1150 fvdw12 = _mm_mul_ps(c12_00,FF);
1151 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1153 fscal = _mm_add_ps(felec,fvdw);
1155 fscal = _mm_andnot_ps(dummy_mask,fscal);
1157 /* Calculate temporary vectorial force */
1158 tx = _mm_mul_ps(fscal,dx00);
1159 ty = _mm_mul_ps(fscal,dy00);
1160 tz = _mm_mul_ps(fscal,dz00);
1162 /* Update vectorial force */
1163 fix0 = _mm_add_ps(fix0,tx);
1164 fiy0 = _mm_add_ps(fiy0,ty);
1165 fiz0 = _mm_add_ps(fiz0,tz);
1167 fjx0 = _mm_add_ps(fjx0,tx);
1168 fjy0 = _mm_add_ps(fjy0,ty);
1169 fjz0 = _mm_add_ps(fjz0,tz);
1171 /**************************
1172 * CALCULATE INTERACTIONS *
1173 **************************/
1175 r10 = _mm_mul_ps(rsq10,rinv10);
1176 r10 = _mm_andnot_ps(dummy_mask,r10);
1178 /* Compute parameters for interactions between i and j atoms */
1179 qq10 = _mm_mul_ps(iq1,jq0);
1181 /* Calculate table index by multiplying r with table scale and truncate to integer */
1182 rt = _mm_mul_ps(r10,vftabscale);
1183 vfitab = _mm_cvttps_epi32(rt);
1184 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1185 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1187 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1188 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1189 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1190 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1191 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1192 _MM_TRANSPOSE4_PS(Y,F,G,H);
1193 Heps = _mm_mul_ps(vfeps,H);
1194 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1195 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1196 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
1200 fscal = _mm_andnot_ps(dummy_mask,fscal);
1202 /* Calculate temporary vectorial force */
1203 tx = _mm_mul_ps(fscal,dx10);
1204 ty = _mm_mul_ps(fscal,dy10);
1205 tz = _mm_mul_ps(fscal,dz10);
1207 /* Update vectorial force */
1208 fix1 = _mm_add_ps(fix1,tx);
1209 fiy1 = _mm_add_ps(fiy1,ty);
1210 fiz1 = _mm_add_ps(fiz1,tz);
1212 fjx0 = _mm_add_ps(fjx0,tx);
1213 fjy0 = _mm_add_ps(fjy0,ty);
1214 fjz0 = _mm_add_ps(fjz0,tz);
1216 /**************************
1217 * CALCULATE INTERACTIONS *
1218 **************************/
1220 r20 = _mm_mul_ps(rsq20,rinv20);
1221 r20 = _mm_andnot_ps(dummy_mask,r20);
1223 /* Compute parameters for interactions between i and j atoms */
1224 qq20 = _mm_mul_ps(iq2,jq0);
1226 /* Calculate table index by multiplying r with table scale and truncate to integer */
1227 rt = _mm_mul_ps(r20,vftabscale);
1228 vfitab = _mm_cvttps_epi32(rt);
1229 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1230 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1232 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1233 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1234 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1235 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1236 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1237 _MM_TRANSPOSE4_PS(Y,F,G,H);
1238 Heps = _mm_mul_ps(vfeps,H);
1239 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1240 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1241 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
1245 fscal = _mm_andnot_ps(dummy_mask,fscal);
1247 /* Calculate temporary vectorial force */
1248 tx = _mm_mul_ps(fscal,dx20);
1249 ty = _mm_mul_ps(fscal,dy20);
1250 tz = _mm_mul_ps(fscal,dz20);
1252 /* Update vectorial force */
1253 fix2 = _mm_add_ps(fix2,tx);
1254 fiy2 = _mm_add_ps(fiy2,ty);
1255 fiz2 = _mm_add_ps(fiz2,tz);
1257 fjx0 = _mm_add_ps(fjx0,tx);
1258 fjy0 = _mm_add_ps(fjy0,ty);
1259 fjz0 = _mm_add_ps(fjz0,tz);
1261 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1262 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1263 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1264 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1266 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1268 /* Inner loop uses 142 flops */
1271 /* End of innermost loop */
1273 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1274 f+i_coord_offset,fshift+i_shift_offset);
1276 /* Increment number of inner iterations */
1277 inneriter += j_index_end - j_index_start;
1279 /* Outer loop uses 18 flops */
1282 /* Increment number of outer iterations */
1285 /* Update outer/inner flops */
1287 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*142);