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_GeomW4W4_VF_avx_128_fma_single
38 * Electrostatics interaction: Coulomb
39 * VdW interaction: CubicSplineTable
40 * Geometry: Water4-Water4
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_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;
76 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
77 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
78 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
79 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
80 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
81 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
82 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
83 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
84 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
85 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
86 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
87 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
88 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
89 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
90 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
91 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
92 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
93 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
94 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
95 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
98 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
101 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
102 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
104 __m128i ifour = _mm_set1_epi32(4);
105 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
107 __m128 dummy_mask,cutoff_mask;
108 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
109 __m128 one = _mm_set1_ps(1.0);
110 __m128 two = _mm_set1_ps(2.0);
116 jindex = nlist->jindex;
118 shiftidx = nlist->shift;
120 shiftvec = fr->shift_vec[0];
121 fshift = fr->fshift[0];
122 facel = _mm_set1_ps(fr->epsfac);
123 charge = mdatoms->chargeA;
124 nvdwtype = fr->ntype;
126 vdwtype = mdatoms->typeA;
128 vftab = kernel_data->table_vdw->data;
129 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
131 /* Setup water-specific parameters */
132 inr = nlist->iinr[0];
133 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
134 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
135 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
136 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
138 jq1 = _mm_set1_ps(charge[inr+1]);
139 jq2 = _mm_set1_ps(charge[inr+2]);
140 jq3 = _mm_set1_ps(charge[inr+3]);
141 vdwjidx0A = 2*vdwtype[inr+0];
142 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
143 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
144 qq11 = _mm_mul_ps(iq1,jq1);
145 qq12 = _mm_mul_ps(iq1,jq2);
146 qq13 = _mm_mul_ps(iq1,jq3);
147 qq21 = _mm_mul_ps(iq2,jq1);
148 qq22 = _mm_mul_ps(iq2,jq2);
149 qq23 = _mm_mul_ps(iq2,jq3);
150 qq31 = _mm_mul_ps(iq3,jq1);
151 qq32 = _mm_mul_ps(iq3,jq2);
152 qq33 = _mm_mul_ps(iq3,jq3);
154 /* Avoid stupid compiler warnings */
155 jnrA = jnrB = jnrC = jnrD = 0;
164 for(iidx=0;iidx<4*DIM;iidx++)
169 /* Start outer loop over neighborlists */
170 for(iidx=0; iidx<nri; iidx++)
172 /* Load shift vector for this list */
173 i_shift_offset = DIM*shiftidx[iidx];
175 /* Load limits for loop over neighbors */
176 j_index_start = jindex[iidx];
177 j_index_end = jindex[iidx+1];
179 /* Get outer coordinate index */
181 i_coord_offset = DIM*inr;
183 /* Load i particle coords and add shift vector */
184 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
185 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
187 fix0 = _mm_setzero_ps();
188 fiy0 = _mm_setzero_ps();
189 fiz0 = _mm_setzero_ps();
190 fix1 = _mm_setzero_ps();
191 fiy1 = _mm_setzero_ps();
192 fiz1 = _mm_setzero_ps();
193 fix2 = _mm_setzero_ps();
194 fiy2 = _mm_setzero_ps();
195 fiz2 = _mm_setzero_ps();
196 fix3 = _mm_setzero_ps();
197 fiy3 = _mm_setzero_ps();
198 fiz3 = _mm_setzero_ps();
200 /* Reset potential sums */
201 velecsum = _mm_setzero_ps();
202 vvdwsum = _mm_setzero_ps();
204 /* Start inner kernel loop */
205 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
208 /* Get j neighbor index, and coordinate index */
213 j_coord_offsetA = DIM*jnrA;
214 j_coord_offsetB = DIM*jnrB;
215 j_coord_offsetC = DIM*jnrC;
216 j_coord_offsetD = DIM*jnrD;
218 /* load j atom coordinates */
219 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
220 x+j_coord_offsetC,x+j_coord_offsetD,
221 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
222 &jy2,&jz2,&jx3,&jy3,&jz3);
224 /* Calculate displacement vector */
225 dx00 = _mm_sub_ps(ix0,jx0);
226 dy00 = _mm_sub_ps(iy0,jy0);
227 dz00 = _mm_sub_ps(iz0,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 dx13 = _mm_sub_ps(ix1,jx3);
235 dy13 = _mm_sub_ps(iy1,jy3);
236 dz13 = _mm_sub_ps(iz1,jz3);
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);
243 dx23 = _mm_sub_ps(ix2,jx3);
244 dy23 = _mm_sub_ps(iy2,jy3);
245 dz23 = _mm_sub_ps(iz2,jz3);
246 dx31 = _mm_sub_ps(ix3,jx1);
247 dy31 = _mm_sub_ps(iy3,jy1);
248 dz31 = _mm_sub_ps(iz3,jz1);
249 dx32 = _mm_sub_ps(ix3,jx2);
250 dy32 = _mm_sub_ps(iy3,jy2);
251 dz32 = _mm_sub_ps(iz3,jz2);
252 dx33 = _mm_sub_ps(ix3,jx3);
253 dy33 = _mm_sub_ps(iy3,jy3);
254 dz33 = _mm_sub_ps(iz3,jz3);
256 /* Calculate squared distance and things based on it */
257 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
258 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
259 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
260 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
261 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
262 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
263 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
264 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
265 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
266 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
268 rinv00 = gmx_mm_invsqrt_ps(rsq00);
269 rinv11 = gmx_mm_invsqrt_ps(rsq11);
270 rinv12 = gmx_mm_invsqrt_ps(rsq12);
271 rinv13 = gmx_mm_invsqrt_ps(rsq13);
272 rinv21 = gmx_mm_invsqrt_ps(rsq21);
273 rinv22 = gmx_mm_invsqrt_ps(rsq22);
274 rinv23 = gmx_mm_invsqrt_ps(rsq23);
275 rinv31 = gmx_mm_invsqrt_ps(rsq31);
276 rinv32 = gmx_mm_invsqrt_ps(rsq32);
277 rinv33 = gmx_mm_invsqrt_ps(rsq33);
279 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
280 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
281 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
282 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
283 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
284 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
285 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
286 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
287 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
289 fjx0 = _mm_setzero_ps();
290 fjy0 = _mm_setzero_ps();
291 fjz0 = _mm_setzero_ps();
292 fjx1 = _mm_setzero_ps();
293 fjy1 = _mm_setzero_ps();
294 fjz1 = _mm_setzero_ps();
295 fjx2 = _mm_setzero_ps();
296 fjy2 = _mm_setzero_ps();
297 fjz2 = _mm_setzero_ps();
298 fjx3 = _mm_setzero_ps();
299 fjy3 = _mm_setzero_ps();
300 fjz3 = _mm_setzero_ps();
302 /**************************
303 * CALCULATE INTERACTIONS *
304 **************************/
306 r00 = _mm_mul_ps(rsq00,rinv00);
308 /* Calculate table index by multiplying r with table scale and truncate to integer */
309 rt = _mm_mul_ps(r00,vftabscale);
310 vfitab = _mm_cvttps_epi32(rt);
312 vfeps = _mm_frcz_ps(rt);
314 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
316 twovfeps = _mm_add_ps(vfeps,vfeps);
317 vfitab = _mm_slli_epi32(vfitab,3);
319 /* CUBIC SPLINE TABLE DISPERSION */
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 vvdw6 = _mm_mul_ps(c6_00,VV);
328 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
329 fvdw6 = _mm_mul_ps(c6_00,FF);
331 /* CUBIC SPLINE TABLE REPULSION */
332 vfitab = _mm_add_epi32(vfitab,ifour);
333 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
334 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
335 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
336 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
337 _MM_TRANSPOSE4_PS(Y,F,G,H);
338 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
339 VV = _mm_macc_ps(vfeps,Fp,Y);
340 vvdw12 = _mm_mul_ps(c12_00,VV);
341 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
342 fvdw12 = _mm_mul_ps(c12_00,FF);
343 vvdw = _mm_add_ps(vvdw12,vvdw6);
344 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
346 /* Update potential sum for this i atom from the interaction with this j atom. */
347 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
351 /* Update vectorial force */
352 fix0 = _mm_macc_ps(dx00,fscal,fix0);
353 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
354 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
356 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
357 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
358 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
360 /**************************
361 * CALCULATE INTERACTIONS *
362 **************************/
364 /* COULOMB ELECTROSTATICS */
365 velec = _mm_mul_ps(qq11,rinv11);
366 felec = _mm_mul_ps(velec,rinvsq11);
368 /* Update potential sum for this i atom from the interaction with this j atom. */
369 velecsum = _mm_add_ps(velecsum,velec);
373 /* Update vectorial force */
374 fix1 = _mm_macc_ps(dx11,fscal,fix1);
375 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
376 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
378 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
379 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
380 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
382 /**************************
383 * CALCULATE INTERACTIONS *
384 **************************/
386 /* COULOMB ELECTROSTATICS */
387 velec = _mm_mul_ps(qq12,rinv12);
388 felec = _mm_mul_ps(velec,rinvsq12);
390 /* Update potential sum for this i atom from the interaction with this j atom. */
391 velecsum = _mm_add_ps(velecsum,velec);
395 /* Update vectorial force */
396 fix1 = _mm_macc_ps(dx12,fscal,fix1);
397 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
398 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
400 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
401 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
402 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
404 /**************************
405 * CALCULATE INTERACTIONS *
406 **************************/
408 /* COULOMB ELECTROSTATICS */
409 velec = _mm_mul_ps(qq13,rinv13);
410 felec = _mm_mul_ps(velec,rinvsq13);
412 /* Update potential sum for this i atom from the interaction with this j atom. */
413 velecsum = _mm_add_ps(velecsum,velec);
417 /* Update vectorial force */
418 fix1 = _mm_macc_ps(dx13,fscal,fix1);
419 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
420 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
422 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
423 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
424 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
426 /**************************
427 * CALCULATE INTERACTIONS *
428 **************************/
430 /* COULOMB ELECTROSTATICS */
431 velec = _mm_mul_ps(qq21,rinv21);
432 felec = _mm_mul_ps(velec,rinvsq21);
434 /* Update potential sum for this i atom from the interaction with this j atom. */
435 velecsum = _mm_add_ps(velecsum,velec);
439 /* Update vectorial force */
440 fix2 = _mm_macc_ps(dx21,fscal,fix2);
441 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
442 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
444 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
445 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
446 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
448 /**************************
449 * CALCULATE INTERACTIONS *
450 **************************/
452 /* COULOMB ELECTROSTATICS */
453 velec = _mm_mul_ps(qq22,rinv22);
454 felec = _mm_mul_ps(velec,rinvsq22);
456 /* Update potential sum for this i atom from the interaction with this j atom. */
457 velecsum = _mm_add_ps(velecsum,velec);
461 /* Update vectorial force */
462 fix2 = _mm_macc_ps(dx22,fscal,fix2);
463 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
464 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
466 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
467 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
468 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
470 /**************************
471 * CALCULATE INTERACTIONS *
472 **************************/
474 /* COULOMB ELECTROSTATICS */
475 velec = _mm_mul_ps(qq23,rinv23);
476 felec = _mm_mul_ps(velec,rinvsq23);
478 /* Update potential sum for this i atom from the interaction with this j atom. */
479 velecsum = _mm_add_ps(velecsum,velec);
483 /* Update vectorial force */
484 fix2 = _mm_macc_ps(dx23,fscal,fix2);
485 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
486 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
488 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
489 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
490 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
492 /**************************
493 * CALCULATE INTERACTIONS *
494 **************************/
496 /* COULOMB ELECTROSTATICS */
497 velec = _mm_mul_ps(qq31,rinv31);
498 felec = _mm_mul_ps(velec,rinvsq31);
500 /* Update potential sum for this i atom from the interaction with this j atom. */
501 velecsum = _mm_add_ps(velecsum,velec);
505 /* Update vectorial force */
506 fix3 = _mm_macc_ps(dx31,fscal,fix3);
507 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
508 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
510 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
511 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
512 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
514 /**************************
515 * CALCULATE INTERACTIONS *
516 **************************/
518 /* COULOMB ELECTROSTATICS */
519 velec = _mm_mul_ps(qq32,rinv32);
520 felec = _mm_mul_ps(velec,rinvsq32);
522 /* Update potential sum for this i atom from the interaction with this j atom. */
523 velecsum = _mm_add_ps(velecsum,velec);
527 /* Update vectorial force */
528 fix3 = _mm_macc_ps(dx32,fscal,fix3);
529 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
530 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
532 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
533 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
534 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
536 /**************************
537 * CALCULATE INTERACTIONS *
538 **************************/
540 /* COULOMB ELECTROSTATICS */
541 velec = _mm_mul_ps(qq33,rinv33);
542 felec = _mm_mul_ps(velec,rinvsq33);
544 /* Update potential sum for this i atom from the interaction with this j atom. */
545 velecsum = _mm_add_ps(velecsum,velec);
549 /* Update vectorial force */
550 fix3 = _mm_macc_ps(dx33,fscal,fix3);
551 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
552 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
554 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
555 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
556 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
558 fjptrA = f+j_coord_offsetA;
559 fjptrB = f+j_coord_offsetB;
560 fjptrC = f+j_coord_offsetC;
561 fjptrD = f+j_coord_offsetD;
563 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
564 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
565 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
567 /* Inner loop uses 341 flops */
573 /* Get j neighbor index, and coordinate index */
574 jnrlistA = jjnr[jidx];
575 jnrlistB = jjnr[jidx+1];
576 jnrlistC = jjnr[jidx+2];
577 jnrlistD = jjnr[jidx+3];
578 /* Sign of each element will be negative for non-real atoms.
579 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
580 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
582 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
583 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
584 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
585 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
586 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
587 j_coord_offsetA = DIM*jnrA;
588 j_coord_offsetB = DIM*jnrB;
589 j_coord_offsetC = DIM*jnrC;
590 j_coord_offsetD = DIM*jnrD;
592 /* load j atom coordinates */
593 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
594 x+j_coord_offsetC,x+j_coord_offsetD,
595 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
596 &jy2,&jz2,&jx3,&jy3,&jz3);
598 /* Calculate displacement vector */
599 dx00 = _mm_sub_ps(ix0,jx0);
600 dy00 = _mm_sub_ps(iy0,jy0);
601 dz00 = _mm_sub_ps(iz0,jz0);
602 dx11 = _mm_sub_ps(ix1,jx1);
603 dy11 = _mm_sub_ps(iy1,jy1);
604 dz11 = _mm_sub_ps(iz1,jz1);
605 dx12 = _mm_sub_ps(ix1,jx2);
606 dy12 = _mm_sub_ps(iy1,jy2);
607 dz12 = _mm_sub_ps(iz1,jz2);
608 dx13 = _mm_sub_ps(ix1,jx3);
609 dy13 = _mm_sub_ps(iy1,jy3);
610 dz13 = _mm_sub_ps(iz1,jz3);
611 dx21 = _mm_sub_ps(ix2,jx1);
612 dy21 = _mm_sub_ps(iy2,jy1);
613 dz21 = _mm_sub_ps(iz2,jz1);
614 dx22 = _mm_sub_ps(ix2,jx2);
615 dy22 = _mm_sub_ps(iy2,jy2);
616 dz22 = _mm_sub_ps(iz2,jz2);
617 dx23 = _mm_sub_ps(ix2,jx3);
618 dy23 = _mm_sub_ps(iy2,jy3);
619 dz23 = _mm_sub_ps(iz2,jz3);
620 dx31 = _mm_sub_ps(ix3,jx1);
621 dy31 = _mm_sub_ps(iy3,jy1);
622 dz31 = _mm_sub_ps(iz3,jz1);
623 dx32 = _mm_sub_ps(ix3,jx2);
624 dy32 = _mm_sub_ps(iy3,jy2);
625 dz32 = _mm_sub_ps(iz3,jz2);
626 dx33 = _mm_sub_ps(ix3,jx3);
627 dy33 = _mm_sub_ps(iy3,jy3);
628 dz33 = _mm_sub_ps(iz3,jz3);
630 /* Calculate squared distance and things based on it */
631 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
632 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
633 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
634 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
635 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
636 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
637 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
638 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
639 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
640 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
642 rinv00 = gmx_mm_invsqrt_ps(rsq00);
643 rinv11 = gmx_mm_invsqrt_ps(rsq11);
644 rinv12 = gmx_mm_invsqrt_ps(rsq12);
645 rinv13 = gmx_mm_invsqrt_ps(rsq13);
646 rinv21 = gmx_mm_invsqrt_ps(rsq21);
647 rinv22 = gmx_mm_invsqrt_ps(rsq22);
648 rinv23 = gmx_mm_invsqrt_ps(rsq23);
649 rinv31 = gmx_mm_invsqrt_ps(rsq31);
650 rinv32 = gmx_mm_invsqrt_ps(rsq32);
651 rinv33 = gmx_mm_invsqrt_ps(rsq33);
653 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
654 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
655 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
656 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
657 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
658 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
659 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
660 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
661 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
663 fjx0 = _mm_setzero_ps();
664 fjy0 = _mm_setzero_ps();
665 fjz0 = _mm_setzero_ps();
666 fjx1 = _mm_setzero_ps();
667 fjy1 = _mm_setzero_ps();
668 fjz1 = _mm_setzero_ps();
669 fjx2 = _mm_setzero_ps();
670 fjy2 = _mm_setzero_ps();
671 fjz2 = _mm_setzero_ps();
672 fjx3 = _mm_setzero_ps();
673 fjy3 = _mm_setzero_ps();
674 fjz3 = _mm_setzero_ps();
676 /**************************
677 * CALCULATE INTERACTIONS *
678 **************************/
680 r00 = _mm_mul_ps(rsq00,rinv00);
681 r00 = _mm_andnot_ps(dummy_mask,r00);
683 /* Calculate table index by multiplying r with table scale and truncate to integer */
684 rt = _mm_mul_ps(r00,vftabscale);
685 vfitab = _mm_cvttps_epi32(rt);
687 vfeps = _mm_frcz_ps(rt);
689 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
691 twovfeps = _mm_add_ps(vfeps,vfeps);
692 vfitab = _mm_slli_epi32(vfitab,3);
694 /* CUBIC SPLINE TABLE DISPERSION */
695 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
696 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
697 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
698 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
699 _MM_TRANSPOSE4_PS(Y,F,G,H);
700 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
701 VV = _mm_macc_ps(vfeps,Fp,Y);
702 vvdw6 = _mm_mul_ps(c6_00,VV);
703 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
704 fvdw6 = _mm_mul_ps(c6_00,FF);
706 /* CUBIC SPLINE TABLE REPULSION */
707 vfitab = _mm_add_epi32(vfitab,ifour);
708 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
709 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
710 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
711 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
712 _MM_TRANSPOSE4_PS(Y,F,G,H);
713 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
714 VV = _mm_macc_ps(vfeps,Fp,Y);
715 vvdw12 = _mm_mul_ps(c12_00,VV);
716 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
717 fvdw12 = _mm_mul_ps(c12_00,FF);
718 vvdw = _mm_add_ps(vvdw12,vvdw6);
719 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
721 /* Update potential sum for this i atom from the interaction with this j atom. */
722 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
723 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
727 fscal = _mm_andnot_ps(dummy_mask,fscal);
729 /* Update vectorial force */
730 fix0 = _mm_macc_ps(dx00,fscal,fix0);
731 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
732 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
734 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
735 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
736 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
738 /**************************
739 * CALCULATE INTERACTIONS *
740 **************************/
742 /* COULOMB ELECTROSTATICS */
743 velec = _mm_mul_ps(qq11,rinv11);
744 felec = _mm_mul_ps(velec,rinvsq11);
746 /* Update potential sum for this i atom from the interaction with this j atom. */
747 velec = _mm_andnot_ps(dummy_mask,velec);
748 velecsum = _mm_add_ps(velecsum,velec);
752 fscal = _mm_andnot_ps(dummy_mask,fscal);
754 /* Update vectorial force */
755 fix1 = _mm_macc_ps(dx11,fscal,fix1);
756 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
757 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
759 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
760 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
761 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
763 /**************************
764 * CALCULATE INTERACTIONS *
765 **************************/
767 /* COULOMB ELECTROSTATICS */
768 velec = _mm_mul_ps(qq12,rinv12);
769 felec = _mm_mul_ps(velec,rinvsq12);
771 /* Update potential sum for this i atom from the interaction with this j atom. */
772 velec = _mm_andnot_ps(dummy_mask,velec);
773 velecsum = _mm_add_ps(velecsum,velec);
777 fscal = _mm_andnot_ps(dummy_mask,fscal);
779 /* Update vectorial force */
780 fix1 = _mm_macc_ps(dx12,fscal,fix1);
781 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
782 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
784 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
785 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
786 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
788 /**************************
789 * CALCULATE INTERACTIONS *
790 **************************/
792 /* COULOMB ELECTROSTATICS */
793 velec = _mm_mul_ps(qq13,rinv13);
794 felec = _mm_mul_ps(velec,rinvsq13);
796 /* Update potential sum for this i atom from the interaction with this j atom. */
797 velec = _mm_andnot_ps(dummy_mask,velec);
798 velecsum = _mm_add_ps(velecsum,velec);
802 fscal = _mm_andnot_ps(dummy_mask,fscal);
804 /* Update vectorial force */
805 fix1 = _mm_macc_ps(dx13,fscal,fix1);
806 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
807 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
809 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
810 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
811 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
813 /**************************
814 * CALCULATE INTERACTIONS *
815 **************************/
817 /* COULOMB ELECTROSTATICS */
818 velec = _mm_mul_ps(qq21,rinv21);
819 felec = _mm_mul_ps(velec,rinvsq21);
821 /* Update potential sum for this i atom from the interaction with this j atom. */
822 velec = _mm_andnot_ps(dummy_mask,velec);
823 velecsum = _mm_add_ps(velecsum,velec);
827 fscal = _mm_andnot_ps(dummy_mask,fscal);
829 /* Update vectorial force */
830 fix2 = _mm_macc_ps(dx21,fscal,fix2);
831 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
832 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
834 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
835 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
836 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
838 /**************************
839 * CALCULATE INTERACTIONS *
840 **************************/
842 /* COULOMB ELECTROSTATICS */
843 velec = _mm_mul_ps(qq22,rinv22);
844 felec = _mm_mul_ps(velec,rinvsq22);
846 /* Update potential sum for this i atom from the interaction with this j atom. */
847 velec = _mm_andnot_ps(dummy_mask,velec);
848 velecsum = _mm_add_ps(velecsum,velec);
852 fscal = _mm_andnot_ps(dummy_mask,fscal);
854 /* Update vectorial force */
855 fix2 = _mm_macc_ps(dx22,fscal,fix2);
856 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
857 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
859 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
860 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
861 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
863 /**************************
864 * CALCULATE INTERACTIONS *
865 **************************/
867 /* COULOMB ELECTROSTATICS */
868 velec = _mm_mul_ps(qq23,rinv23);
869 felec = _mm_mul_ps(velec,rinvsq23);
871 /* Update potential sum for this i atom from the interaction with this j atom. */
872 velec = _mm_andnot_ps(dummy_mask,velec);
873 velecsum = _mm_add_ps(velecsum,velec);
877 fscal = _mm_andnot_ps(dummy_mask,fscal);
879 /* Update vectorial force */
880 fix2 = _mm_macc_ps(dx23,fscal,fix2);
881 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
882 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
884 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
885 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
886 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
888 /**************************
889 * CALCULATE INTERACTIONS *
890 **************************/
892 /* COULOMB ELECTROSTATICS */
893 velec = _mm_mul_ps(qq31,rinv31);
894 felec = _mm_mul_ps(velec,rinvsq31);
896 /* Update potential sum for this i atom from the interaction with this j atom. */
897 velec = _mm_andnot_ps(dummy_mask,velec);
898 velecsum = _mm_add_ps(velecsum,velec);
902 fscal = _mm_andnot_ps(dummy_mask,fscal);
904 /* Update vectorial force */
905 fix3 = _mm_macc_ps(dx31,fscal,fix3);
906 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
907 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
909 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
910 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
911 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
913 /**************************
914 * CALCULATE INTERACTIONS *
915 **************************/
917 /* COULOMB ELECTROSTATICS */
918 velec = _mm_mul_ps(qq32,rinv32);
919 felec = _mm_mul_ps(velec,rinvsq32);
921 /* Update potential sum for this i atom from the interaction with this j atom. */
922 velec = _mm_andnot_ps(dummy_mask,velec);
923 velecsum = _mm_add_ps(velecsum,velec);
927 fscal = _mm_andnot_ps(dummy_mask,fscal);
929 /* Update vectorial force */
930 fix3 = _mm_macc_ps(dx32,fscal,fix3);
931 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
932 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
934 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
935 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
936 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
938 /**************************
939 * CALCULATE INTERACTIONS *
940 **************************/
942 /* COULOMB ELECTROSTATICS */
943 velec = _mm_mul_ps(qq33,rinv33);
944 felec = _mm_mul_ps(velec,rinvsq33);
946 /* Update potential sum for this i atom from the interaction with this j atom. */
947 velec = _mm_andnot_ps(dummy_mask,velec);
948 velecsum = _mm_add_ps(velecsum,velec);
952 fscal = _mm_andnot_ps(dummy_mask,fscal);
954 /* Update vectorial force */
955 fix3 = _mm_macc_ps(dx33,fscal,fix3);
956 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
957 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
959 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
960 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
961 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
963 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
964 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
965 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
966 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
968 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
969 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
970 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
972 /* Inner loop uses 342 flops */
975 /* End of innermost loop */
977 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
978 f+i_coord_offset,fshift+i_shift_offset);
981 /* Update potential energies */
982 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
983 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
985 /* Increment number of inner iterations */
986 inneriter += j_index_end - j_index_start;
988 /* Outer loop uses 26 flops */
991 /* Increment number of outer iterations */
994 /* Update outer/inner flops */
996 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*342);
999 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_F_avx_128_fma_single
1000 * Electrostatics interaction: Coulomb
1001 * VdW interaction: CubicSplineTable
1002 * Geometry: Water4-Water4
1003 * Calculate force/pot: Force
1006 nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_F_avx_128_fma_single
1007 (t_nblist * gmx_restrict nlist,
1008 rvec * gmx_restrict xx,
1009 rvec * gmx_restrict ff,
1010 t_forcerec * gmx_restrict fr,
1011 t_mdatoms * gmx_restrict mdatoms,
1012 nb_kernel_data_t * gmx_restrict kernel_data,
1013 t_nrnb * gmx_restrict nrnb)
1015 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1016 * just 0 for non-waters.
1017 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
1018 * jnr indices corresponding to data put in the four positions in the SIMD register.
1020 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1021 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1022 int jnrA,jnrB,jnrC,jnrD;
1023 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1024 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1025 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1026 real rcutoff_scalar;
1027 real *shiftvec,*fshift,*x,*f;
1028 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1029 real scratch[4*DIM];
1030 __m128 fscal,rcutoff,rcutoff2,jidxall;
1032 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1034 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1036 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1038 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1039 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1040 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1041 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1042 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1043 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1044 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1045 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1046 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1047 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1048 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1049 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1050 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1051 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1052 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1053 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1054 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1055 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1056 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1057 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1060 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1063 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
1064 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
1066 __m128i ifour = _mm_set1_epi32(4);
1067 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
1069 __m128 dummy_mask,cutoff_mask;
1070 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1071 __m128 one = _mm_set1_ps(1.0);
1072 __m128 two = _mm_set1_ps(2.0);
1078 jindex = nlist->jindex;
1080 shiftidx = nlist->shift;
1082 shiftvec = fr->shift_vec[0];
1083 fshift = fr->fshift[0];
1084 facel = _mm_set1_ps(fr->epsfac);
1085 charge = mdatoms->chargeA;
1086 nvdwtype = fr->ntype;
1087 vdwparam = fr->nbfp;
1088 vdwtype = mdatoms->typeA;
1090 vftab = kernel_data->table_vdw->data;
1091 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
1093 /* Setup water-specific parameters */
1094 inr = nlist->iinr[0];
1095 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1096 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1097 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1098 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1100 jq1 = _mm_set1_ps(charge[inr+1]);
1101 jq2 = _mm_set1_ps(charge[inr+2]);
1102 jq3 = _mm_set1_ps(charge[inr+3]);
1103 vdwjidx0A = 2*vdwtype[inr+0];
1104 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1105 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1106 qq11 = _mm_mul_ps(iq1,jq1);
1107 qq12 = _mm_mul_ps(iq1,jq2);
1108 qq13 = _mm_mul_ps(iq1,jq3);
1109 qq21 = _mm_mul_ps(iq2,jq1);
1110 qq22 = _mm_mul_ps(iq2,jq2);
1111 qq23 = _mm_mul_ps(iq2,jq3);
1112 qq31 = _mm_mul_ps(iq3,jq1);
1113 qq32 = _mm_mul_ps(iq3,jq2);
1114 qq33 = _mm_mul_ps(iq3,jq3);
1116 /* Avoid stupid compiler warnings */
1117 jnrA = jnrB = jnrC = jnrD = 0;
1118 j_coord_offsetA = 0;
1119 j_coord_offsetB = 0;
1120 j_coord_offsetC = 0;
1121 j_coord_offsetD = 0;
1126 for(iidx=0;iidx<4*DIM;iidx++)
1128 scratch[iidx] = 0.0;
1131 /* Start outer loop over neighborlists */
1132 for(iidx=0; iidx<nri; iidx++)
1134 /* Load shift vector for this list */
1135 i_shift_offset = DIM*shiftidx[iidx];
1137 /* Load limits for loop over neighbors */
1138 j_index_start = jindex[iidx];
1139 j_index_end = jindex[iidx+1];
1141 /* Get outer coordinate index */
1143 i_coord_offset = DIM*inr;
1145 /* Load i particle coords and add shift vector */
1146 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1147 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1149 fix0 = _mm_setzero_ps();
1150 fiy0 = _mm_setzero_ps();
1151 fiz0 = _mm_setzero_ps();
1152 fix1 = _mm_setzero_ps();
1153 fiy1 = _mm_setzero_ps();
1154 fiz1 = _mm_setzero_ps();
1155 fix2 = _mm_setzero_ps();
1156 fiy2 = _mm_setzero_ps();
1157 fiz2 = _mm_setzero_ps();
1158 fix3 = _mm_setzero_ps();
1159 fiy3 = _mm_setzero_ps();
1160 fiz3 = _mm_setzero_ps();
1162 /* Start inner kernel loop */
1163 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1166 /* Get j neighbor index, and coordinate index */
1168 jnrB = jjnr[jidx+1];
1169 jnrC = jjnr[jidx+2];
1170 jnrD = jjnr[jidx+3];
1171 j_coord_offsetA = DIM*jnrA;
1172 j_coord_offsetB = DIM*jnrB;
1173 j_coord_offsetC = DIM*jnrC;
1174 j_coord_offsetD = DIM*jnrD;
1176 /* load j atom coordinates */
1177 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1178 x+j_coord_offsetC,x+j_coord_offsetD,
1179 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1180 &jy2,&jz2,&jx3,&jy3,&jz3);
1182 /* Calculate displacement vector */
1183 dx00 = _mm_sub_ps(ix0,jx0);
1184 dy00 = _mm_sub_ps(iy0,jy0);
1185 dz00 = _mm_sub_ps(iz0,jz0);
1186 dx11 = _mm_sub_ps(ix1,jx1);
1187 dy11 = _mm_sub_ps(iy1,jy1);
1188 dz11 = _mm_sub_ps(iz1,jz1);
1189 dx12 = _mm_sub_ps(ix1,jx2);
1190 dy12 = _mm_sub_ps(iy1,jy2);
1191 dz12 = _mm_sub_ps(iz1,jz2);
1192 dx13 = _mm_sub_ps(ix1,jx3);
1193 dy13 = _mm_sub_ps(iy1,jy3);
1194 dz13 = _mm_sub_ps(iz1,jz3);
1195 dx21 = _mm_sub_ps(ix2,jx1);
1196 dy21 = _mm_sub_ps(iy2,jy1);
1197 dz21 = _mm_sub_ps(iz2,jz1);
1198 dx22 = _mm_sub_ps(ix2,jx2);
1199 dy22 = _mm_sub_ps(iy2,jy2);
1200 dz22 = _mm_sub_ps(iz2,jz2);
1201 dx23 = _mm_sub_ps(ix2,jx3);
1202 dy23 = _mm_sub_ps(iy2,jy3);
1203 dz23 = _mm_sub_ps(iz2,jz3);
1204 dx31 = _mm_sub_ps(ix3,jx1);
1205 dy31 = _mm_sub_ps(iy3,jy1);
1206 dz31 = _mm_sub_ps(iz3,jz1);
1207 dx32 = _mm_sub_ps(ix3,jx2);
1208 dy32 = _mm_sub_ps(iy3,jy2);
1209 dz32 = _mm_sub_ps(iz3,jz2);
1210 dx33 = _mm_sub_ps(ix3,jx3);
1211 dy33 = _mm_sub_ps(iy3,jy3);
1212 dz33 = _mm_sub_ps(iz3,jz3);
1214 /* Calculate squared distance and things based on it */
1215 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1216 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1217 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1218 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1219 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1220 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1221 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1222 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1223 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1224 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1226 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1227 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1228 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1229 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1230 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1231 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1232 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1233 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1234 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1235 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1237 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1238 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1239 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1240 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1241 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1242 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1243 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1244 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1245 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1247 fjx0 = _mm_setzero_ps();
1248 fjy0 = _mm_setzero_ps();
1249 fjz0 = _mm_setzero_ps();
1250 fjx1 = _mm_setzero_ps();
1251 fjy1 = _mm_setzero_ps();
1252 fjz1 = _mm_setzero_ps();
1253 fjx2 = _mm_setzero_ps();
1254 fjy2 = _mm_setzero_ps();
1255 fjz2 = _mm_setzero_ps();
1256 fjx3 = _mm_setzero_ps();
1257 fjy3 = _mm_setzero_ps();
1258 fjz3 = _mm_setzero_ps();
1260 /**************************
1261 * CALCULATE INTERACTIONS *
1262 **************************/
1264 r00 = _mm_mul_ps(rsq00,rinv00);
1266 /* Calculate table index by multiplying r with table scale and truncate to integer */
1267 rt = _mm_mul_ps(r00,vftabscale);
1268 vfitab = _mm_cvttps_epi32(rt);
1270 vfeps = _mm_frcz_ps(rt);
1272 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1274 twovfeps = _mm_add_ps(vfeps,vfeps);
1275 vfitab = _mm_slli_epi32(vfitab,3);
1277 /* CUBIC SPLINE TABLE DISPERSION */
1278 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1279 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1280 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1281 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1282 _MM_TRANSPOSE4_PS(Y,F,G,H);
1283 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1284 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1285 fvdw6 = _mm_mul_ps(c6_00,FF);
1287 /* CUBIC SPLINE TABLE REPULSION */
1288 vfitab = _mm_add_epi32(vfitab,ifour);
1289 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1290 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1291 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1292 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1293 _MM_TRANSPOSE4_PS(Y,F,G,H);
1294 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1295 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1296 fvdw12 = _mm_mul_ps(c12_00,FF);
1297 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1301 /* Update vectorial force */
1302 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1303 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1304 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1306 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1307 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1308 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1310 /**************************
1311 * CALCULATE INTERACTIONS *
1312 **************************/
1314 /* COULOMB ELECTROSTATICS */
1315 velec = _mm_mul_ps(qq11,rinv11);
1316 felec = _mm_mul_ps(velec,rinvsq11);
1320 /* Update vectorial force */
1321 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1322 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1323 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1325 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1326 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1327 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1329 /**************************
1330 * CALCULATE INTERACTIONS *
1331 **************************/
1333 /* COULOMB ELECTROSTATICS */
1334 velec = _mm_mul_ps(qq12,rinv12);
1335 felec = _mm_mul_ps(velec,rinvsq12);
1339 /* Update vectorial force */
1340 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1341 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1342 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1344 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1345 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1346 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1348 /**************************
1349 * CALCULATE INTERACTIONS *
1350 **************************/
1352 /* COULOMB ELECTROSTATICS */
1353 velec = _mm_mul_ps(qq13,rinv13);
1354 felec = _mm_mul_ps(velec,rinvsq13);
1358 /* Update vectorial force */
1359 fix1 = _mm_macc_ps(dx13,fscal,fix1);
1360 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
1361 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
1363 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
1364 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
1365 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
1367 /**************************
1368 * CALCULATE INTERACTIONS *
1369 **************************/
1371 /* COULOMB ELECTROSTATICS */
1372 velec = _mm_mul_ps(qq21,rinv21);
1373 felec = _mm_mul_ps(velec,rinvsq21);
1377 /* Update vectorial force */
1378 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1379 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1380 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1382 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1383 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1384 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1386 /**************************
1387 * CALCULATE INTERACTIONS *
1388 **************************/
1390 /* COULOMB ELECTROSTATICS */
1391 velec = _mm_mul_ps(qq22,rinv22);
1392 felec = _mm_mul_ps(velec,rinvsq22);
1396 /* Update vectorial force */
1397 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1398 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1399 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1401 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1402 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1403 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1405 /**************************
1406 * CALCULATE INTERACTIONS *
1407 **************************/
1409 /* COULOMB ELECTROSTATICS */
1410 velec = _mm_mul_ps(qq23,rinv23);
1411 felec = _mm_mul_ps(velec,rinvsq23);
1415 /* Update vectorial force */
1416 fix2 = _mm_macc_ps(dx23,fscal,fix2);
1417 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
1418 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
1420 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
1421 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
1422 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
1424 /**************************
1425 * CALCULATE INTERACTIONS *
1426 **************************/
1428 /* COULOMB ELECTROSTATICS */
1429 velec = _mm_mul_ps(qq31,rinv31);
1430 felec = _mm_mul_ps(velec,rinvsq31);
1434 /* Update vectorial force */
1435 fix3 = _mm_macc_ps(dx31,fscal,fix3);
1436 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
1437 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
1439 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
1440 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
1441 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
1443 /**************************
1444 * CALCULATE INTERACTIONS *
1445 **************************/
1447 /* COULOMB ELECTROSTATICS */
1448 velec = _mm_mul_ps(qq32,rinv32);
1449 felec = _mm_mul_ps(velec,rinvsq32);
1453 /* Update vectorial force */
1454 fix3 = _mm_macc_ps(dx32,fscal,fix3);
1455 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
1456 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
1458 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
1459 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
1460 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
1462 /**************************
1463 * CALCULATE INTERACTIONS *
1464 **************************/
1466 /* COULOMB ELECTROSTATICS */
1467 velec = _mm_mul_ps(qq33,rinv33);
1468 felec = _mm_mul_ps(velec,rinvsq33);
1472 /* Update vectorial force */
1473 fix3 = _mm_macc_ps(dx33,fscal,fix3);
1474 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
1475 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
1477 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
1478 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
1479 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
1481 fjptrA = f+j_coord_offsetA;
1482 fjptrB = f+j_coord_offsetB;
1483 fjptrC = f+j_coord_offsetC;
1484 fjptrD = f+j_coord_offsetD;
1486 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1487 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1488 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1490 /* Inner loop uses 324 flops */
1493 if(jidx<j_index_end)
1496 /* Get j neighbor index, and coordinate index */
1497 jnrlistA = jjnr[jidx];
1498 jnrlistB = jjnr[jidx+1];
1499 jnrlistC = jjnr[jidx+2];
1500 jnrlistD = jjnr[jidx+3];
1501 /* Sign of each element will be negative for non-real atoms.
1502 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1503 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1505 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1506 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1507 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1508 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1509 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1510 j_coord_offsetA = DIM*jnrA;
1511 j_coord_offsetB = DIM*jnrB;
1512 j_coord_offsetC = DIM*jnrC;
1513 j_coord_offsetD = DIM*jnrD;
1515 /* load j atom coordinates */
1516 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1517 x+j_coord_offsetC,x+j_coord_offsetD,
1518 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1519 &jy2,&jz2,&jx3,&jy3,&jz3);
1521 /* Calculate displacement vector */
1522 dx00 = _mm_sub_ps(ix0,jx0);
1523 dy00 = _mm_sub_ps(iy0,jy0);
1524 dz00 = _mm_sub_ps(iz0,jz0);
1525 dx11 = _mm_sub_ps(ix1,jx1);
1526 dy11 = _mm_sub_ps(iy1,jy1);
1527 dz11 = _mm_sub_ps(iz1,jz1);
1528 dx12 = _mm_sub_ps(ix1,jx2);
1529 dy12 = _mm_sub_ps(iy1,jy2);
1530 dz12 = _mm_sub_ps(iz1,jz2);
1531 dx13 = _mm_sub_ps(ix1,jx3);
1532 dy13 = _mm_sub_ps(iy1,jy3);
1533 dz13 = _mm_sub_ps(iz1,jz3);
1534 dx21 = _mm_sub_ps(ix2,jx1);
1535 dy21 = _mm_sub_ps(iy2,jy1);
1536 dz21 = _mm_sub_ps(iz2,jz1);
1537 dx22 = _mm_sub_ps(ix2,jx2);
1538 dy22 = _mm_sub_ps(iy2,jy2);
1539 dz22 = _mm_sub_ps(iz2,jz2);
1540 dx23 = _mm_sub_ps(ix2,jx3);
1541 dy23 = _mm_sub_ps(iy2,jy3);
1542 dz23 = _mm_sub_ps(iz2,jz3);
1543 dx31 = _mm_sub_ps(ix3,jx1);
1544 dy31 = _mm_sub_ps(iy3,jy1);
1545 dz31 = _mm_sub_ps(iz3,jz1);
1546 dx32 = _mm_sub_ps(ix3,jx2);
1547 dy32 = _mm_sub_ps(iy3,jy2);
1548 dz32 = _mm_sub_ps(iz3,jz2);
1549 dx33 = _mm_sub_ps(ix3,jx3);
1550 dy33 = _mm_sub_ps(iy3,jy3);
1551 dz33 = _mm_sub_ps(iz3,jz3);
1553 /* Calculate squared distance and things based on it */
1554 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1555 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1556 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1557 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1558 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1559 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1560 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1561 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1562 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1563 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1565 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1566 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1567 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1568 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1569 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1570 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1571 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1572 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1573 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1574 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1576 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1577 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1578 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1579 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1580 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1581 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1582 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1583 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1584 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1586 fjx0 = _mm_setzero_ps();
1587 fjy0 = _mm_setzero_ps();
1588 fjz0 = _mm_setzero_ps();
1589 fjx1 = _mm_setzero_ps();
1590 fjy1 = _mm_setzero_ps();
1591 fjz1 = _mm_setzero_ps();
1592 fjx2 = _mm_setzero_ps();
1593 fjy2 = _mm_setzero_ps();
1594 fjz2 = _mm_setzero_ps();
1595 fjx3 = _mm_setzero_ps();
1596 fjy3 = _mm_setzero_ps();
1597 fjz3 = _mm_setzero_ps();
1599 /**************************
1600 * CALCULATE INTERACTIONS *
1601 **************************/
1603 r00 = _mm_mul_ps(rsq00,rinv00);
1604 r00 = _mm_andnot_ps(dummy_mask,r00);
1606 /* Calculate table index by multiplying r with table scale and truncate to integer */
1607 rt = _mm_mul_ps(r00,vftabscale);
1608 vfitab = _mm_cvttps_epi32(rt);
1610 vfeps = _mm_frcz_ps(rt);
1612 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1614 twovfeps = _mm_add_ps(vfeps,vfeps);
1615 vfitab = _mm_slli_epi32(vfitab,3);
1617 /* CUBIC SPLINE TABLE DISPERSION */
1618 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1619 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1620 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1621 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1622 _MM_TRANSPOSE4_PS(Y,F,G,H);
1623 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1624 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1625 fvdw6 = _mm_mul_ps(c6_00,FF);
1627 /* CUBIC SPLINE TABLE REPULSION */
1628 vfitab = _mm_add_epi32(vfitab,ifour);
1629 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1630 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1631 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1632 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1633 _MM_TRANSPOSE4_PS(Y,F,G,H);
1634 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1635 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1636 fvdw12 = _mm_mul_ps(c12_00,FF);
1637 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1641 fscal = _mm_andnot_ps(dummy_mask,fscal);
1643 /* Update vectorial force */
1644 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1645 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1646 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1648 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1649 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1650 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1652 /**************************
1653 * CALCULATE INTERACTIONS *
1654 **************************/
1656 /* COULOMB ELECTROSTATICS */
1657 velec = _mm_mul_ps(qq11,rinv11);
1658 felec = _mm_mul_ps(velec,rinvsq11);
1662 fscal = _mm_andnot_ps(dummy_mask,fscal);
1664 /* Update vectorial force */
1665 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1666 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1667 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1669 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1670 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1671 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1673 /**************************
1674 * CALCULATE INTERACTIONS *
1675 **************************/
1677 /* COULOMB ELECTROSTATICS */
1678 velec = _mm_mul_ps(qq12,rinv12);
1679 felec = _mm_mul_ps(velec,rinvsq12);
1683 fscal = _mm_andnot_ps(dummy_mask,fscal);
1685 /* Update vectorial force */
1686 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1687 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1688 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1690 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1691 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1692 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1694 /**************************
1695 * CALCULATE INTERACTIONS *
1696 **************************/
1698 /* COULOMB ELECTROSTATICS */
1699 velec = _mm_mul_ps(qq13,rinv13);
1700 felec = _mm_mul_ps(velec,rinvsq13);
1704 fscal = _mm_andnot_ps(dummy_mask,fscal);
1706 /* Update vectorial force */
1707 fix1 = _mm_macc_ps(dx13,fscal,fix1);
1708 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
1709 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
1711 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
1712 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
1713 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
1715 /**************************
1716 * CALCULATE INTERACTIONS *
1717 **************************/
1719 /* COULOMB ELECTROSTATICS */
1720 velec = _mm_mul_ps(qq21,rinv21);
1721 felec = _mm_mul_ps(velec,rinvsq21);
1725 fscal = _mm_andnot_ps(dummy_mask,fscal);
1727 /* Update vectorial force */
1728 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1729 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1730 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1732 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1733 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1734 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1736 /**************************
1737 * CALCULATE INTERACTIONS *
1738 **************************/
1740 /* COULOMB ELECTROSTATICS */
1741 velec = _mm_mul_ps(qq22,rinv22);
1742 felec = _mm_mul_ps(velec,rinvsq22);
1746 fscal = _mm_andnot_ps(dummy_mask,fscal);
1748 /* Update vectorial force */
1749 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1750 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1751 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1753 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1754 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1755 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1757 /**************************
1758 * CALCULATE INTERACTIONS *
1759 **************************/
1761 /* COULOMB ELECTROSTATICS */
1762 velec = _mm_mul_ps(qq23,rinv23);
1763 felec = _mm_mul_ps(velec,rinvsq23);
1767 fscal = _mm_andnot_ps(dummy_mask,fscal);
1769 /* Update vectorial force */
1770 fix2 = _mm_macc_ps(dx23,fscal,fix2);
1771 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
1772 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
1774 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
1775 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
1776 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
1778 /**************************
1779 * CALCULATE INTERACTIONS *
1780 **************************/
1782 /* COULOMB ELECTROSTATICS */
1783 velec = _mm_mul_ps(qq31,rinv31);
1784 felec = _mm_mul_ps(velec,rinvsq31);
1788 fscal = _mm_andnot_ps(dummy_mask,fscal);
1790 /* Update vectorial force */
1791 fix3 = _mm_macc_ps(dx31,fscal,fix3);
1792 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
1793 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
1795 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
1796 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
1797 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
1799 /**************************
1800 * CALCULATE INTERACTIONS *
1801 **************************/
1803 /* COULOMB ELECTROSTATICS */
1804 velec = _mm_mul_ps(qq32,rinv32);
1805 felec = _mm_mul_ps(velec,rinvsq32);
1809 fscal = _mm_andnot_ps(dummy_mask,fscal);
1811 /* Update vectorial force */
1812 fix3 = _mm_macc_ps(dx32,fscal,fix3);
1813 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
1814 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
1816 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
1817 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
1818 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
1820 /**************************
1821 * CALCULATE INTERACTIONS *
1822 **************************/
1824 /* COULOMB ELECTROSTATICS */
1825 velec = _mm_mul_ps(qq33,rinv33);
1826 felec = _mm_mul_ps(velec,rinvsq33);
1830 fscal = _mm_andnot_ps(dummy_mask,fscal);
1832 /* Update vectorial force */
1833 fix3 = _mm_macc_ps(dx33,fscal,fix3);
1834 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
1835 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
1837 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
1838 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
1839 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
1841 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1842 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1843 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1844 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1846 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1847 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1848 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1850 /* Inner loop uses 325 flops */
1853 /* End of innermost loop */
1855 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1856 f+i_coord_offset,fshift+i_shift_offset);
1858 /* Increment number of inner iterations */
1859 inneriter += j_index_end - j_index_start;
1861 /* Outer loop uses 24 flops */
1864 /* Increment number of outer iterations */
1867 /* Update outer/inner flops */
1869 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*325);