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_ElecEw_VdwCSTab_GeomW3P1_VF_sse4_1_single
38 * Electrostatics interaction: Ewald
39 * VdW interaction: CubicSplineTable
40 * Geometry: Water3-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecEw_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;
93 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
95 __m128 dummy_mask,cutoff_mask;
96 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
97 __m128 one = _mm_set1_ps(1.0);
98 __m128 two = _mm_set1_ps(2.0);
104 jindex = nlist->jindex;
106 shiftidx = nlist->shift;
108 shiftvec = fr->shift_vec[0];
109 fshift = fr->fshift[0];
110 facel = _mm_set1_ps(fr->epsfac);
111 charge = mdatoms->chargeA;
112 nvdwtype = fr->ntype;
114 vdwtype = mdatoms->typeA;
116 vftab = kernel_data->table_vdw->data;
117 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
119 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
120 ewtab = fr->ic->tabq_coul_FDV0;
121 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
122 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
124 /* Setup water-specific parameters */
125 inr = nlist->iinr[0];
126 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
127 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
128 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
129 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
131 /* Avoid stupid compiler warnings */
132 jnrA = jnrB = jnrC = jnrD = 0;
141 for(iidx=0;iidx<4*DIM;iidx++)
146 /* Start outer loop over neighborlists */
147 for(iidx=0; iidx<nri; iidx++)
149 /* Load shift vector for this list */
150 i_shift_offset = DIM*shiftidx[iidx];
152 /* Load limits for loop over neighbors */
153 j_index_start = jindex[iidx];
154 j_index_end = jindex[iidx+1];
156 /* Get outer coordinate index */
158 i_coord_offset = DIM*inr;
160 /* Load i particle coords and add shift vector */
161 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
162 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
164 fix0 = _mm_setzero_ps();
165 fiy0 = _mm_setzero_ps();
166 fiz0 = _mm_setzero_ps();
167 fix1 = _mm_setzero_ps();
168 fiy1 = _mm_setzero_ps();
169 fiz1 = _mm_setzero_ps();
170 fix2 = _mm_setzero_ps();
171 fiy2 = _mm_setzero_ps();
172 fiz2 = _mm_setzero_ps();
174 /* Reset potential sums */
175 velecsum = _mm_setzero_ps();
176 vvdwsum = _mm_setzero_ps();
178 /* Start inner kernel loop */
179 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
182 /* Get j neighbor index, and coordinate index */
187 j_coord_offsetA = DIM*jnrA;
188 j_coord_offsetB = DIM*jnrB;
189 j_coord_offsetC = DIM*jnrC;
190 j_coord_offsetD = DIM*jnrD;
192 /* load j atom coordinates */
193 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
194 x+j_coord_offsetC,x+j_coord_offsetD,
197 /* Calculate displacement vector */
198 dx00 = _mm_sub_ps(ix0,jx0);
199 dy00 = _mm_sub_ps(iy0,jy0);
200 dz00 = _mm_sub_ps(iz0,jz0);
201 dx10 = _mm_sub_ps(ix1,jx0);
202 dy10 = _mm_sub_ps(iy1,jy0);
203 dz10 = _mm_sub_ps(iz1,jz0);
204 dx20 = _mm_sub_ps(ix2,jx0);
205 dy20 = _mm_sub_ps(iy2,jy0);
206 dz20 = _mm_sub_ps(iz2,jz0);
208 /* Calculate squared distance and things based on it */
209 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
210 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
211 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
213 rinv00 = gmx_mm_invsqrt_ps(rsq00);
214 rinv10 = gmx_mm_invsqrt_ps(rsq10);
215 rinv20 = gmx_mm_invsqrt_ps(rsq20);
217 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
218 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
219 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
221 /* Load parameters for j particles */
222 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
223 charge+jnrC+0,charge+jnrD+0);
224 vdwjidx0A = 2*vdwtype[jnrA+0];
225 vdwjidx0B = 2*vdwtype[jnrB+0];
226 vdwjidx0C = 2*vdwtype[jnrC+0];
227 vdwjidx0D = 2*vdwtype[jnrD+0];
229 fjx0 = _mm_setzero_ps();
230 fjy0 = _mm_setzero_ps();
231 fjz0 = _mm_setzero_ps();
233 /**************************
234 * CALCULATE INTERACTIONS *
235 **************************/
237 r00 = _mm_mul_ps(rsq00,rinv00);
239 /* Compute parameters for interactions between i and j atoms */
240 qq00 = _mm_mul_ps(iq0,jq0);
241 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
242 vdwparam+vdwioffset0+vdwjidx0B,
243 vdwparam+vdwioffset0+vdwjidx0C,
244 vdwparam+vdwioffset0+vdwjidx0D,
247 /* Calculate table index by multiplying r with table scale and truncate to integer */
248 rt = _mm_mul_ps(r00,vftabscale);
249 vfitab = _mm_cvttps_epi32(rt);
250 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
251 vfitab = _mm_slli_epi32(vfitab,3);
253 /* EWALD ELECTROSTATICS */
255 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
256 ewrt = _mm_mul_ps(r00,ewtabscale);
257 ewitab = _mm_cvttps_epi32(ewrt);
258 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
259 ewitab = _mm_slli_epi32(ewitab,2);
260 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
261 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
262 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
263 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
264 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
265 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
266 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
267 velec = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec));
268 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
270 /* CUBIC SPLINE TABLE DISPERSION */
271 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
272 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
273 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
274 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
275 _MM_TRANSPOSE4_PS(Y,F,G,H);
276 Heps = _mm_mul_ps(vfeps,H);
277 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
278 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
279 vvdw6 = _mm_mul_ps(c6_00,VV);
280 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
281 fvdw6 = _mm_mul_ps(c6_00,FF);
283 /* CUBIC SPLINE TABLE REPULSION */
284 vfitab = _mm_add_epi32(vfitab,ifour);
285 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
286 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
287 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
288 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
289 _MM_TRANSPOSE4_PS(Y,F,G,H);
290 Heps = _mm_mul_ps(vfeps,H);
291 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
292 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
293 vvdw12 = _mm_mul_ps(c12_00,VV);
294 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
295 fvdw12 = _mm_mul_ps(c12_00,FF);
296 vvdw = _mm_add_ps(vvdw12,vvdw6);
297 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
299 /* Update potential sum for this i atom from the interaction with this j atom. */
300 velecsum = _mm_add_ps(velecsum,velec);
301 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
303 fscal = _mm_add_ps(felec,fvdw);
305 /* Calculate temporary vectorial force */
306 tx = _mm_mul_ps(fscal,dx00);
307 ty = _mm_mul_ps(fscal,dy00);
308 tz = _mm_mul_ps(fscal,dz00);
310 /* Update vectorial force */
311 fix0 = _mm_add_ps(fix0,tx);
312 fiy0 = _mm_add_ps(fiy0,ty);
313 fiz0 = _mm_add_ps(fiz0,tz);
315 fjx0 = _mm_add_ps(fjx0,tx);
316 fjy0 = _mm_add_ps(fjy0,ty);
317 fjz0 = _mm_add_ps(fjz0,tz);
319 /**************************
320 * CALCULATE INTERACTIONS *
321 **************************/
323 r10 = _mm_mul_ps(rsq10,rinv10);
325 /* Compute parameters for interactions between i and j atoms */
326 qq10 = _mm_mul_ps(iq1,jq0);
328 /* EWALD ELECTROSTATICS */
330 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
331 ewrt = _mm_mul_ps(r10,ewtabscale);
332 ewitab = _mm_cvttps_epi32(ewrt);
333 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
334 ewitab = _mm_slli_epi32(ewitab,2);
335 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
336 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
337 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
338 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
339 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
340 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
341 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
342 velec = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
343 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
345 /* Update potential sum for this i atom from the interaction with this j atom. */
346 velecsum = _mm_add_ps(velecsum,velec);
350 /* Calculate temporary vectorial force */
351 tx = _mm_mul_ps(fscal,dx10);
352 ty = _mm_mul_ps(fscal,dy10);
353 tz = _mm_mul_ps(fscal,dz10);
355 /* Update vectorial force */
356 fix1 = _mm_add_ps(fix1,tx);
357 fiy1 = _mm_add_ps(fiy1,ty);
358 fiz1 = _mm_add_ps(fiz1,tz);
360 fjx0 = _mm_add_ps(fjx0,tx);
361 fjy0 = _mm_add_ps(fjy0,ty);
362 fjz0 = _mm_add_ps(fjz0,tz);
364 /**************************
365 * CALCULATE INTERACTIONS *
366 **************************/
368 r20 = _mm_mul_ps(rsq20,rinv20);
370 /* Compute parameters for interactions between i and j atoms */
371 qq20 = _mm_mul_ps(iq2,jq0);
373 /* EWALD ELECTROSTATICS */
375 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
376 ewrt = _mm_mul_ps(r20,ewtabscale);
377 ewitab = _mm_cvttps_epi32(ewrt);
378 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
379 ewitab = _mm_slli_epi32(ewitab,2);
380 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
381 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
382 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
383 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
384 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
385 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
386 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
387 velec = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
388 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
390 /* Update potential sum for this i atom from the interaction with this j atom. */
391 velecsum = _mm_add_ps(velecsum,velec);
395 /* Calculate temporary vectorial force */
396 tx = _mm_mul_ps(fscal,dx20);
397 ty = _mm_mul_ps(fscal,dy20);
398 tz = _mm_mul_ps(fscal,dz20);
400 /* Update vectorial force */
401 fix2 = _mm_add_ps(fix2,tx);
402 fiy2 = _mm_add_ps(fiy2,ty);
403 fiz2 = _mm_add_ps(fiz2,tz);
405 fjx0 = _mm_add_ps(fjx0,tx);
406 fjy0 = _mm_add_ps(fjy0,ty);
407 fjz0 = _mm_add_ps(fjz0,tz);
409 fjptrA = f+j_coord_offsetA;
410 fjptrB = f+j_coord_offsetB;
411 fjptrC = f+j_coord_offsetC;
412 fjptrD = f+j_coord_offsetD;
414 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
416 /* Inner loop uses 157 flops */
422 /* Get j neighbor index, and coordinate index */
423 jnrlistA = jjnr[jidx];
424 jnrlistB = jjnr[jidx+1];
425 jnrlistC = jjnr[jidx+2];
426 jnrlistD = jjnr[jidx+3];
427 /* Sign of each element will be negative for non-real atoms.
428 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
429 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
431 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
432 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
433 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
434 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
435 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
436 j_coord_offsetA = DIM*jnrA;
437 j_coord_offsetB = DIM*jnrB;
438 j_coord_offsetC = DIM*jnrC;
439 j_coord_offsetD = DIM*jnrD;
441 /* load j atom coordinates */
442 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
443 x+j_coord_offsetC,x+j_coord_offsetD,
446 /* Calculate displacement vector */
447 dx00 = _mm_sub_ps(ix0,jx0);
448 dy00 = _mm_sub_ps(iy0,jy0);
449 dz00 = _mm_sub_ps(iz0,jz0);
450 dx10 = _mm_sub_ps(ix1,jx0);
451 dy10 = _mm_sub_ps(iy1,jy0);
452 dz10 = _mm_sub_ps(iz1,jz0);
453 dx20 = _mm_sub_ps(ix2,jx0);
454 dy20 = _mm_sub_ps(iy2,jy0);
455 dz20 = _mm_sub_ps(iz2,jz0);
457 /* Calculate squared distance and things based on it */
458 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
459 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
460 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
462 rinv00 = gmx_mm_invsqrt_ps(rsq00);
463 rinv10 = gmx_mm_invsqrt_ps(rsq10);
464 rinv20 = gmx_mm_invsqrt_ps(rsq20);
466 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
467 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
468 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
470 /* Load parameters for j particles */
471 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
472 charge+jnrC+0,charge+jnrD+0);
473 vdwjidx0A = 2*vdwtype[jnrA+0];
474 vdwjidx0B = 2*vdwtype[jnrB+0];
475 vdwjidx0C = 2*vdwtype[jnrC+0];
476 vdwjidx0D = 2*vdwtype[jnrD+0];
478 fjx0 = _mm_setzero_ps();
479 fjy0 = _mm_setzero_ps();
480 fjz0 = _mm_setzero_ps();
482 /**************************
483 * CALCULATE INTERACTIONS *
484 **************************/
486 r00 = _mm_mul_ps(rsq00,rinv00);
487 r00 = _mm_andnot_ps(dummy_mask,r00);
489 /* Compute parameters for interactions between i and j atoms */
490 qq00 = _mm_mul_ps(iq0,jq0);
491 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
492 vdwparam+vdwioffset0+vdwjidx0B,
493 vdwparam+vdwioffset0+vdwjidx0C,
494 vdwparam+vdwioffset0+vdwjidx0D,
497 /* Calculate table index by multiplying r with table scale and truncate to integer */
498 rt = _mm_mul_ps(r00,vftabscale);
499 vfitab = _mm_cvttps_epi32(rt);
500 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
501 vfitab = _mm_slli_epi32(vfitab,3);
503 /* EWALD ELECTROSTATICS */
505 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
506 ewrt = _mm_mul_ps(r00,ewtabscale);
507 ewitab = _mm_cvttps_epi32(ewrt);
508 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
509 ewitab = _mm_slli_epi32(ewitab,2);
510 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
511 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
512 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
513 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
514 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
515 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
516 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
517 velec = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec));
518 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
520 /* CUBIC SPLINE TABLE DISPERSION */
521 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
522 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
523 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
524 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
525 _MM_TRANSPOSE4_PS(Y,F,G,H);
526 Heps = _mm_mul_ps(vfeps,H);
527 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
528 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
529 vvdw6 = _mm_mul_ps(c6_00,VV);
530 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
531 fvdw6 = _mm_mul_ps(c6_00,FF);
533 /* CUBIC SPLINE TABLE REPULSION */
534 vfitab = _mm_add_epi32(vfitab,ifour);
535 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
536 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
537 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
538 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
539 _MM_TRANSPOSE4_PS(Y,F,G,H);
540 Heps = _mm_mul_ps(vfeps,H);
541 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
542 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
543 vvdw12 = _mm_mul_ps(c12_00,VV);
544 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
545 fvdw12 = _mm_mul_ps(c12_00,FF);
546 vvdw = _mm_add_ps(vvdw12,vvdw6);
547 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
549 /* Update potential sum for this i atom from the interaction with this j atom. */
550 velec = _mm_andnot_ps(dummy_mask,velec);
551 velecsum = _mm_add_ps(velecsum,velec);
552 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
553 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
555 fscal = _mm_add_ps(felec,fvdw);
557 fscal = _mm_andnot_ps(dummy_mask,fscal);
559 /* Calculate temporary vectorial force */
560 tx = _mm_mul_ps(fscal,dx00);
561 ty = _mm_mul_ps(fscal,dy00);
562 tz = _mm_mul_ps(fscal,dz00);
564 /* Update vectorial force */
565 fix0 = _mm_add_ps(fix0,tx);
566 fiy0 = _mm_add_ps(fiy0,ty);
567 fiz0 = _mm_add_ps(fiz0,tz);
569 fjx0 = _mm_add_ps(fjx0,tx);
570 fjy0 = _mm_add_ps(fjy0,ty);
571 fjz0 = _mm_add_ps(fjz0,tz);
573 /**************************
574 * CALCULATE INTERACTIONS *
575 **************************/
577 r10 = _mm_mul_ps(rsq10,rinv10);
578 r10 = _mm_andnot_ps(dummy_mask,r10);
580 /* Compute parameters for interactions between i and j atoms */
581 qq10 = _mm_mul_ps(iq1,jq0);
583 /* EWALD ELECTROSTATICS */
585 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
586 ewrt = _mm_mul_ps(r10,ewtabscale);
587 ewitab = _mm_cvttps_epi32(ewrt);
588 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
589 ewitab = _mm_slli_epi32(ewitab,2);
590 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
591 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
592 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
593 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
594 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
595 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
596 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
597 velec = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
598 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
600 /* Update potential sum for this i atom from the interaction with this j atom. */
601 velec = _mm_andnot_ps(dummy_mask,velec);
602 velecsum = _mm_add_ps(velecsum,velec);
606 fscal = _mm_andnot_ps(dummy_mask,fscal);
608 /* Calculate temporary vectorial force */
609 tx = _mm_mul_ps(fscal,dx10);
610 ty = _mm_mul_ps(fscal,dy10);
611 tz = _mm_mul_ps(fscal,dz10);
613 /* Update vectorial force */
614 fix1 = _mm_add_ps(fix1,tx);
615 fiy1 = _mm_add_ps(fiy1,ty);
616 fiz1 = _mm_add_ps(fiz1,tz);
618 fjx0 = _mm_add_ps(fjx0,tx);
619 fjy0 = _mm_add_ps(fjy0,ty);
620 fjz0 = _mm_add_ps(fjz0,tz);
622 /**************************
623 * CALCULATE INTERACTIONS *
624 **************************/
626 r20 = _mm_mul_ps(rsq20,rinv20);
627 r20 = _mm_andnot_ps(dummy_mask,r20);
629 /* Compute parameters for interactions between i and j atoms */
630 qq20 = _mm_mul_ps(iq2,jq0);
632 /* EWALD ELECTROSTATICS */
634 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
635 ewrt = _mm_mul_ps(r20,ewtabscale);
636 ewitab = _mm_cvttps_epi32(ewrt);
637 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
638 ewitab = _mm_slli_epi32(ewitab,2);
639 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
640 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
641 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
642 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
643 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
644 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
645 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
646 velec = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
647 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
649 /* Update potential sum for this i atom from the interaction with this j atom. */
650 velec = _mm_andnot_ps(dummy_mask,velec);
651 velecsum = _mm_add_ps(velecsum,velec);
655 fscal = _mm_andnot_ps(dummy_mask,fscal);
657 /* Calculate temporary vectorial force */
658 tx = _mm_mul_ps(fscal,dx20);
659 ty = _mm_mul_ps(fscal,dy20);
660 tz = _mm_mul_ps(fscal,dz20);
662 /* Update vectorial force */
663 fix2 = _mm_add_ps(fix2,tx);
664 fiy2 = _mm_add_ps(fiy2,ty);
665 fiz2 = _mm_add_ps(fiz2,tz);
667 fjx0 = _mm_add_ps(fjx0,tx);
668 fjy0 = _mm_add_ps(fjy0,ty);
669 fjz0 = _mm_add_ps(fjz0,tz);
671 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
672 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
673 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
674 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
676 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
678 /* Inner loop uses 160 flops */
681 /* End of innermost loop */
683 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
684 f+i_coord_offset,fshift+i_shift_offset);
687 /* Update potential energies */
688 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
689 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
691 /* Increment number of inner iterations */
692 inneriter += j_index_end - j_index_start;
694 /* Outer loop uses 20 flops */
697 /* Increment number of outer iterations */
700 /* Update outer/inner flops */
702 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*160);
705 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomW3P1_F_sse4_1_single
706 * Electrostatics interaction: Ewald
707 * VdW interaction: CubicSplineTable
708 * Geometry: Water3-Particle
709 * Calculate force/pot: Force
712 nb_kernel_ElecEw_VdwCSTab_GeomW3P1_F_sse4_1_single
713 (t_nblist * gmx_restrict nlist,
714 rvec * gmx_restrict xx,
715 rvec * gmx_restrict ff,
716 t_forcerec * gmx_restrict fr,
717 t_mdatoms * gmx_restrict mdatoms,
718 nb_kernel_data_t * gmx_restrict kernel_data,
719 t_nrnb * gmx_restrict nrnb)
721 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
722 * just 0 for non-waters.
723 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
724 * jnr indices corresponding to data put in the four positions in the SIMD register.
726 int i_shift_offset,i_coord_offset,outeriter,inneriter;
727 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
728 int jnrA,jnrB,jnrC,jnrD;
729 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
730 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
731 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
733 real *shiftvec,*fshift,*x,*f;
734 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
736 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
738 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
740 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
742 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
743 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
744 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
745 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
746 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
747 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
748 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
751 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
754 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
755 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
757 __m128i ifour = _mm_set1_epi32(4);
758 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
761 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
763 __m128 dummy_mask,cutoff_mask;
764 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
765 __m128 one = _mm_set1_ps(1.0);
766 __m128 two = _mm_set1_ps(2.0);
772 jindex = nlist->jindex;
774 shiftidx = nlist->shift;
776 shiftvec = fr->shift_vec[0];
777 fshift = fr->fshift[0];
778 facel = _mm_set1_ps(fr->epsfac);
779 charge = mdatoms->chargeA;
780 nvdwtype = fr->ntype;
782 vdwtype = mdatoms->typeA;
784 vftab = kernel_data->table_vdw->data;
785 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
787 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
788 ewtab = fr->ic->tabq_coul_F;
789 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
790 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
792 /* Setup water-specific parameters */
793 inr = nlist->iinr[0];
794 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
795 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
796 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
797 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
799 /* Avoid stupid compiler warnings */
800 jnrA = jnrB = jnrC = jnrD = 0;
809 for(iidx=0;iidx<4*DIM;iidx++)
814 /* Start outer loop over neighborlists */
815 for(iidx=0; iidx<nri; iidx++)
817 /* Load shift vector for this list */
818 i_shift_offset = DIM*shiftidx[iidx];
820 /* Load limits for loop over neighbors */
821 j_index_start = jindex[iidx];
822 j_index_end = jindex[iidx+1];
824 /* Get outer coordinate index */
826 i_coord_offset = DIM*inr;
828 /* Load i particle coords and add shift vector */
829 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
830 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
832 fix0 = _mm_setzero_ps();
833 fiy0 = _mm_setzero_ps();
834 fiz0 = _mm_setzero_ps();
835 fix1 = _mm_setzero_ps();
836 fiy1 = _mm_setzero_ps();
837 fiz1 = _mm_setzero_ps();
838 fix2 = _mm_setzero_ps();
839 fiy2 = _mm_setzero_ps();
840 fiz2 = _mm_setzero_ps();
842 /* Start inner kernel loop */
843 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
846 /* Get j neighbor index, and coordinate index */
851 j_coord_offsetA = DIM*jnrA;
852 j_coord_offsetB = DIM*jnrB;
853 j_coord_offsetC = DIM*jnrC;
854 j_coord_offsetD = DIM*jnrD;
856 /* load j atom coordinates */
857 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
858 x+j_coord_offsetC,x+j_coord_offsetD,
861 /* Calculate displacement vector */
862 dx00 = _mm_sub_ps(ix0,jx0);
863 dy00 = _mm_sub_ps(iy0,jy0);
864 dz00 = _mm_sub_ps(iz0,jz0);
865 dx10 = _mm_sub_ps(ix1,jx0);
866 dy10 = _mm_sub_ps(iy1,jy0);
867 dz10 = _mm_sub_ps(iz1,jz0);
868 dx20 = _mm_sub_ps(ix2,jx0);
869 dy20 = _mm_sub_ps(iy2,jy0);
870 dz20 = _mm_sub_ps(iz2,jz0);
872 /* Calculate squared distance and things based on it */
873 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
874 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
875 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
877 rinv00 = gmx_mm_invsqrt_ps(rsq00);
878 rinv10 = gmx_mm_invsqrt_ps(rsq10);
879 rinv20 = gmx_mm_invsqrt_ps(rsq20);
881 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
882 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
883 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
885 /* Load parameters for j particles */
886 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
887 charge+jnrC+0,charge+jnrD+0);
888 vdwjidx0A = 2*vdwtype[jnrA+0];
889 vdwjidx0B = 2*vdwtype[jnrB+0];
890 vdwjidx0C = 2*vdwtype[jnrC+0];
891 vdwjidx0D = 2*vdwtype[jnrD+0];
893 fjx0 = _mm_setzero_ps();
894 fjy0 = _mm_setzero_ps();
895 fjz0 = _mm_setzero_ps();
897 /**************************
898 * CALCULATE INTERACTIONS *
899 **************************/
901 r00 = _mm_mul_ps(rsq00,rinv00);
903 /* Compute parameters for interactions between i and j atoms */
904 qq00 = _mm_mul_ps(iq0,jq0);
905 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
906 vdwparam+vdwioffset0+vdwjidx0B,
907 vdwparam+vdwioffset0+vdwjidx0C,
908 vdwparam+vdwioffset0+vdwjidx0D,
911 /* Calculate table index by multiplying r with table scale and truncate to integer */
912 rt = _mm_mul_ps(r00,vftabscale);
913 vfitab = _mm_cvttps_epi32(rt);
914 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
915 vfitab = _mm_slli_epi32(vfitab,3);
917 /* EWALD ELECTROSTATICS */
919 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
920 ewrt = _mm_mul_ps(r00,ewtabscale);
921 ewitab = _mm_cvttps_epi32(ewrt);
922 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
923 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
924 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
926 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
927 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
929 /* CUBIC SPLINE TABLE DISPERSION */
930 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
931 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
932 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
933 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
934 _MM_TRANSPOSE4_PS(Y,F,G,H);
935 Heps = _mm_mul_ps(vfeps,H);
936 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
937 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
938 fvdw6 = _mm_mul_ps(c6_00,FF);
940 /* CUBIC SPLINE TABLE REPULSION */
941 vfitab = _mm_add_epi32(vfitab,ifour);
942 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
943 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
944 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
945 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
946 _MM_TRANSPOSE4_PS(Y,F,G,H);
947 Heps = _mm_mul_ps(vfeps,H);
948 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
949 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
950 fvdw12 = _mm_mul_ps(c12_00,FF);
951 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
953 fscal = _mm_add_ps(felec,fvdw);
955 /* Calculate temporary vectorial force */
956 tx = _mm_mul_ps(fscal,dx00);
957 ty = _mm_mul_ps(fscal,dy00);
958 tz = _mm_mul_ps(fscal,dz00);
960 /* Update vectorial force */
961 fix0 = _mm_add_ps(fix0,tx);
962 fiy0 = _mm_add_ps(fiy0,ty);
963 fiz0 = _mm_add_ps(fiz0,tz);
965 fjx0 = _mm_add_ps(fjx0,tx);
966 fjy0 = _mm_add_ps(fjy0,ty);
967 fjz0 = _mm_add_ps(fjz0,tz);
969 /**************************
970 * CALCULATE INTERACTIONS *
971 **************************/
973 r10 = _mm_mul_ps(rsq10,rinv10);
975 /* Compute parameters for interactions between i and j atoms */
976 qq10 = _mm_mul_ps(iq1,jq0);
978 /* EWALD ELECTROSTATICS */
980 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
981 ewrt = _mm_mul_ps(r10,ewtabscale);
982 ewitab = _mm_cvttps_epi32(ewrt);
983 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
984 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
985 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
987 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
988 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
992 /* Calculate temporary vectorial force */
993 tx = _mm_mul_ps(fscal,dx10);
994 ty = _mm_mul_ps(fscal,dy10);
995 tz = _mm_mul_ps(fscal,dz10);
997 /* Update vectorial force */
998 fix1 = _mm_add_ps(fix1,tx);
999 fiy1 = _mm_add_ps(fiy1,ty);
1000 fiz1 = _mm_add_ps(fiz1,tz);
1002 fjx0 = _mm_add_ps(fjx0,tx);
1003 fjy0 = _mm_add_ps(fjy0,ty);
1004 fjz0 = _mm_add_ps(fjz0,tz);
1006 /**************************
1007 * CALCULATE INTERACTIONS *
1008 **************************/
1010 r20 = _mm_mul_ps(rsq20,rinv20);
1012 /* Compute parameters for interactions between i and j atoms */
1013 qq20 = _mm_mul_ps(iq2,jq0);
1015 /* EWALD ELECTROSTATICS */
1017 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1018 ewrt = _mm_mul_ps(r20,ewtabscale);
1019 ewitab = _mm_cvttps_epi32(ewrt);
1020 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1021 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1022 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1024 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1025 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1029 /* Calculate temporary vectorial force */
1030 tx = _mm_mul_ps(fscal,dx20);
1031 ty = _mm_mul_ps(fscal,dy20);
1032 tz = _mm_mul_ps(fscal,dz20);
1034 /* Update vectorial force */
1035 fix2 = _mm_add_ps(fix2,tx);
1036 fiy2 = _mm_add_ps(fiy2,ty);
1037 fiz2 = _mm_add_ps(fiz2,tz);
1039 fjx0 = _mm_add_ps(fjx0,tx);
1040 fjy0 = _mm_add_ps(fjy0,ty);
1041 fjz0 = _mm_add_ps(fjz0,tz);
1043 fjptrA = f+j_coord_offsetA;
1044 fjptrB = f+j_coord_offsetB;
1045 fjptrC = f+j_coord_offsetC;
1046 fjptrD = f+j_coord_offsetD;
1048 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1050 /* Inner loop uses 134 flops */
1053 if(jidx<j_index_end)
1056 /* Get j neighbor index, and coordinate index */
1057 jnrlistA = jjnr[jidx];
1058 jnrlistB = jjnr[jidx+1];
1059 jnrlistC = jjnr[jidx+2];
1060 jnrlistD = jjnr[jidx+3];
1061 /* Sign of each element will be negative for non-real atoms.
1062 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1063 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1065 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1066 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1067 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1068 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1069 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1070 j_coord_offsetA = DIM*jnrA;
1071 j_coord_offsetB = DIM*jnrB;
1072 j_coord_offsetC = DIM*jnrC;
1073 j_coord_offsetD = DIM*jnrD;
1075 /* load j atom coordinates */
1076 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1077 x+j_coord_offsetC,x+j_coord_offsetD,
1080 /* Calculate displacement vector */
1081 dx00 = _mm_sub_ps(ix0,jx0);
1082 dy00 = _mm_sub_ps(iy0,jy0);
1083 dz00 = _mm_sub_ps(iz0,jz0);
1084 dx10 = _mm_sub_ps(ix1,jx0);
1085 dy10 = _mm_sub_ps(iy1,jy0);
1086 dz10 = _mm_sub_ps(iz1,jz0);
1087 dx20 = _mm_sub_ps(ix2,jx0);
1088 dy20 = _mm_sub_ps(iy2,jy0);
1089 dz20 = _mm_sub_ps(iz2,jz0);
1091 /* Calculate squared distance and things based on it */
1092 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1093 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1094 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1096 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1097 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1098 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1100 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1101 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1102 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1104 /* Load parameters for j particles */
1105 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1106 charge+jnrC+0,charge+jnrD+0);
1107 vdwjidx0A = 2*vdwtype[jnrA+0];
1108 vdwjidx0B = 2*vdwtype[jnrB+0];
1109 vdwjidx0C = 2*vdwtype[jnrC+0];
1110 vdwjidx0D = 2*vdwtype[jnrD+0];
1112 fjx0 = _mm_setzero_ps();
1113 fjy0 = _mm_setzero_ps();
1114 fjz0 = _mm_setzero_ps();
1116 /**************************
1117 * CALCULATE INTERACTIONS *
1118 **************************/
1120 r00 = _mm_mul_ps(rsq00,rinv00);
1121 r00 = _mm_andnot_ps(dummy_mask,r00);
1123 /* Compute parameters for interactions between i and j atoms */
1124 qq00 = _mm_mul_ps(iq0,jq0);
1125 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1126 vdwparam+vdwioffset0+vdwjidx0B,
1127 vdwparam+vdwioffset0+vdwjidx0C,
1128 vdwparam+vdwioffset0+vdwjidx0D,
1131 /* Calculate table index by multiplying r with table scale and truncate to integer */
1132 rt = _mm_mul_ps(r00,vftabscale);
1133 vfitab = _mm_cvttps_epi32(rt);
1134 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1135 vfitab = _mm_slli_epi32(vfitab,3);
1137 /* EWALD ELECTROSTATICS */
1139 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1140 ewrt = _mm_mul_ps(r00,ewtabscale);
1141 ewitab = _mm_cvttps_epi32(ewrt);
1142 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1143 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1144 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1146 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1147 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
1149 /* CUBIC SPLINE TABLE DISPERSION */
1150 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1151 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1152 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1153 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1154 _MM_TRANSPOSE4_PS(Y,F,G,H);
1155 Heps = _mm_mul_ps(vfeps,H);
1156 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1157 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1158 fvdw6 = _mm_mul_ps(c6_00,FF);
1160 /* CUBIC SPLINE TABLE REPULSION */
1161 vfitab = _mm_add_epi32(vfitab,ifour);
1162 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1163 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1164 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1165 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1166 _MM_TRANSPOSE4_PS(Y,F,G,H);
1167 Heps = _mm_mul_ps(vfeps,H);
1168 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1169 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1170 fvdw12 = _mm_mul_ps(c12_00,FF);
1171 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1173 fscal = _mm_add_ps(felec,fvdw);
1175 fscal = _mm_andnot_ps(dummy_mask,fscal);
1177 /* Calculate temporary vectorial force */
1178 tx = _mm_mul_ps(fscal,dx00);
1179 ty = _mm_mul_ps(fscal,dy00);
1180 tz = _mm_mul_ps(fscal,dz00);
1182 /* Update vectorial force */
1183 fix0 = _mm_add_ps(fix0,tx);
1184 fiy0 = _mm_add_ps(fiy0,ty);
1185 fiz0 = _mm_add_ps(fiz0,tz);
1187 fjx0 = _mm_add_ps(fjx0,tx);
1188 fjy0 = _mm_add_ps(fjy0,ty);
1189 fjz0 = _mm_add_ps(fjz0,tz);
1191 /**************************
1192 * CALCULATE INTERACTIONS *
1193 **************************/
1195 r10 = _mm_mul_ps(rsq10,rinv10);
1196 r10 = _mm_andnot_ps(dummy_mask,r10);
1198 /* Compute parameters for interactions between i and j atoms */
1199 qq10 = _mm_mul_ps(iq1,jq0);
1201 /* EWALD ELECTROSTATICS */
1203 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1204 ewrt = _mm_mul_ps(r10,ewtabscale);
1205 ewitab = _mm_cvttps_epi32(ewrt);
1206 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1207 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1208 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1210 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1211 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
1215 fscal = _mm_andnot_ps(dummy_mask,fscal);
1217 /* Calculate temporary vectorial force */
1218 tx = _mm_mul_ps(fscal,dx10);
1219 ty = _mm_mul_ps(fscal,dy10);
1220 tz = _mm_mul_ps(fscal,dz10);
1222 /* Update vectorial force */
1223 fix1 = _mm_add_ps(fix1,tx);
1224 fiy1 = _mm_add_ps(fiy1,ty);
1225 fiz1 = _mm_add_ps(fiz1,tz);
1227 fjx0 = _mm_add_ps(fjx0,tx);
1228 fjy0 = _mm_add_ps(fjy0,ty);
1229 fjz0 = _mm_add_ps(fjz0,tz);
1231 /**************************
1232 * CALCULATE INTERACTIONS *
1233 **************************/
1235 r20 = _mm_mul_ps(rsq20,rinv20);
1236 r20 = _mm_andnot_ps(dummy_mask,r20);
1238 /* Compute parameters for interactions between i and j atoms */
1239 qq20 = _mm_mul_ps(iq2,jq0);
1241 /* EWALD ELECTROSTATICS */
1243 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1244 ewrt = _mm_mul_ps(r20,ewtabscale);
1245 ewitab = _mm_cvttps_epi32(ewrt);
1246 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1247 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1248 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1250 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1251 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1255 fscal = _mm_andnot_ps(dummy_mask,fscal);
1257 /* Calculate temporary vectorial force */
1258 tx = _mm_mul_ps(fscal,dx20);
1259 ty = _mm_mul_ps(fscal,dy20);
1260 tz = _mm_mul_ps(fscal,dz20);
1262 /* Update vectorial force */
1263 fix2 = _mm_add_ps(fix2,tx);
1264 fiy2 = _mm_add_ps(fiy2,ty);
1265 fiz2 = _mm_add_ps(fiz2,tz);
1267 fjx0 = _mm_add_ps(fjx0,tx);
1268 fjy0 = _mm_add_ps(fjy0,ty);
1269 fjz0 = _mm_add_ps(fjz0,tz);
1271 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1272 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1273 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1274 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1276 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1278 /* Inner loop uses 137 flops */
1281 /* End of innermost loop */
1283 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1284 f+i_coord_offset,fshift+i_shift_offset);
1286 /* Increment number of inner iterations */
1287 inneriter += j_index_end - j_index_start;
1289 /* Outer loop uses 18 flops */
1292 /* Increment number of outer iterations */
1295 /* Update outer/inner flops */
1297 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*137);