2 * Note: this file was generated by the Gromacs avx_128_fma_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_avx_128_fma_single.h"
34 #include "kernelutil_x86_avx_128_fma_single.h"
37 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwCSTab_GeomW3W3_VF_avx_128_fma_single
38 * Electrostatics interaction: Coulomb
39 * VdW interaction: CubicSplineTable
40 * Geometry: Water3-Water3
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecCoul_VdwCSTab_GeomW3W3_VF_avx_128_fma_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 AVX_128, 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 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 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
78 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
79 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
80 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
81 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
82 __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
83 __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
84 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
85 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
86 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
87 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
88 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
89 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
90 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
93 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
96 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
97 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
99 __m128i ifour = _mm_set1_epi32(4);
100 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
102 __m128 dummy_mask,cutoff_mask;
103 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
104 __m128 one = _mm_set1_ps(1.0);
105 __m128 two = _mm_set1_ps(2.0);
111 jindex = nlist->jindex;
113 shiftidx = nlist->shift;
115 shiftvec = fr->shift_vec[0];
116 fshift = fr->fshift[0];
117 facel = _mm_set1_ps(fr->epsfac);
118 charge = mdatoms->chargeA;
119 nvdwtype = fr->ntype;
121 vdwtype = mdatoms->typeA;
123 vftab = kernel_data->table_vdw->data;
124 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
126 /* Setup water-specific parameters */
127 inr = nlist->iinr[0];
128 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
129 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
130 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
131 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
133 jq0 = _mm_set1_ps(charge[inr+0]);
134 jq1 = _mm_set1_ps(charge[inr+1]);
135 jq2 = _mm_set1_ps(charge[inr+2]);
136 vdwjidx0A = 2*vdwtype[inr+0];
137 qq00 = _mm_mul_ps(iq0,jq0);
138 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
139 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
140 qq01 = _mm_mul_ps(iq0,jq1);
141 qq02 = _mm_mul_ps(iq0,jq2);
142 qq10 = _mm_mul_ps(iq1,jq0);
143 qq11 = _mm_mul_ps(iq1,jq1);
144 qq12 = _mm_mul_ps(iq1,jq2);
145 qq20 = _mm_mul_ps(iq2,jq0);
146 qq21 = _mm_mul_ps(iq2,jq1);
147 qq22 = _mm_mul_ps(iq2,jq2);
149 /* Avoid stupid compiler warnings */
150 jnrA = jnrB = jnrC = jnrD = 0;
159 for(iidx=0;iidx<4*DIM;iidx++)
164 /* Start outer loop over neighborlists */
165 for(iidx=0; iidx<nri; iidx++)
167 /* Load shift vector for this list */
168 i_shift_offset = DIM*shiftidx[iidx];
170 /* Load limits for loop over neighbors */
171 j_index_start = jindex[iidx];
172 j_index_end = jindex[iidx+1];
174 /* Get outer coordinate index */
176 i_coord_offset = DIM*inr;
178 /* Load i particle coords and add shift vector */
179 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
180 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
182 fix0 = _mm_setzero_ps();
183 fiy0 = _mm_setzero_ps();
184 fiz0 = _mm_setzero_ps();
185 fix1 = _mm_setzero_ps();
186 fiy1 = _mm_setzero_ps();
187 fiz1 = _mm_setzero_ps();
188 fix2 = _mm_setzero_ps();
189 fiy2 = _mm_setzero_ps();
190 fiz2 = _mm_setzero_ps();
192 /* Reset potential sums */
193 velecsum = _mm_setzero_ps();
194 vvdwsum = _mm_setzero_ps();
196 /* Start inner kernel loop */
197 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
200 /* Get j neighbor index, and coordinate index */
205 j_coord_offsetA = DIM*jnrA;
206 j_coord_offsetB = DIM*jnrB;
207 j_coord_offsetC = DIM*jnrC;
208 j_coord_offsetD = DIM*jnrD;
210 /* load j atom coordinates */
211 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
212 x+j_coord_offsetC,x+j_coord_offsetD,
213 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
215 /* Calculate displacement vector */
216 dx00 = _mm_sub_ps(ix0,jx0);
217 dy00 = _mm_sub_ps(iy0,jy0);
218 dz00 = _mm_sub_ps(iz0,jz0);
219 dx01 = _mm_sub_ps(ix0,jx1);
220 dy01 = _mm_sub_ps(iy0,jy1);
221 dz01 = _mm_sub_ps(iz0,jz1);
222 dx02 = _mm_sub_ps(ix0,jx2);
223 dy02 = _mm_sub_ps(iy0,jy2);
224 dz02 = _mm_sub_ps(iz0,jz2);
225 dx10 = _mm_sub_ps(ix1,jx0);
226 dy10 = _mm_sub_ps(iy1,jy0);
227 dz10 = _mm_sub_ps(iz1,jz0);
228 dx11 = _mm_sub_ps(ix1,jx1);
229 dy11 = _mm_sub_ps(iy1,jy1);
230 dz11 = _mm_sub_ps(iz1,jz1);
231 dx12 = _mm_sub_ps(ix1,jx2);
232 dy12 = _mm_sub_ps(iy1,jy2);
233 dz12 = _mm_sub_ps(iz1,jz2);
234 dx20 = _mm_sub_ps(ix2,jx0);
235 dy20 = _mm_sub_ps(iy2,jy0);
236 dz20 = _mm_sub_ps(iz2,jz0);
237 dx21 = _mm_sub_ps(ix2,jx1);
238 dy21 = _mm_sub_ps(iy2,jy1);
239 dz21 = _mm_sub_ps(iz2,jz1);
240 dx22 = _mm_sub_ps(ix2,jx2);
241 dy22 = _mm_sub_ps(iy2,jy2);
242 dz22 = _mm_sub_ps(iz2,jz2);
244 /* Calculate squared distance and things based on it */
245 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
246 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
247 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
248 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
249 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
250 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
251 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
252 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
253 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
255 rinv00 = gmx_mm_invsqrt_ps(rsq00);
256 rinv01 = gmx_mm_invsqrt_ps(rsq01);
257 rinv02 = gmx_mm_invsqrt_ps(rsq02);
258 rinv10 = gmx_mm_invsqrt_ps(rsq10);
259 rinv11 = gmx_mm_invsqrt_ps(rsq11);
260 rinv12 = gmx_mm_invsqrt_ps(rsq12);
261 rinv20 = gmx_mm_invsqrt_ps(rsq20);
262 rinv21 = gmx_mm_invsqrt_ps(rsq21);
263 rinv22 = gmx_mm_invsqrt_ps(rsq22);
265 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
266 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
267 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
268 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
269 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
270 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
271 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
272 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
273 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
275 fjx0 = _mm_setzero_ps();
276 fjy0 = _mm_setzero_ps();
277 fjz0 = _mm_setzero_ps();
278 fjx1 = _mm_setzero_ps();
279 fjy1 = _mm_setzero_ps();
280 fjz1 = _mm_setzero_ps();
281 fjx2 = _mm_setzero_ps();
282 fjy2 = _mm_setzero_ps();
283 fjz2 = _mm_setzero_ps();
285 /**************************
286 * CALCULATE INTERACTIONS *
287 **************************/
289 r00 = _mm_mul_ps(rsq00,rinv00);
291 /* Calculate table index by multiplying r with table scale and truncate to integer */
292 rt = _mm_mul_ps(r00,vftabscale);
293 vfitab = _mm_cvttps_epi32(rt);
295 vfeps = _mm_frcz_ps(rt);
297 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
299 twovfeps = _mm_add_ps(vfeps,vfeps);
300 vfitab = _mm_slli_epi32(vfitab,3);
302 /* COULOMB ELECTROSTATICS */
303 velec = _mm_mul_ps(qq00,rinv00);
304 felec = _mm_mul_ps(velec,rinvsq00);
306 /* CUBIC SPLINE TABLE DISPERSION */
307 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
308 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
309 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
310 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
311 _MM_TRANSPOSE4_PS(Y,F,G,H);
312 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
313 VV = _mm_macc_ps(vfeps,Fp,Y);
314 vvdw6 = _mm_mul_ps(c6_00,VV);
315 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
316 fvdw6 = _mm_mul_ps(c6_00,FF);
318 /* CUBIC SPLINE TABLE REPULSION */
319 vfitab = _mm_add_epi32(vfitab,ifour);
320 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
321 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
322 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
323 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
324 _MM_TRANSPOSE4_PS(Y,F,G,H);
325 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
326 VV = _mm_macc_ps(vfeps,Fp,Y);
327 vvdw12 = _mm_mul_ps(c12_00,VV);
328 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
329 fvdw12 = _mm_mul_ps(c12_00,FF);
330 vvdw = _mm_add_ps(vvdw12,vvdw6);
331 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
333 /* Update potential sum for this i atom from the interaction with this j atom. */
334 velecsum = _mm_add_ps(velecsum,velec);
335 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
337 fscal = _mm_add_ps(felec,fvdw);
339 /* Update vectorial force */
340 fix0 = _mm_macc_ps(dx00,fscal,fix0);
341 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
342 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
344 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
345 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
346 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
348 /**************************
349 * CALCULATE INTERACTIONS *
350 **************************/
352 /* COULOMB ELECTROSTATICS */
353 velec = _mm_mul_ps(qq01,rinv01);
354 felec = _mm_mul_ps(velec,rinvsq01);
356 /* Update potential sum for this i atom from the interaction with this j atom. */
357 velecsum = _mm_add_ps(velecsum,velec);
361 /* Update vectorial force */
362 fix0 = _mm_macc_ps(dx01,fscal,fix0);
363 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
364 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
366 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
367 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
368 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
370 /**************************
371 * CALCULATE INTERACTIONS *
372 **************************/
374 /* COULOMB ELECTROSTATICS */
375 velec = _mm_mul_ps(qq02,rinv02);
376 felec = _mm_mul_ps(velec,rinvsq02);
378 /* Update potential sum for this i atom from the interaction with this j atom. */
379 velecsum = _mm_add_ps(velecsum,velec);
383 /* Update vectorial force */
384 fix0 = _mm_macc_ps(dx02,fscal,fix0);
385 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
386 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
388 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
389 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
390 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
392 /**************************
393 * CALCULATE INTERACTIONS *
394 **************************/
396 /* COULOMB ELECTROSTATICS */
397 velec = _mm_mul_ps(qq10,rinv10);
398 felec = _mm_mul_ps(velec,rinvsq10);
400 /* Update potential sum for this i atom from the interaction with this j atom. */
401 velecsum = _mm_add_ps(velecsum,velec);
405 /* Update vectorial force */
406 fix1 = _mm_macc_ps(dx10,fscal,fix1);
407 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
408 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
410 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
411 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
412 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
414 /**************************
415 * CALCULATE INTERACTIONS *
416 **************************/
418 /* COULOMB ELECTROSTATICS */
419 velec = _mm_mul_ps(qq11,rinv11);
420 felec = _mm_mul_ps(velec,rinvsq11);
422 /* Update potential sum for this i atom from the interaction with this j atom. */
423 velecsum = _mm_add_ps(velecsum,velec);
427 /* Update vectorial force */
428 fix1 = _mm_macc_ps(dx11,fscal,fix1);
429 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
430 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
432 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
433 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
434 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
436 /**************************
437 * CALCULATE INTERACTIONS *
438 **************************/
440 /* COULOMB ELECTROSTATICS */
441 velec = _mm_mul_ps(qq12,rinv12);
442 felec = _mm_mul_ps(velec,rinvsq12);
444 /* Update potential sum for this i atom from the interaction with this j atom. */
445 velecsum = _mm_add_ps(velecsum,velec);
449 /* Update vectorial force */
450 fix1 = _mm_macc_ps(dx12,fscal,fix1);
451 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
452 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
454 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
455 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
456 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
458 /**************************
459 * CALCULATE INTERACTIONS *
460 **************************/
462 /* COULOMB ELECTROSTATICS */
463 velec = _mm_mul_ps(qq20,rinv20);
464 felec = _mm_mul_ps(velec,rinvsq20);
466 /* Update potential sum for this i atom from the interaction with this j atom. */
467 velecsum = _mm_add_ps(velecsum,velec);
471 /* Update vectorial force */
472 fix2 = _mm_macc_ps(dx20,fscal,fix2);
473 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
474 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
476 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
477 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
478 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
480 /**************************
481 * CALCULATE INTERACTIONS *
482 **************************/
484 /* COULOMB ELECTROSTATICS */
485 velec = _mm_mul_ps(qq21,rinv21);
486 felec = _mm_mul_ps(velec,rinvsq21);
488 /* Update potential sum for this i atom from the interaction with this j atom. */
489 velecsum = _mm_add_ps(velecsum,velec);
493 /* Update vectorial force */
494 fix2 = _mm_macc_ps(dx21,fscal,fix2);
495 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
496 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
498 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
499 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
500 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
502 /**************************
503 * CALCULATE INTERACTIONS *
504 **************************/
506 /* COULOMB ELECTROSTATICS */
507 velec = _mm_mul_ps(qq22,rinv22);
508 felec = _mm_mul_ps(velec,rinvsq22);
510 /* Update potential sum for this i atom from the interaction with this j atom. */
511 velecsum = _mm_add_ps(velecsum,velec);
515 /* Update vectorial force */
516 fix2 = _mm_macc_ps(dx22,fscal,fix2);
517 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
518 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
520 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
521 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
522 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
524 fjptrA = f+j_coord_offsetA;
525 fjptrB = f+j_coord_offsetB;
526 fjptrC = f+j_coord_offsetC;
527 fjptrD = f+j_coord_offsetD;
529 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
530 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
532 /* Inner loop uses 314 flops */
538 /* Get j neighbor index, and coordinate index */
539 jnrlistA = jjnr[jidx];
540 jnrlistB = jjnr[jidx+1];
541 jnrlistC = jjnr[jidx+2];
542 jnrlistD = jjnr[jidx+3];
543 /* Sign of each element will be negative for non-real atoms.
544 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
545 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
547 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
548 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
549 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
550 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
551 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
552 j_coord_offsetA = DIM*jnrA;
553 j_coord_offsetB = DIM*jnrB;
554 j_coord_offsetC = DIM*jnrC;
555 j_coord_offsetD = DIM*jnrD;
557 /* load j atom coordinates */
558 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
559 x+j_coord_offsetC,x+j_coord_offsetD,
560 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
562 /* Calculate displacement vector */
563 dx00 = _mm_sub_ps(ix0,jx0);
564 dy00 = _mm_sub_ps(iy0,jy0);
565 dz00 = _mm_sub_ps(iz0,jz0);
566 dx01 = _mm_sub_ps(ix0,jx1);
567 dy01 = _mm_sub_ps(iy0,jy1);
568 dz01 = _mm_sub_ps(iz0,jz1);
569 dx02 = _mm_sub_ps(ix0,jx2);
570 dy02 = _mm_sub_ps(iy0,jy2);
571 dz02 = _mm_sub_ps(iz0,jz2);
572 dx10 = _mm_sub_ps(ix1,jx0);
573 dy10 = _mm_sub_ps(iy1,jy0);
574 dz10 = _mm_sub_ps(iz1,jz0);
575 dx11 = _mm_sub_ps(ix1,jx1);
576 dy11 = _mm_sub_ps(iy1,jy1);
577 dz11 = _mm_sub_ps(iz1,jz1);
578 dx12 = _mm_sub_ps(ix1,jx2);
579 dy12 = _mm_sub_ps(iy1,jy2);
580 dz12 = _mm_sub_ps(iz1,jz2);
581 dx20 = _mm_sub_ps(ix2,jx0);
582 dy20 = _mm_sub_ps(iy2,jy0);
583 dz20 = _mm_sub_ps(iz2,jz0);
584 dx21 = _mm_sub_ps(ix2,jx1);
585 dy21 = _mm_sub_ps(iy2,jy1);
586 dz21 = _mm_sub_ps(iz2,jz1);
587 dx22 = _mm_sub_ps(ix2,jx2);
588 dy22 = _mm_sub_ps(iy2,jy2);
589 dz22 = _mm_sub_ps(iz2,jz2);
591 /* Calculate squared distance and things based on it */
592 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
593 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
594 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
595 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
596 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
597 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
598 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
599 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
600 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
602 rinv00 = gmx_mm_invsqrt_ps(rsq00);
603 rinv01 = gmx_mm_invsqrt_ps(rsq01);
604 rinv02 = gmx_mm_invsqrt_ps(rsq02);
605 rinv10 = gmx_mm_invsqrt_ps(rsq10);
606 rinv11 = gmx_mm_invsqrt_ps(rsq11);
607 rinv12 = gmx_mm_invsqrt_ps(rsq12);
608 rinv20 = gmx_mm_invsqrt_ps(rsq20);
609 rinv21 = gmx_mm_invsqrt_ps(rsq21);
610 rinv22 = gmx_mm_invsqrt_ps(rsq22);
612 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
613 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
614 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
615 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
616 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
617 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
618 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
619 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
620 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
622 fjx0 = _mm_setzero_ps();
623 fjy0 = _mm_setzero_ps();
624 fjz0 = _mm_setzero_ps();
625 fjx1 = _mm_setzero_ps();
626 fjy1 = _mm_setzero_ps();
627 fjz1 = _mm_setzero_ps();
628 fjx2 = _mm_setzero_ps();
629 fjy2 = _mm_setzero_ps();
630 fjz2 = _mm_setzero_ps();
632 /**************************
633 * CALCULATE INTERACTIONS *
634 **************************/
636 r00 = _mm_mul_ps(rsq00,rinv00);
637 r00 = _mm_andnot_ps(dummy_mask,r00);
639 /* Calculate table index by multiplying r with table scale and truncate to integer */
640 rt = _mm_mul_ps(r00,vftabscale);
641 vfitab = _mm_cvttps_epi32(rt);
643 vfeps = _mm_frcz_ps(rt);
645 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
647 twovfeps = _mm_add_ps(vfeps,vfeps);
648 vfitab = _mm_slli_epi32(vfitab,3);
650 /* COULOMB ELECTROSTATICS */
651 velec = _mm_mul_ps(qq00,rinv00);
652 felec = _mm_mul_ps(velec,rinvsq00);
654 /* CUBIC SPLINE TABLE DISPERSION */
655 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
656 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
657 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
658 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
659 _MM_TRANSPOSE4_PS(Y,F,G,H);
660 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
661 VV = _mm_macc_ps(vfeps,Fp,Y);
662 vvdw6 = _mm_mul_ps(c6_00,VV);
663 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
664 fvdw6 = _mm_mul_ps(c6_00,FF);
666 /* CUBIC SPLINE TABLE REPULSION */
667 vfitab = _mm_add_epi32(vfitab,ifour);
668 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
669 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
670 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
671 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
672 _MM_TRANSPOSE4_PS(Y,F,G,H);
673 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
674 VV = _mm_macc_ps(vfeps,Fp,Y);
675 vvdw12 = _mm_mul_ps(c12_00,VV);
676 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
677 fvdw12 = _mm_mul_ps(c12_00,FF);
678 vvdw = _mm_add_ps(vvdw12,vvdw6);
679 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
681 /* Update potential sum for this i atom from the interaction with this j atom. */
682 velec = _mm_andnot_ps(dummy_mask,velec);
683 velecsum = _mm_add_ps(velecsum,velec);
684 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
685 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
687 fscal = _mm_add_ps(felec,fvdw);
689 fscal = _mm_andnot_ps(dummy_mask,fscal);
691 /* Update vectorial force */
692 fix0 = _mm_macc_ps(dx00,fscal,fix0);
693 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
694 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
696 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
697 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
698 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
700 /**************************
701 * CALCULATE INTERACTIONS *
702 **************************/
704 /* COULOMB ELECTROSTATICS */
705 velec = _mm_mul_ps(qq01,rinv01);
706 felec = _mm_mul_ps(velec,rinvsq01);
708 /* Update potential sum for this i atom from the interaction with this j atom. */
709 velec = _mm_andnot_ps(dummy_mask,velec);
710 velecsum = _mm_add_ps(velecsum,velec);
714 fscal = _mm_andnot_ps(dummy_mask,fscal);
716 /* Update vectorial force */
717 fix0 = _mm_macc_ps(dx01,fscal,fix0);
718 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
719 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
721 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
722 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
723 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
725 /**************************
726 * CALCULATE INTERACTIONS *
727 **************************/
729 /* COULOMB ELECTROSTATICS */
730 velec = _mm_mul_ps(qq02,rinv02);
731 felec = _mm_mul_ps(velec,rinvsq02);
733 /* Update potential sum for this i atom from the interaction with this j atom. */
734 velec = _mm_andnot_ps(dummy_mask,velec);
735 velecsum = _mm_add_ps(velecsum,velec);
739 fscal = _mm_andnot_ps(dummy_mask,fscal);
741 /* Update vectorial force */
742 fix0 = _mm_macc_ps(dx02,fscal,fix0);
743 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
744 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
746 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
747 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
748 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
750 /**************************
751 * CALCULATE INTERACTIONS *
752 **************************/
754 /* COULOMB ELECTROSTATICS */
755 velec = _mm_mul_ps(qq10,rinv10);
756 felec = _mm_mul_ps(velec,rinvsq10);
758 /* Update potential sum for this i atom from the interaction with this j atom. */
759 velec = _mm_andnot_ps(dummy_mask,velec);
760 velecsum = _mm_add_ps(velecsum,velec);
764 fscal = _mm_andnot_ps(dummy_mask,fscal);
766 /* Update vectorial force */
767 fix1 = _mm_macc_ps(dx10,fscal,fix1);
768 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
769 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
771 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
772 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
773 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
775 /**************************
776 * CALCULATE INTERACTIONS *
777 **************************/
779 /* COULOMB ELECTROSTATICS */
780 velec = _mm_mul_ps(qq11,rinv11);
781 felec = _mm_mul_ps(velec,rinvsq11);
783 /* Update potential sum for this i atom from the interaction with this j atom. */
784 velec = _mm_andnot_ps(dummy_mask,velec);
785 velecsum = _mm_add_ps(velecsum,velec);
789 fscal = _mm_andnot_ps(dummy_mask,fscal);
791 /* Update vectorial force */
792 fix1 = _mm_macc_ps(dx11,fscal,fix1);
793 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
794 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
796 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
797 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
798 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
800 /**************************
801 * CALCULATE INTERACTIONS *
802 **************************/
804 /* COULOMB ELECTROSTATICS */
805 velec = _mm_mul_ps(qq12,rinv12);
806 felec = _mm_mul_ps(velec,rinvsq12);
808 /* Update potential sum for this i atom from the interaction with this j atom. */
809 velec = _mm_andnot_ps(dummy_mask,velec);
810 velecsum = _mm_add_ps(velecsum,velec);
814 fscal = _mm_andnot_ps(dummy_mask,fscal);
816 /* Update vectorial force */
817 fix1 = _mm_macc_ps(dx12,fscal,fix1);
818 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
819 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
821 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
822 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
823 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
825 /**************************
826 * CALCULATE INTERACTIONS *
827 **************************/
829 /* COULOMB ELECTROSTATICS */
830 velec = _mm_mul_ps(qq20,rinv20);
831 felec = _mm_mul_ps(velec,rinvsq20);
833 /* Update potential sum for this i atom from the interaction with this j atom. */
834 velec = _mm_andnot_ps(dummy_mask,velec);
835 velecsum = _mm_add_ps(velecsum,velec);
839 fscal = _mm_andnot_ps(dummy_mask,fscal);
841 /* Update vectorial force */
842 fix2 = _mm_macc_ps(dx20,fscal,fix2);
843 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
844 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
846 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
847 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
848 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
850 /**************************
851 * CALCULATE INTERACTIONS *
852 **************************/
854 /* COULOMB ELECTROSTATICS */
855 velec = _mm_mul_ps(qq21,rinv21);
856 felec = _mm_mul_ps(velec,rinvsq21);
858 /* Update potential sum for this i atom from the interaction with this j atom. */
859 velec = _mm_andnot_ps(dummy_mask,velec);
860 velecsum = _mm_add_ps(velecsum,velec);
864 fscal = _mm_andnot_ps(dummy_mask,fscal);
866 /* Update vectorial force */
867 fix2 = _mm_macc_ps(dx21,fscal,fix2);
868 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
869 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
871 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
872 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
873 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
875 /**************************
876 * CALCULATE INTERACTIONS *
877 **************************/
879 /* COULOMB ELECTROSTATICS */
880 velec = _mm_mul_ps(qq22,rinv22);
881 felec = _mm_mul_ps(velec,rinvsq22);
883 /* Update potential sum for this i atom from the interaction with this j atom. */
884 velec = _mm_andnot_ps(dummy_mask,velec);
885 velecsum = _mm_add_ps(velecsum,velec);
889 fscal = _mm_andnot_ps(dummy_mask,fscal);
891 /* Update vectorial force */
892 fix2 = _mm_macc_ps(dx22,fscal,fix2);
893 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
894 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
896 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
897 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
898 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
900 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
901 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
902 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
903 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
905 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
906 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
908 /* Inner loop uses 315 flops */
911 /* End of innermost loop */
913 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
914 f+i_coord_offset,fshift+i_shift_offset);
917 /* Update potential energies */
918 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
919 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
921 /* Increment number of inner iterations */
922 inneriter += j_index_end - j_index_start;
924 /* Outer loop uses 20 flops */
927 /* Increment number of outer iterations */
930 /* Update outer/inner flops */
932 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*315);
935 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwCSTab_GeomW3W3_F_avx_128_fma_single
936 * Electrostatics interaction: Coulomb
937 * VdW interaction: CubicSplineTable
938 * Geometry: Water3-Water3
939 * Calculate force/pot: Force
942 nb_kernel_ElecCoul_VdwCSTab_GeomW3W3_F_avx_128_fma_single
943 (t_nblist * gmx_restrict nlist,
944 rvec * gmx_restrict xx,
945 rvec * gmx_restrict ff,
946 t_forcerec * gmx_restrict fr,
947 t_mdatoms * gmx_restrict mdatoms,
948 nb_kernel_data_t * gmx_restrict kernel_data,
949 t_nrnb * gmx_restrict nrnb)
951 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
952 * just 0 for non-waters.
953 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
954 * jnr indices corresponding to data put in the four positions in the SIMD register.
956 int i_shift_offset,i_coord_offset,outeriter,inneriter;
957 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
958 int jnrA,jnrB,jnrC,jnrD;
959 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
960 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
961 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
963 real *shiftvec,*fshift,*x,*f;
964 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
966 __m128 fscal,rcutoff,rcutoff2,jidxall;
968 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
970 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
972 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
973 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
974 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
975 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
976 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
977 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
978 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
979 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
980 __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
981 __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
982 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
983 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
984 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
985 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
986 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
987 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
988 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
991 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
994 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
995 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
997 __m128i ifour = _mm_set1_epi32(4);
998 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
1000 __m128 dummy_mask,cutoff_mask;
1001 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1002 __m128 one = _mm_set1_ps(1.0);
1003 __m128 two = _mm_set1_ps(2.0);
1009 jindex = nlist->jindex;
1011 shiftidx = nlist->shift;
1013 shiftvec = fr->shift_vec[0];
1014 fshift = fr->fshift[0];
1015 facel = _mm_set1_ps(fr->epsfac);
1016 charge = mdatoms->chargeA;
1017 nvdwtype = fr->ntype;
1018 vdwparam = fr->nbfp;
1019 vdwtype = mdatoms->typeA;
1021 vftab = kernel_data->table_vdw->data;
1022 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
1024 /* Setup water-specific parameters */
1025 inr = nlist->iinr[0];
1026 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
1027 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1028 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1029 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1031 jq0 = _mm_set1_ps(charge[inr+0]);
1032 jq1 = _mm_set1_ps(charge[inr+1]);
1033 jq2 = _mm_set1_ps(charge[inr+2]);
1034 vdwjidx0A = 2*vdwtype[inr+0];
1035 qq00 = _mm_mul_ps(iq0,jq0);
1036 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1037 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1038 qq01 = _mm_mul_ps(iq0,jq1);
1039 qq02 = _mm_mul_ps(iq0,jq2);
1040 qq10 = _mm_mul_ps(iq1,jq0);
1041 qq11 = _mm_mul_ps(iq1,jq1);
1042 qq12 = _mm_mul_ps(iq1,jq2);
1043 qq20 = _mm_mul_ps(iq2,jq0);
1044 qq21 = _mm_mul_ps(iq2,jq1);
1045 qq22 = _mm_mul_ps(iq2,jq2);
1047 /* Avoid stupid compiler warnings */
1048 jnrA = jnrB = jnrC = jnrD = 0;
1049 j_coord_offsetA = 0;
1050 j_coord_offsetB = 0;
1051 j_coord_offsetC = 0;
1052 j_coord_offsetD = 0;
1057 for(iidx=0;iidx<4*DIM;iidx++)
1059 scratch[iidx] = 0.0;
1062 /* Start outer loop over neighborlists */
1063 for(iidx=0; iidx<nri; iidx++)
1065 /* Load shift vector for this list */
1066 i_shift_offset = DIM*shiftidx[iidx];
1068 /* Load limits for loop over neighbors */
1069 j_index_start = jindex[iidx];
1070 j_index_end = jindex[iidx+1];
1072 /* Get outer coordinate index */
1074 i_coord_offset = DIM*inr;
1076 /* Load i particle coords and add shift vector */
1077 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1078 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1080 fix0 = _mm_setzero_ps();
1081 fiy0 = _mm_setzero_ps();
1082 fiz0 = _mm_setzero_ps();
1083 fix1 = _mm_setzero_ps();
1084 fiy1 = _mm_setzero_ps();
1085 fiz1 = _mm_setzero_ps();
1086 fix2 = _mm_setzero_ps();
1087 fiy2 = _mm_setzero_ps();
1088 fiz2 = _mm_setzero_ps();
1090 /* Start inner kernel loop */
1091 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1094 /* Get j neighbor index, and coordinate index */
1096 jnrB = jjnr[jidx+1];
1097 jnrC = jjnr[jidx+2];
1098 jnrD = jjnr[jidx+3];
1099 j_coord_offsetA = DIM*jnrA;
1100 j_coord_offsetB = DIM*jnrB;
1101 j_coord_offsetC = DIM*jnrC;
1102 j_coord_offsetD = DIM*jnrD;
1104 /* load j atom coordinates */
1105 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1106 x+j_coord_offsetC,x+j_coord_offsetD,
1107 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1109 /* Calculate displacement vector */
1110 dx00 = _mm_sub_ps(ix0,jx0);
1111 dy00 = _mm_sub_ps(iy0,jy0);
1112 dz00 = _mm_sub_ps(iz0,jz0);
1113 dx01 = _mm_sub_ps(ix0,jx1);
1114 dy01 = _mm_sub_ps(iy0,jy1);
1115 dz01 = _mm_sub_ps(iz0,jz1);
1116 dx02 = _mm_sub_ps(ix0,jx2);
1117 dy02 = _mm_sub_ps(iy0,jy2);
1118 dz02 = _mm_sub_ps(iz0,jz2);
1119 dx10 = _mm_sub_ps(ix1,jx0);
1120 dy10 = _mm_sub_ps(iy1,jy0);
1121 dz10 = _mm_sub_ps(iz1,jz0);
1122 dx11 = _mm_sub_ps(ix1,jx1);
1123 dy11 = _mm_sub_ps(iy1,jy1);
1124 dz11 = _mm_sub_ps(iz1,jz1);
1125 dx12 = _mm_sub_ps(ix1,jx2);
1126 dy12 = _mm_sub_ps(iy1,jy2);
1127 dz12 = _mm_sub_ps(iz1,jz2);
1128 dx20 = _mm_sub_ps(ix2,jx0);
1129 dy20 = _mm_sub_ps(iy2,jy0);
1130 dz20 = _mm_sub_ps(iz2,jz0);
1131 dx21 = _mm_sub_ps(ix2,jx1);
1132 dy21 = _mm_sub_ps(iy2,jy1);
1133 dz21 = _mm_sub_ps(iz2,jz1);
1134 dx22 = _mm_sub_ps(ix2,jx2);
1135 dy22 = _mm_sub_ps(iy2,jy2);
1136 dz22 = _mm_sub_ps(iz2,jz2);
1138 /* Calculate squared distance and things based on it */
1139 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1140 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1141 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1142 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1143 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1144 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1145 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1146 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1147 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1149 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1150 rinv01 = gmx_mm_invsqrt_ps(rsq01);
1151 rinv02 = gmx_mm_invsqrt_ps(rsq02);
1152 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1153 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1154 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1155 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1156 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1157 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1159 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1160 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
1161 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
1162 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1163 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1164 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1165 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1166 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1167 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1169 fjx0 = _mm_setzero_ps();
1170 fjy0 = _mm_setzero_ps();
1171 fjz0 = _mm_setzero_ps();
1172 fjx1 = _mm_setzero_ps();
1173 fjy1 = _mm_setzero_ps();
1174 fjz1 = _mm_setzero_ps();
1175 fjx2 = _mm_setzero_ps();
1176 fjy2 = _mm_setzero_ps();
1177 fjz2 = _mm_setzero_ps();
1179 /**************************
1180 * CALCULATE INTERACTIONS *
1181 **************************/
1183 r00 = _mm_mul_ps(rsq00,rinv00);
1185 /* Calculate table index by multiplying r with table scale and truncate to integer */
1186 rt = _mm_mul_ps(r00,vftabscale);
1187 vfitab = _mm_cvttps_epi32(rt);
1189 vfeps = _mm_frcz_ps(rt);
1191 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1193 twovfeps = _mm_add_ps(vfeps,vfeps);
1194 vfitab = _mm_slli_epi32(vfitab,3);
1196 /* COULOMB ELECTROSTATICS */
1197 velec = _mm_mul_ps(qq00,rinv00);
1198 felec = _mm_mul_ps(velec,rinvsq00);
1200 /* CUBIC SPLINE TABLE DISPERSION */
1201 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1202 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1203 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1204 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1205 _MM_TRANSPOSE4_PS(Y,F,G,H);
1206 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1207 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1208 fvdw6 = _mm_mul_ps(c6_00,FF);
1210 /* CUBIC SPLINE TABLE REPULSION */
1211 vfitab = _mm_add_epi32(vfitab,ifour);
1212 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1213 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1214 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1215 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1216 _MM_TRANSPOSE4_PS(Y,F,G,H);
1217 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1218 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1219 fvdw12 = _mm_mul_ps(c12_00,FF);
1220 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1222 fscal = _mm_add_ps(felec,fvdw);
1224 /* Update vectorial force */
1225 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1226 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1227 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1229 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1230 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1231 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1233 /**************************
1234 * CALCULATE INTERACTIONS *
1235 **************************/
1237 /* COULOMB ELECTROSTATICS */
1238 velec = _mm_mul_ps(qq01,rinv01);
1239 felec = _mm_mul_ps(velec,rinvsq01);
1243 /* Update vectorial force */
1244 fix0 = _mm_macc_ps(dx01,fscal,fix0);
1245 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
1246 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
1248 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
1249 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
1250 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
1252 /**************************
1253 * CALCULATE INTERACTIONS *
1254 **************************/
1256 /* COULOMB ELECTROSTATICS */
1257 velec = _mm_mul_ps(qq02,rinv02);
1258 felec = _mm_mul_ps(velec,rinvsq02);
1262 /* Update vectorial force */
1263 fix0 = _mm_macc_ps(dx02,fscal,fix0);
1264 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
1265 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
1267 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
1268 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
1269 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
1271 /**************************
1272 * CALCULATE INTERACTIONS *
1273 **************************/
1275 /* COULOMB ELECTROSTATICS */
1276 velec = _mm_mul_ps(qq10,rinv10);
1277 felec = _mm_mul_ps(velec,rinvsq10);
1281 /* Update vectorial force */
1282 fix1 = _mm_macc_ps(dx10,fscal,fix1);
1283 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
1284 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
1286 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
1287 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
1288 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
1290 /**************************
1291 * CALCULATE INTERACTIONS *
1292 **************************/
1294 /* COULOMB ELECTROSTATICS */
1295 velec = _mm_mul_ps(qq11,rinv11);
1296 felec = _mm_mul_ps(velec,rinvsq11);
1300 /* Update vectorial force */
1301 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1302 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1303 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1305 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1306 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1307 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1309 /**************************
1310 * CALCULATE INTERACTIONS *
1311 **************************/
1313 /* COULOMB ELECTROSTATICS */
1314 velec = _mm_mul_ps(qq12,rinv12);
1315 felec = _mm_mul_ps(velec,rinvsq12);
1319 /* Update vectorial force */
1320 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1321 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1322 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1324 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1325 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1326 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1328 /**************************
1329 * CALCULATE INTERACTIONS *
1330 **************************/
1332 /* COULOMB ELECTROSTATICS */
1333 velec = _mm_mul_ps(qq20,rinv20);
1334 felec = _mm_mul_ps(velec,rinvsq20);
1338 /* Update vectorial force */
1339 fix2 = _mm_macc_ps(dx20,fscal,fix2);
1340 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
1341 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
1343 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
1344 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
1345 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
1347 /**************************
1348 * CALCULATE INTERACTIONS *
1349 **************************/
1351 /* COULOMB ELECTROSTATICS */
1352 velec = _mm_mul_ps(qq21,rinv21);
1353 felec = _mm_mul_ps(velec,rinvsq21);
1357 /* Update vectorial force */
1358 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1359 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1360 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1362 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1363 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1364 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1366 /**************************
1367 * CALCULATE INTERACTIONS *
1368 **************************/
1370 /* COULOMB ELECTROSTATICS */
1371 velec = _mm_mul_ps(qq22,rinv22);
1372 felec = _mm_mul_ps(velec,rinvsq22);
1376 /* Update vectorial force */
1377 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1378 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1379 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1381 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1382 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1383 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1385 fjptrA = f+j_coord_offsetA;
1386 fjptrB = f+j_coord_offsetB;
1387 fjptrC = f+j_coord_offsetC;
1388 fjptrD = f+j_coord_offsetD;
1390 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1391 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1393 /* Inner loop uses 297 flops */
1396 if(jidx<j_index_end)
1399 /* Get j neighbor index, and coordinate index */
1400 jnrlistA = jjnr[jidx];
1401 jnrlistB = jjnr[jidx+1];
1402 jnrlistC = jjnr[jidx+2];
1403 jnrlistD = jjnr[jidx+3];
1404 /* Sign of each element will be negative for non-real atoms.
1405 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1406 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1408 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1409 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1410 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1411 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1412 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1413 j_coord_offsetA = DIM*jnrA;
1414 j_coord_offsetB = DIM*jnrB;
1415 j_coord_offsetC = DIM*jnrC;
1416 j_coord_offsetD = DIM*jnrD;
1418 /* load j atom coordinates */
1419 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1420 x+j_coord_offsetC,x+j_coord_offsetD,
1421 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1423 /* Calculate displacement vector */
1424 dx00 = _mm_sub_ps(ix0,jx0);
1425 dy00 = _mm_sub_ps(iy0,jy0);
1426 dz00 = _mm_sub_ps(iz0,jz0);
1427 dx01 = _mm_sub_ps(ix0,jx1);
1428 dy01 = _mm_sub_ps(iy0,jy1);
1429 dz01 = _mm_sub_ps(iz0,jz1);
1430 dx02 = _mm_sub_ps(ix0,jx2);
1431 dy02 = _mm_sub_ps(iy0,jy2);
1432 dz02 = _mm_sub_ps(iz0,jz2);
1433 dx10 = _mm_sub_ps(ix1,jx0);
1434 dy10 = _mm_sub_ps(iy1,jy0);
1435 dz10 = _mm_sub_ps(iz1,jz0);
1436 dx11 = _mm_sub_ps(ix1,jx1);
1437 dy11 = _mm_sub_ps(iy1,jy1);
1438 dz11 = _mm_sub_ps(iz1,jz1);
1439 dx12 = _mm_sub_ps(ix1,jx2);
1440 dy12 = _mm_sub_ps(iy1,jy2);
1441 dz12 = _mm_sub_ps(iz1,jz2);
1442 dx20 = _mm_sub_ps(ix2,jx0);
1443 dy20 = _mm_sub_ps(iy2,jy0);
1444 dz20 = _mm_sub_ps(iz2,jz0);
1445 dx21 = _mm_sub_ps(ix2,jx1);
1446 dy21 = _mm_sub_ps(iy2,jy1);
1447 dz21 = _mm_sub_ps(iz2,jz1);
1448 dx22 = _mm_sub_ps(ix2,jx2);
1449 dy22 = _mm_sub_ps(iy2,jy2);
1450 dz22 = _mm_sub_ps(iz2,jz2);
1452 /* Calculate squared distance and things based on it */
1453 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1454 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1455 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1456 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1457 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1458 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1459 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1460 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1461 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1463 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1464 rinv01 = gmx_mm_invsqrt_ps(rsq01);
1465 rinv02 = gmx_mm_invsqrt_ps(rsq02);
1466 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1467 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1468 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1469 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1470 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1471 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1473 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1474 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
1475 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
1476 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1477 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1478 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1479 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1480 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1481 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1483 fjx0 = _mm_setzero_ps();
1484 fjy0 = _mm_setzero_ps();
1485 fjz0 = _mm_setzero_ps();
1486 fjx1 = _mm_setzero_ps();
1487 fjy1 = _mm_setzero_ps();
1488 fjz1 = _mm_setzero_ps();
1489 fjx2 = _mm_setzero_ps();
1490 fjy2 = _mm_setzero_ps();
1491 fjz2 = _mm_setzero_ps();
1493 /**************************
1494 * CALCULATE INTERACTIONS *
1495 **************************/
1497 r00 = _mm_mul_ps(rsq00,rinv00);
1498 r00 = _mm_andnot_ps(dummy_mask,r00);
1500 /* Calculate table index by multiplying r with table scale and truncate to integer */
1501 rt = _mm_mul_ps(r00,vftabscale);
1502 vfitab = _mm_cvttps_epi32(rt);
1504 vfeps = _mm_frcz_ps(rt);
1506 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1508 twovfeps = _mm_add_ps(vfeps,vfeps);
1509 vfitab = _mm_slli_epi32(vfitab,3);
1511 /* COULOMB ELECTROSTATICS */
1512 velec = _mm_mul_ps(qq00,rinv00);
1513 felec = _mm_mul_ps(velec,rinvsq00);
1515 /* CUBIC SPLINE TABLE DISPERSION */
1516 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1517 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1518 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1519 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1520 _MM_TRANSPOSE4_PS(Y,F,G,H);
1521 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1522 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1523 fvdw6 = _mm_mul_ps(c6_00,FF);
1525 /* CUBIC SPLINE TABLE REPULSION */
1526 vfitab = _mm_add_epi32(vfitab,ifour);
1527 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1528 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1529 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1530 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1531 _MM_TRANSPOSE4_PS(Y,F,G,H);
1532 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1533 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1534 fvdw12 = _mm_mul_ps(c12_00,FF);
1535 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1537 fscal = _mm_add_ps(felec,fvdw);
1539 fscal = _mm_andnot_ps(dummy_mask,fscal);
1541 /* Update vectorial force */
1542 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1543 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1544 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1546 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1547 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1548 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1550 /**************************
1551 * CALCULATE INTERACTIONS *
1552 **************************/
1554 /* COULOMB ELECTROSTATICS */
1555 velec = _mm_mul_ps(qq01,rinv01);
1556 felec = _mm_mul_ps(velec,rinvsq01);
1560 fscal = _mm_andnot_ps(dummy_mask,fscal);
1562 /* Update vectorial force */
1563 fix0 = _mm_macc_ps(dx01,fscal,fix0);
1564 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
1565 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
1567 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
1568 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
1569 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
1571 /**************************
1572 * CALCULATE INTERACTIONS *
1573 **************************/
1575 /* COULOMB ELECTROSTATICS */
1576 velec = _mm_mul_ps(qq02,rinv02);
1577 felec = _mm_mul_ps(velec,rinvsq02);
1581 fscal = _mm_andnot_ps(dummy_mask,fscal);
1583 /* Update vectorial force */
1584 fix0 = _mm_macc_ps(dx02,fscal,fix0);
1585 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
1586 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
1588 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
1589 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
1590 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
1592 /**************************
1593 * CALCULATE INTERACTIONS *
1594 **************************/
1596 /* COULOMB ELECTROSTATICS */
1597 velec = _mm_mul_ps(qq10,rinv10);
1598 felec = _mm_mul_ps(velec,rinvsq10);
1602 fscal = _mm_andnot_ps(dummy_mask,fscal);
1604 /* Update vectorial force */
1605 fix1 = _mm_macc_ps(dx10,fscal,fix1);
1606 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
1607 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
1609 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
1610 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
1611 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
1613 /**************************
1614 * CALCULATE INTERACTIONS *
1615 **************************/
1617 /* COULOMB ELECTROSTATICS */
1618 velec = _mm_mul_ps(qq11,rinv11);
1619 felec = _mm_mul_ps(velec,rinvsq11);
1623 fscal = _mm_andnot_ps(dummy_mask,fscal);
1625 /* Update vectorial force */
1626 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1627 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1628 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1630 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1631 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1632 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1634 /**************************
1635 * CALCULATE INTERACTIONS *
1636 **************************/
1638 /* COULOMB ELECTROSTATICS */
1639 velec = _mm_mul_ps(qq12,rinv12);
1640 felec = _mm_mul_ps(velec,rinvsq12);
1644 fscal = _mm_andnot_ps(dummy_mask,fscal);
1646 /* Update vectorial force */
1647 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1648 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1649 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1651 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1652 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1653 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1655 /**************************
1656 * CALCULATE INTERACTIONS *
1657 **************************/
1659 /* COULOMB ELECTROSTATICS */
1660 velec = _mm_mul_ps(qq20,rinv20);
1661 felec = _mm_mul_ps(velec,rinvsq20);
1665 fscal = _mm_andnot_ps(dummy_mask,fscal);
1667 /* Update vectorial force */
1668 fix2 = _mm_macc_ps(dx20,fscal,fix2);
1669 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
1670 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
1672 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
1673 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
1674 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
1676 /**************************
1677 * CALCULATE INTERACTIONS *
1678 **************************/
1680 /* COULOMB ELECTROSTATICS */
1681 velec = _mm_mul_ps(qq21,rinv21);
1682 felec = _mm_mul_ps(velec,rinvsq21);
1686 fscal = _mm_andnot_ps(dummy_mask,fscal);
1688 /* Update vectorial force */
1689 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1690 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1691 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1693 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1694 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1695 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1697 /**************************
1698 * CALCULATE INTERACTIONS *
1699 **************************/
1701 /* COULOMB ELECTROSTATICS */
1702 velec = _mm_mul_ps(qq22,rinv22);
1703 felec = _mm_mul_ps(velec,rinvsq22);
1707 fscal = _mm_andnot_ps(dummy_mask,fscal);
1709 /* Update vectorial force */
1710 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1711 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1712 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1714 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1715 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1716 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1718 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1719 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1720 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1721 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1723 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1724 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1726 /* Inner loop uses 298 flops */
1729 /* End of innermost loop */
1731 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1732 f+i_coord_offset,fshift+i_shift_offset);
1734 /* Increment number of inner iterations */
1735 inneriter += j_index_end - j_index_start;
1737 /* Outer loop uses 18 flops */
1740 /* Increment number of outer iterations */
1743 /* Update outer/inner flops */
1745 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*298);