2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
5 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
6 * and including many others, as listed in the AUTHORS file in the
7 * top-level source directory and at http://www.gromacs.org.
9 * GROMACS is free software; you can redistribute it and/or
10 * modify it under the terms of the GNU Lesser General Public License
11 * as published by the Free Software Foundation; either version 2.1
12 * of the License, or (at your option) any later version.
14 * GROMACS is distributed in the hope that it will be useful,
15 * but WITHOUT ANY WARRANTY; without even the implied warranty of
16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
17 * Lesser General Public License for more details.
19 * You should have received a copy of the GNU Lesser General Public
20 * License along with GROMACS; if not, see
21 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
22 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
24 * If you want to redistribute modifications to GROMACS, please
25 * consider that scientific software is very special. Version
26 * control is crucial - bugs must be traceable. We will be happy to
27 * consider code for inclusion in the official distribution, but
28 * derived work must not be called official GROMACS. Details are found
29 * in the README & COPYING files - if they are missing, get the
30 * official version at http://www.gromacs.org.
32 * To help us fund GROMACS development, we humbly ask that you cite
33 * the research papers on the package. Check out http://www.gromacs.org.
36 * Note: this file was generated by the GROMACS avx_128_fma_single kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
46 #include "gromacs/math/vec.h"
49 #include "gromacs/simd/math_x86_avx_128_fma_single.h"
50 #include "kernelutil_x86_avx_128_fma_single.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwCSTab_GeomW3W3_VF_avx_128_fma_single
54 * Electrostatics interaction: Coulomb
55 * VdW interaction: CubicSplineTable
56 * Geometry: Water3-Water3
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecCoul_VdwCSTab_GeomW3W3_VF_avx_128_fma_single
61 (t_nblist * gmx_restrict nlist,
62 rvec * gmx_restrict xx,
63 rvec * gmx_restrict ff,
64 t_forcerec * gmx_restrict fr,
65 t_mdatoms * gmx_restrict mdatoms,
66 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
67 t_nrnb * gmx_restrict nrnb)
69 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
70 * just 0 for non-waters.
71 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
72 * jnr indices corresponding to data put in the four positions in the SIMD register.
74 int i_shift_offset,i_coord_offset,outeriter,inneriter;
75 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
76 int jnrA,jnrB,jnrC,jnrD;
77 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
78 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
79 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
81 real *shiftvec,*fshift,*x,*f;
82 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
84 __m128 fscal,rcutoff,rcutoff2,jidxall;
86 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
88 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
90 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
91 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
92 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
93 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
94 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
95 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
96 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
97 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
98 __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
99 __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
100 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
101 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
102 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
103 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
104 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
105 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
106 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
109 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
112 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
113 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
115 __m128i ifour = _mm_set1_epi32(4);
116 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
118 __m128 dummy_mask,cutoff_mask;
119 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
120 __m128 one = _mm_set1_ps(1.0);
121 __m128 two = _mm_set1_ps(2.0);
127 jindex = nlist->jindex;
129 shiftidx = nlist->shift;
131 shiftvec = fr->shift_vec[0];
132 fshift = fr->fshift[0];
133 facel = _mm_set1_ps(fr->epsfac);
134 charge = mdatoms->chargeA;
135 nvdwtype = fr->ntype;
137 vdwtype = mdatoms->typeA;
139 vftab = kernel_data->table_vdw->data;
140 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
142 /* Setup water-specific parameters */
143 inr = nlist->iinr[0];
144 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
145 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
146 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
147 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
149 jq0 = _mm_set1_ps(charge[inr+0]);
150 jq1 = _mm_set1_ps(charge[inr+1]);
151 jq2 = _mm_set1_ps(charge[inr+2]);
152 vdwjidx0A = 2*vdwtype[inr+0];
153 qq00 = _mm_mul_ps(iq0,jq0);
154 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
155 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
156 qq01 = _mm_mul_ps(iq0,jq1);
157 qq02 = _mm_mul_ps(iq0,jq2);
158 qq10 = _mm_mul_ps(iq1,jq0);
159 qq11 = _mm_mul_ps(iq1,jq1);
160 qq12 = _mm_mul_ps(iq1,jq2);
161 qq20 = _mm_mul_ps(iq2,jq0);
162 qq21 = _mm_mul_ps(iq2,jq1);
163 qq22 = _mm_mul_ps(iq2,jq2);
165 /* Avoid stupid compiler warnings */
166 jnrA = jnrB = jnrC = jnrD = 0;
175 for(iidx=0;iidx<4*DIM;iidx++)
180 /* Start outer loop over neighborlists */
181 for(iidx=0; iidx<nri; iidx++)
183 /* Load shift vector for this list */
184 i_shift_offset = DIM*shiftidx[iidx];
186 /* Load limits for loop over neighbors */
187 j_index_start = jindex[iidx];
188 j_index_end = jindex[iidx+1];
190 /* Get outer coordinate index */
192 i_coord_offset = DIM*inr;
194 /* Load i particle coords and add shift vector */
195 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
196 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
198 fix0 = _mm_setzero_ps();
199 fiy0 = _mm_setzero_ps();
200 fiz0 = _mm_setzero_ps();
201 fix1 = _mm_setzero_ps();
202 fiy1 = _mm_setzero_ps();
203 fiz1 = _mm_setzero_ps();
204 fix2 = _mm_setzero_ps();
205 fiy2 = _mm_setzero_ps();
206 fiz2 = _mm_setzero_ps();
208 /* Reset potential sums */
209 velecsum = _mm_setzero_ps();
210 vvdwsum = _mm_setzero_ps();
212 /* Start inner kernel loop */
213 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
216 /* Get j neighbor index, and coordinate index */
221 j_coord_offsetA = DIM*jnrA;
222 j_coord_offsetB = DIM*jnrB;
223 j_coord_offsetC = DIM*jnrC;
224 j_coord_offsetD = DIM*jnrD;
226 /* load j atom coordinates */
227 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
228 x+j_coord_offsetC,x+j_coord_offsetD,
229 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
231 /* Calculate displacement vector */
232 dx00 = _mm_sub_ps(ix0,jx0);
233 dy00 = _mm_sub_ps(iy0,jy0);
234 dz00 = _mm_sub_ps(iz0,jz0);
235 dx01 = _mm_sub_ps(ix0,jx1);
236 dy01 = _mm_sub_ps(iy0,jy1);
237 dz01 = _mm_sub_ps(iz0,jz1);
238 dx02 = _mm_sub_ps(ix0,jx2);
239 dy02 = _mm_sub_ps(iy0,jy2);
240 dz02 = _mm_sub_ps(iz0,jz2);
241 dx10 = _mm_sub_ps(ix1,jx0);
242 dy10 = _mm_sub_ps(iy1,jy0);
243 dz10 = _mm_sub_ps(iz1,jz0);
244 dx11 = _mm_sub_ps(ix1,jx1);
245 dy11 = _mm_sub_ps(iy1,jy1);
246 dz11 = _mm_sub_ps(iz1,jz1);
247 dx12 = _mm_sub_ps(ix1,jx2);
248 dy12 = _mm_sub_ps(iy1,jy2);
249 dz12 = _mm_sub_ps(iz1,jz2);
250 dx20 = _mm_sub_ps(ix2,jx0);
251 dy20 = _mm_sub_ps(iy2,jy0);
252 dz20 = _mm_sub_ps(iz2,jz0);
253 dx21 = _mm_sub_ps(ix2,jx1);
254 dy21 = _mm_sub_ps(iy2,jy1);
255 dz21 = _mm_sub_ps(iz2,jz1);
256 dx22 = _mm_sub_ps(ix2,jx2);
257 dy22 = _mm_sub_ps(iy2,jy2);
258 dz22 = _mm_sub_ps(iz2,jz2);
260 /* Calculate squared distance and things based on it */
261 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
262 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
263 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
264 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
265 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
266 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
267 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
268 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
269 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
271 rinv00 = gmx_mm_invsqrt_ps(rsq00);
272 rinv01 = gmx_mm_invsqrt_ps(rsq01);
273 rinv02 = gmx_mm_invsqrt_ps(rsq02);
274 rinv10 = gmx_mm_invsqrt_ps(rsq10);
275 rinv11 = gmx_mm_invsqrt_ps(rsq11);
276 rinv12 = gmx_mm_invsqrt_ps(rsq12);
277 rinv20 = gmx_mm_invsqrt_ps(rsq20);
278 rinv21 = gmx_mm_invsqrt_ps(rsq21);
279 rinv22 = gmx_mm_invsqrt_ps(rsq22);
281 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
282 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
283 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
284 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
285 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
286 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
287 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
288 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
289 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
291 fjx0 = _mm_setzero_ps();
292 fjy0 = _mm_setzero_ps();
293 fjz0 = _mm_setzero_ps();
294 fjx1 = _mm_setzero_ps();
295 fjy1 = _mm_setzero_ps();
296 fjz1 = _mm_setzero_ps();
297 fjx2 = _mm_setzero_ps();
298 fjy2 = _mm_setzero_ps();
299 fjz2 = _mm_setzero_ps();
301 /**************************
302 * CALCULATE INTERACTIONS *
303 **************************/
305 r00 = _mm_mul_ps(rsq00,rinv00);
307 /* Calculate table index by multiplying r with table scale and truncate to integer */
308 rt = _mm_mul_ps(r00,vftabscale);
309 vfitab = _mm_cvttps_epi32(rt);
311 vfeps = _mm_frcz_ps(rt);
313 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
315 twovfeps = _mm_add_ps(vfeps,vfeps);
316 vfitab = _mm_slli_epi32(vfitab,3);
318 /* COULOMB ELECTROSTATICS */
319 velec = _mm_mul_ps(qq00,rinv00);
320 felec = _mm_mul_ps(velec,rinvsq00);
322 /* CUBIC SPLINE TABLE DISPERSION */
323 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
324 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
325 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
326 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
327 _MM_TRANSPOSE4_PS(Y,F,G,H);
328 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
329 VV = _mm_macc_ps(vfeps,Fp,Y);
330 vvdw6 = _mm_mul_ps(c6_00,VV);
331 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
332 fvdw6 = _mm_mul_ps(c6_00,FF);
334 /* CUBIC SPLINE TABLE REPULSION */
335 vfitab = _mm_add_epi32(vfitab,ifour);
336 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
337 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
338 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
339 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
340 _MM_TRANSPOSE4_PS(Y,F,G,H);
341 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
342 VV = _mm_macc_ps(vfeps,Fp,Y);
343 vvdw12 = _mm_mul_ps(c12_00,VV);
344 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
345 fvdw12 = _mm_mul_ps(c12_00,FF);
346 vvdw = _mm_add_ps(vvdw12,vvdw6);
347 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
349 /* Update potential sum for this i atom from the interaction with this j atom. */
350 velecsum = _mm_add_ps(velecsum,velec);
351 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
353 fscal = _mm_add_ps(felec,fvdw);
355 /* Update vectorial force */
356 fix0 = _mm_macc_ps(dx00,fscal,fix0);
357 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
358 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
360 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
361 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
362 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
364 /**************************
365 * CALCULATE INTERACTIONS *
366 **************************/
368 /* COULOMB ELECTROSTATICS */
369 velec = _mm_mul_ps(qq01,rinv01);
370 felec = _mm_mul_ps(velec,rinvsq01);
372 /* Update potential sum for this i atom from the interaction with this j atom. */
373 velecsum = _mm_add_ps(velecsum,velec);
377 /* Update vectorial force */
378 fix0 = _mm_macc_ps(dx01,fscal,fix0);
379 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
380 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
382 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
383 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
384 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
386 /**************************
387 * CALCULATE INTERACTIONS *
388 **************************/
390 /* COULOMB ELECTROSTATICS */
391 velec = _mm_mul_ps(qq02,rinv02);
392 felec = _mm_mul_ps(velec,rinvsq02);
394 /* Update potential sum for this i atom from the interaction with this j atom. */
395 velecsum = _mm_add_ps(velecsum,velec);
399 /* Update vectorial force */
400 fix0 = _mm_macc_ps(dx02,fscal,fix0);
401 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
402 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
404 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
405 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
406 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
408 /**************************
409 * CALCULATE INTERACTIONS *
410 **************************/
412 /* COULOMB ELECTROSTATICS */
413 velec = _mm_mul_ps(qq10,rinv10);
414 felec = _mm_mul_ps(velec,rinvsq10);
416 /* Update potential sum for this i atom from the interaction with this j atom. */
417 velecsum = _mm_add_ps(velecsum,velec);
421 /* Update vectorial force */
422 fix1 = _mm_macc_ps(dx10,fscal,fix1);
423 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
424 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
426 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
427 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
428 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
430 /**************************
431 * CALCULATE INTERACTIONS *
432 **************************/
434 /* COULOMB ELECTROSTATICS */
435 velec = _mm_mul_ps(qq11,rinv11);
436 felec = _mm_mul_ps(velec,rinvsq11);
438 /* Update potential sum for this i atom from the interaction with this j atom. */
439 velecsum = _mm_add_ps(velecsum,velec);
443 /* Update vectorial force */
444 fix1 = _mm_macc_ps(dx11,fscal,fix1);
445 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
446 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
448 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
449 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
450 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
452 /**************************
453 * CALCULATE INTERACTIONS *
454 **************************/
456 /* COULOMB ELECTROSTATICS */
457 velec = _mm_mul_ps(qq12,rinv12);
458 felec = _mm_mul_ps(velec,rinvsq12);
460 /* Update potential sum for this i atom from the interaction with this j atom. */
461 velecsum = _mm_add_ps(velecsum,velec);
465 /* Update vectorial force */
466 fix1 = _mm_macc_ps(dx12,fscal,fix1);
467 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
468 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
470 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
471 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
472 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
474 /**************************
475 * CALCULATE INTERACTIONS *
476 **************************/
478 /* COULOMB ELECTROSTATICS */
479 velec = _mm_mul_ps(qq20,rinv20);
480 felec = _mm_mul_ps(velec,rinvsq20);
482 /* Update potential sum for this i atom from the interaction with this j atom. */
483 velecsum = _mm_add_ps(velecsum,velec);
487 /* Update vectorial force */
488 fix2 = _mm_macc_ps(dx20,fscal,fix2);
489 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
490 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
492 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
493 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
494 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
496 /**************************
497 * CALCULATE INTERACTIONS *
498 **************************/
500 /* COULOMB ELECTROSTATICS */
501 velec = _mm_mul_ps(qq21,rinv21);
502 felec = _mm_mul_ps(velec,rinvsq21);
504 /* Update potential sum for this i atom from the interaction with this j atom. */
505 velecsum = _mm_add_ps(velecsum,velec);
509 /* Update vectorial force */
510 fix2 = _mm_macc_ps(dx21,fscal,fix2);
511 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
512 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
514 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
515 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
516 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
518 /**************************
519 * CALCULATE INTERACTIONS *
520 **************************/
522 /* COULOMB ELECTROSTATICS */
523 velec = _mm_mul_ps(qq22,rinv22);
524 felec = _mm_mul_ps(velec,rinvsq22);
526 /* Update potential sum for this i atom from the interaction with this j atom. */
527 velecsum = _mm_add_ps(velecsum,velec);
531 /* Update vectorial force */
532 fix2 = _mm_macc_ps(dx22,fscal,fix2);
533 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
534 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
536 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
537 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
538 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
540 fjptrA = f+j_coord_offsetA;
541 fjptrB = f+j_coord_offsetB;
542 fjptrC = f+j_coord_offsetC;
543 fjptrD = f+j_coord_offsetD;
545 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
546 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
548 /* Inner loop uses 314 flops */
554 /* Get j neighbor index, and coordinate index */
555 jnrlistA = jjnr[jidx];
556 jnrlistB = jjnr[jidx+1];
557 jnrlistC = jjnr[jidx+2];
558 jnrlistD = jjnr[jidx+3];
559 /* Sign of each element will be negative for non-real atoms.
560 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
561 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
563 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
564 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
565 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
566 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
567 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
568 j_coord_offsetA = DIM*jnrA;
569 j_coord_offsetB = DIM*jnrB;
570 j_coord_offsetC = DIM*jnrC;
571 j_coord_offsetD = DIM*jnrD;
573 /* load j atom coordinates */
574 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
575 x+j_coord_offsetC,x+j_coord_offsetD,
576 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
578 /* Calculate displacement vector */
579 dx00 = _mm_sub_ps(ix0,jx0);
580 dy00 = _mm_sub_ps(iy0,jy0);
581 dz00 = _mm_sub_ps(iz0,jz0);
582 dx01 = _mm_sub_ps(ix0,jx1);
583 dy01 = _mm_sub_ps(iy0,jy1);
584 dz01 = _mm_sub_ps(iz0,jz1);
585 dx02 = _mm_sub_ps(ix0,jx2);
586 dy02 = _mm_sub_ps(iy0,jy2);
587 dz02 = _mm_sub_ps(iz0,jz2);
588 dx10 = _mm_sub_ps(ix1,jx0);
589 dy10 = _mm_sub_ps(iy1,jy0);
590 dz10 = _mm_sub_ps(iz1,jz0);
591 dx11 = _mm_sub_ps(ix1,jx1);
592 dy11 = _mm_sub_ps(iy1,jy1);
593 dz11 = _mm_sub_ps(iz1,jz1);
594 dx12 = _mm_sub_ps(ix1,jx2);
595 dy12 = _mm_sub_ps(iy1,jy2);
596 dz12 = _mm_sub_ps(iz1,jz2);
597 dx20 = _mm_sub_ps(ix2,jx0);
598 dy20 = _mm_sub_ps(iy2,jy0);
599 dz20 = _mm_sub_ps(iz2,jz0);
600 dx21 = _mm_sub_ps(ix2,jx1);
601 dy21 = _mm_sub_ps(iy2,jy1);
602 dz21 = _mm_sub_ps(iz2,jz1);
603 dx22 = _mm_sub_ps(ix2,jx2);
604 dy22 = _mm_sub_ps(iy2,jy2);
605 dz22 = _mm_sub_ps(iz2,jz2);
607 /* Calculate squared distance and things based on it */
608 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
609 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
610 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
611 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
612 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
613 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
614 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
615 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
616 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
618 rinv00 = gmx_mm_invsqrt_ps(rsq00);
619 rinv01 = gmx_mm_invsqrt_ps(rsq01);
620 rinv02 = gmx_mm_invsqrt_ps(rsq02);
621 rinv10 = gmx_mm_invsqrt_ps(rsq10);
622 rinv11 = gmx_mm_invsqrt_ps(rsq11);
623 rinv12 = gmx_mm_invsqrt_ps(rsq12);
624 rinv20 = gmx_mm_invsqrt_ps(rsq20);
625 rinv21 = gmx_mm_invsqrt_ps(rsq21);
626 rinv22 = gmx_mm_invsqrt_ps(rsq22);
628 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
629 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
630 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
631 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
632 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
633 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
634 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
635 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
636 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
638 fjx0 = _mm_setzero_ps();
639 fjy0 = _mm_setzero_ps();
640 fjz0 = _mm_setzero_ps();
641 fjx1 = _mm_setzero_ps();
642 fjy1 = _mm_setzero_ps();
643 fjz1 = _mm_setzero_ps();
644 fjx2 = _mm_setzero_ps();
645 fjy2 = _mm_setzero_ps();
646 fjz2 = _mm_setzero_ps();
648 /**************************
649 * CALCULATE INTERACTIONS *
650 **************************/
652 r00 = _mm_mul_ps(rsq00,rinv00);
653 r00 = _mm_andnot_ps(dummy_mask,r00);
655 /* Calculate table index by multiplying r with table scale and truncate to integer */
656 rt = _mm_mul_ps(r00,vftabscale);
657 vfitab = _mm_cvttps_epi32(rt);
659 vfeps = _mm_frcz_ps(rt);
661 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
663 twovfeps = _mm_add_ps(vfeps,vfeps);
664 vfitab = _mm_slli_epi32(vfitab,3);
666 /* COULOMB ELECTROSTATICS */
667 velec = _mm_mul_ps(qq00,rinv00);
668 felec = _mm_mul_ps(velec,rinvsq00);
670 /* CUBIC SPLINE TABLE DISPERSION */
671 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
672 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
673 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
674 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
675 _MM_TRANSPOSE4_PS(Y,F,G,H);
676 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
677 VV = _mm_macc_ps(vfeps,Fp,Y);
678 vvdw6 = _mm_mul_ps(c6_00,VV);
679 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
680 fvdw6 = _mm_mul_ps(c6_00,FF);
682 /* CUBIC SPLINE TABLE REPULSION */
683 vfitab = _mm_add_epi32(vfitab,ifour);
684 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
685 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
686 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
687 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
688 _MM_TRANSPOSE4_PS(Y,F,G,H);
689 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
690 VV = _mm_macc_ps(vfeps,Fp,Y);
691 vvdw12 = _mm_mul_ps(c12_00,VV);
692 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
693 fvdw12 = _mm_mul_ps(c12_00,FF);
694 vvdw = _mm_add_ps(vvdw12,vvdw6);
695 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
697 /* Update potential sum for this i atom from the interaction with this j atom. */
698 velec = _mm_andnot_ps(dummy_mask,velec);
699 velecsum = _mm_add_ps(velecsum,velec);
700 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
701 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
703 fscal = _mm_add_ps(felec,fvdw);
705 fscal = _mm_andnot_ps(dummy_mask,fscal);
707 /* Update vectorial force */
708 fix0 = _mm_macc_ps(dx00,fscal,fix0);
709 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
710 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
712 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
713 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
714 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
716 /**************************
717 * CALCULATE INTERACTIONS *
718 **************************/
720 /* COULOMB ELECTROSTATICS */
721 velec = _mm_mul_ps(qq01,rinv01);
722 felec = _mm_mul_ps(velec,rinvsq01);
724 /* Update potential sum for this i atom from the interaction with this j atom. */
725 velec = _mm_andnot_ps(dummy_mask,velec);
726 velecsum = _mm_add_ps(velecsum,velec);
730 fscal = _mm_andnot_ps(dummy_mask,fscal);
732 /* Update vectorial force */
733 fix0 = _mm_macc_ps(dx01,fscal,fix0);
734 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
735 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
737 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
738 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
739 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
741 /**************************
742 * CALCULATE INTERACTIONS *
743 **************************/
745 /* COULOMB ELECTROSTATICS */
746 velec = _mm_mul_ps(qq02,rinv02);
747 felec = _mm_mul_ps(velec,rinvsq02);
749 /* Update potential sum for this i atom from the interaction with this j atom. */
750 velec = _mm_andnot_ps(dummy_mask,velec);
751 velecsum = _mm_add_ps(velecsum,velec);
755 fscal = _mm_andnot_ps(dummy_mask,fscal);
757 /* Update vectorial force */
758 fix0 = _mm_macc_ps(dx02,fscal,fix0);
759 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
760 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
762 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
763 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
764 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
766 /**************************
767 * CALCULATE INTERACTIONS *
768 **************************/
770 /* COULOMB ELECTROSTATICS */
771 velec = _mm_mul_ps(qq10,rinv10);
772 felec = _mm_mul_ps(velec,rinvsq10);
774 /* Update potential sum for this i atom from the interaction with this j atom. */
775 velec = _mm_andnot_ps(dummy_mask,velec);
776 velecsum = _mm_add_ps(velecsum,velec);
780 fscal = _mm_andnot_ps(dummy_mask,fscal);
782 /* Update vectorial force */
783 fix1 = _mm_macc_ps(dx10,fscal,fix1);
784 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
785 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
787 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
788 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
789 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
791 /**************************
792 * CALCULATE INTERACTIONS *
793 **************************/
795 /* COULOMB ELECTROSTATICS */
796 velec = _mm_mul_ps(qq11,rinv11);
797 felec = _mm_mul_ps(velec,rinvsq11);
799 /* Update potential sum for this i atom from the interaction with this j atom. */
800 velec = _mm_andnot_ps(dummy_mask,velec);
801 velecsum = _mm_add_ps(velecsum,velec);
805 fscal = _mm_andnot_ps(dummy_mask,fscal);
807 /* Update vectorial force */
808 fix1 = _mm_macc_ps(dx11,fscal,fix1);
809 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
810 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
812 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
813 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
814 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
816 /**************************
817 * CALCULATE INTERACTIONS *
818 **************************/
820 /* COULOMB ELECTROSTATICS */
821 velec = _mm_mul_ps(qq12,rinv12);
822 felec = _mm_mul_ps(velec,rinvsq12);
824 /* Update potential sum for this i atom from the interaction with this j atom. */
825 velec = _mm_andnot_ps(dummy_mask,velec);
826 velecsum = _mm_add_ps(velecsum,velec);
830 fscal = _mm_andnot_ps(dummy_mask,fscal);
832 /* Update vectorial force */
833 fix1 = _mm_macc_ps(dx12,fscal,fix1);
834 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
835 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
837 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
838 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
839 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
841 /**************************
842 * CALCULATE INTERACTIONS *
843 **************************/
845 /* COULOMB ELECTROSTATICS */
846 velec = _mm_mul_ps(qq20,rinv20);
847 felec = _mm_mul_ps(velec,rinvsq20);
849 /* Update potential sum for this i atom from the interaction with this j atom. */
850 velec = _mm_andnot_ps(dummy_mask,velec);
851 velecsum = _mm_add_ps(velecsum,velec);
855 fscal = _mm_andnot_ps(dummy_mask,fscal);
857 /* Update vectorial force */
858 fix2 = _mm_macc_ps(dx20,fscal,fix2);
859 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
860 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
862 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
863 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
864 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
866 /**************************
867 * CALCULATE INTERACTIONS *
868 **************************/
870 /* COULOMB ELECTROSTATICS */
871 velec = _mm_mul_ps(qq21,rinv21);
872 felec = _mm_mul_ps(velec,rinvsq21);
874 /* Update potential sum for this i atom from the interaction with this j atom. */
875 velec = _mm_andnot_ps(dummy_mask,velec);
876 velecsum = _mm_add_ps(velecsum,velec);
880 fscal = _mm_andnot_ps(dummy_mask,fscal);
882 /* Update vectorial force */
883 fix2 = _mm_macc_ps(dx21,fscal,fix2);
884 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
885 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
887 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
888 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
889 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
891 /**************************
892 * CALCULATE INTERACTIONS *
893 **************************/
895 /* COULOMB ELECTROSTATICS */
896 velec = _mm_mul_ps(qq22,rinv22);
897 felec = _mm_mul_ps(velec,rinvsq22);
899 /* Update potential sum for this i atom from the interaction with this j atom. */
900 velec = _mm_andnot_ps(dummy_mask,velec);
901 velecsum = _mm_add_ps(velecsum,velec);
905 fscal = _mm_andnot_ps(dummy_mask,fscal);
907 /* Update vectorial force */
908 fix2 = _mm_macc_ps(dx22,fscal,fix2);
909 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
910 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
912 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
913 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
914 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
916 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
917 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
918 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
919 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
921 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
922 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
924 /* Inner loop uses 315 flops */
927 /* End of innermost loop */
929 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
930 f+i_coord_offset,fshift+i_shift_offset);
933 /* Update potential energies */
934 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
935 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
937 /* Increment number of inner iterations */
938 inneriter += j_index_end - j_index_start;
940 /* Outer loop uses 20 flops */
943 /* Increment number of outer iterations */
946 /* Update outer/inner flops */
948 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*315);
951 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwCSTab_GeomW3W3_F_avx_128_fma_single
952 * Electrostatics interaction: Coulomb
953 * VdW interaction: CubicSplineTable
954 * Geometry: Water3-Water3
955 * Calculate force/pot: Force
958 nb_kernel_ElecCoul_VdwCSTab_GeomW3W3_F_avx_128_fma_single
959 (t_nblist * gmx_restrict nlist,
960 rvec * gmx_restrict xx,
961 rvec * gmx_restrict ff,
962 t_forcerec * gmx_restrict fr,
963 t_mdatoms * gmx_restrict mdatoms,
964 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
965 t_nrnb * gmx_restrict nrnb)
967 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
968 * just 0 for non-waters.
969 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
970 * jnr indices corresponding to data put in the four positions in the SIMD register.
972 int i_shift_offset,i_coord_offset,outeriter,inneriter;
973 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
974 int jnrA,jnrB,jnrC,jnrD;
975 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
976 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
977 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
979 real *shiftvec,*fshift,*x,*f;
980 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
982 __m128 fscal,rcutoff,rcutoff2,jidxall;
984 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
986 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
988 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
989 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
990 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
991 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
992 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
993 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
994 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
995 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
996 __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
997 __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
998 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
999 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1000 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1001 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1002 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1003 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1004 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1007 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1010 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
1011 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
1013 __m128i ifour = _mm_set1_epi32(4);
1014 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
1016 __m128 dummy_mask,cutoff_mask;
1017 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1018 __m128 one = _mm_set1_ps(1.0);
1019 __m128 two = _mm_set1_ps(2.0);
1025 jindex = nlist->jindex;
1027 shiftidx = nlist->shift;
1029 shiftvec = fr->shift_vec[0];
1030 fshift = fr->fshift[0];
1031 facel = _mm_set1_ps(fr->epsfac);
1032 charge = mdatoms->chargeA;
1033 nvdwtype = fr->ntype;
1034 vdwparam = fr->nbfp;
1035 vdwtype = mdatoms->typeA;
1037 vftab = kernel_data->table_vdw->data;
1038 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
1040 /* Setup water-specific parameters */
1041 inr = nlist->iinr[0];
1042 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
1043 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1044 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1045 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1047 jq0 = _mm_set1_ps(charge[inr+0]);
1048 jq1 = _mm_set1_ps(charge[inr+1]);
1049 jq2 = _mm_set1_ps(charge[inr+2]);
1050 vdwjidx0A = 2*vdwtype[inr+0];
1051 qq00 = _mm_mul_ps(iq0,jq0);
1052 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1053 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1054 qq01 = _mm_mul_ps(iq0,jq1);
1055 qq02 = _mm_mul_ps(iq0,jq2);
1056 qq10 = _mm_mul_ps(iq1,jq0);
1057 qq11 = _mm_mul_ps(iq1,jq1);
1058 qq12 = _mm_mul_ps(iq1,jq2);
1059 qq20 = _mm_mul_ps(iq2,jq0);
1060 qq21 = _mm_mul_ps(iq2,jq1);
1061 qq22 = _mm_mul_ps(iq2,jq2);
1063 /* Avoid stupid compiler warnings */
1064 jnrA = jnrB = jnrC = jnrD = 0;
1065 j_coord_offsetA = 0;
1066 j_coord_offsetB = 0;
1067 j_coord_offsetC = 0;
1068 j_coord_offsetD = 0;
1073 for(iidx=0;iidx<4*DIM;iidx++)
1075 scratch[iidx] = 0.0;
1078 /* Start outer loop over neighborlists */
1079 for(iidx=0; iidx<nri; iidx++)
1081 /* Load shift vector for this list */
1082 i_shift_offset = DIM*shiftidx[iidx];
1084 /* Load limits for loop over neighbors */
1085 j_index_start = jindex[iidx];
1086 j_index_end = jindex[iidx+1];
1088 /* Get outer coordinate index */
1090 i_coord_offset = DIM*inr;
1092 /* Load i particle coords and add shift vector */
1093 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1094 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1096 fix0 = _mm_setzero_ps();
1097 fiy0 = _mm_setzero_ps();
1098 fiz0 = _mm_setzero_ps();
1099 fix1 = _mm_setzero_ps();
1100 fiy1 = _mm_setzero_ps();
1101 fiz1 = _mm_setzero_ps();
1102 fix2 = _mm_setzero_ps();
1103 fiy2 = _mm_setzero_ps();
1104 fiz2 = _mm_setzero_ps();
1106 /* Start inner kernel loop */
1107 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1110 /* Get j neighbor index, and coordinate index */
1112 jnrB = jjnr[jidx+1];
1113 jnrC = jjnr[jidx+2];
1114 jnrD = jjnr[jidx+3];
1115 j_coord_offsetA = DIM*jnrA;
1116 j_coord_offsetB = DIM*jnrB;
1117 j_coord_offsetC = DIM*jnrC;
1118 j_coord_offsetD = DIM*jnrD;
1120 /* load j atom coordinates */
1121 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1122 x+j_coord_offsetC,x+j_coord_offsetD,
1123 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1125 /* Calculate displacement vector */
1126 dx00 = _mm_sub_ps(ix0,jx0);
1127 dy00 = _mm_sub_ps(iy0,jy0);
1128 dz00 = _mm_sub_ps(iz0,jz0);
1129 dx01 = _mm_sub_ps(ix0,jx1);
1130 dy01 = _mm_sub_ps(iy0,jy1);
1131 dz01 = _mm_sub_ps(iz0,jz1);
1132 dx02 = _mm_sub_ps(ix0,jx2);
1133 dy02 = _mm_sub_ps(iy0,jy2);
1134 dz02 = _mm_sub_ps(iz0,jz2);
1135 dx10 = _mm_sub_ps(ix1,jx0);
1136 dy10 = _mm_sub_ps(iy1,jy0);
1137 dz10 = _mm_sub_ps(iz1,jz0);
1138 dx11 = _mm_sub_ps(ix1,jx1);
1139 dy11 = _mm_sub_ps(iy1,jy1);
1140 dz11 = _mm_sub_ps(iz1,jz1);
1141 dx12 = _mm_sub_ps(ix1,jx2);
1142 dy12 = _mm_sub_ps(iy1,jy2);
1143 dz12 = _mm_sub_ps(iz1,jz2);
1144 dx20 = _mm_sub_ps(ix2,jx0);
1145 dy20 = _mm_sub_ps(iy2,jy0);
1146 dz20 = _mm_sub_ps(iz2,jz0);
1147 dx21 = _mm_sub_ps(ix2,jx1);
1148 dy21 = _mm_sub_ps(iy2,jy1);
1149 dz21 = _mm_sub_ps(iz2,jz1);
1150 dx22 = _mm_sub_ps(ix2,jx2);
1151 dy22 = _mm_sub_ps(iy2,jy2);
1152 dz22 = _mm_sub_ps(iz2,jz2);
1154 /* Calculate squared distance and things based on it */
1155 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1156 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1157 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1158 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1159 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1160 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1161 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1162 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1163 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1165 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1166 rinv01 = gmx_mm_invsqrt_ps(rsq01);
1167 rinv02 = gmx_mm_invsqrt_ps(rsq02);
1168 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1169 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1170 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1171 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1172 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1173 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1175 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1176 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
1177 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
1178 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1179 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1180 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1181 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1182 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1183 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1185 fjx0 = _mm_setzero_ps();
1186 fjy0 = _mm_setzero_ps();
1187 fjz0 = _mm_setzero_ps();
1188 fjx1 = _mm_setzero_ps();
1189 fjy1 = _mm_setzero_ps();
1190 fjz1 = _mm_setzero_ps();
1191 fjx2 = _mm_setzero_ps();
1192 fjy2 = _mm_setzero_ps();
1193 fjz2 = _mm_setzero_ps();
1195 /**************************
1196 * CALCULATE INTERACTIONS *
1197 **************************/
1199 r00 = _mm_mul_ps(rsq00,rinv00);
1201 /* Calculate table index by multiplying r with table scale and truncate to integer */
1202 rt = _mm_mul_ps(r00,vftabscale);
1203 vfitab = _mm_cvttps_epi32(rt);
1205 vfeps = _mm_frcz_ps(rt);
1207 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1209 twovfeps = _mm_add_ps(vfeps,vfeps);
1210 vfitab = _mm_slli_epi32(vfitab,3);
1212 /* COULOMB ELECTROSTATICS */
1213 velec = _mm_mul_ps(qq00,rinv00);
1214 felec = _mm_mul_ps(velec,rinvsq00);
1216 /* CUBIC SPLINE TABLE DISPERSION */
1217 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1218 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1219 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1220 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1221 _MM_TRANSPOSE4_PS(Y,F,G,H);
1222 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1223 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1224 fvdw6 = _mm_mul_ps(c6_00,FF);
1226 /* CUBIC SPLINE TABLE REPULSION */
1227 vfitab = _mm_add_epi32(vfitab,ifour);
1228 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1229 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1230 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1231 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1232 _MM_TRANSPOSE4_PS(Y,F,G,H);
1233 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1234 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1235 fvdw12 = _mm_mul_ps(c12_00,FF);
1236 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1238 fscal = _mm_add_ps(felec,fvdw);
1240 /* Update vectorial force */
1241 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1242 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1243 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1245 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1246 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1247 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1249 /**************************
1250 * CALCULATE INTERACTIONS *
1251 **************************/
1253 /* COULOMB ELECTROSTATICS */
1254 velec = _mm_mul_ps(qq01,rinv01);
1255 felec = _mm_mul_ps(velec,rinvsq01);
1259 /* Update vectorial force */
1260 fix0 = _mm_macc_ps(dx01,fscal,fix0);
1261 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
1262 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
1264 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
1265 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
1266 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
1268 /**************************
1269 * CALCULATE INTERACTIONS *
1270 **************************/
1272 /* COULOMB ELECTROSTATICS */
1273 velec = _mm_mul_ps(qq02,rinv02);
1274 felec = _mm_mul_ps(velec,rinvsq02);
1278 /* Update vectorial force */
1279 fix0 = _mm_macc_ps(dx02,fscal,fix0);
1280 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
1281 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
1283 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
1284 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
1285 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
1287 /**************************
1288 * CALCULATE INTERACTIONS *
1289 **************************/
1291 /* COULOMB ELECTROSTATICS */
1292 velec = _mm_mul_ps(qq10,rinv10);
1293 felec = _mm_mul_ps(velec,rinvsq10);
1297 /* Update vectorial force */
1298 fix1 = _mm_macc_ps(dx10,fscal,fix1);
1299 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
1300 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
1302 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
1303 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
1304 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
1306 /**************************
1307 * CALCULATE INTERACTIONS *
1308 **************************/
1310 /* COULOMB ELECTROSTATICS */
1311 velec = _mm_mul_ps(qq11,rinv11);
1312 felec = _mm_mul_ps(velec,rinvsq11);
1316 /* Update vectorial force */
1317 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1318 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1319 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1321 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1322 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1323 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1325 /**************************
1326 * CALCULATE INTERACTIONS *
1327 **************************/
1329 /* COULOMB ELECTROSTATICS */
1330 velec = _mm_mul_ps(qq12,rinv12);
1331 felec = _mm_mul_ps(velec,rinvsq12);
1335 /* Update vectorial force */
1336 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1337 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1338 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1340 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1341 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1342 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1344 /**************************
1345 * CALCULATE INTERACTIONS *
1346 **************************/
1348 /* COULOMB ELECTROSTATICS */
1349 velec = _mm_mul_ps(qq20,rinv20);
1350 felec = _mm_mul_ps(velec,rinvsq20);
1354 /* Update vectorial force */
1355 fix2 = _mm_macc_ps(dx20,fscal,fix2);
1356 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
1357 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
1359 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
1360 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
1361 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
1363 /**************************
1364 * CALCULATE INTERACTIONS *
1365 **************************/
1367 /* COULOMB ELECTROSTATICS */
1368 velec = _mm_mul_ps(qq21,rinv21);
1369 felec = _mm_mul_ps(velec,rinvsq21);
1373 /* Update vectorial force */
1374 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1375 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1376 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1378 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1379 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1380 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1382 /**************************
1383 * CALCULATE INTERACTIONS *
1384 **************************/
1386 /* COULOMB ELECTROSTATICS */
1387 velec = _mm_mul_ps(qq22,rinv22);
1388 felec = _mm_mul_ps(velec,rinvsq22);
1392 /* Update vectorial force */
1393 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1394 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1395 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1397 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1398 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1399 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1401 fjptrA = f+j_coord_offsetA;
1402 fjptrB = f+j_coord_offsetB;
1403 fjptrC = f+j_coord_offsetC;
1404 fjptrD = f+j_coord_offsetD;
1406 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1407 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1409 /* Inner loop uses 297 flops */
1412 if(jidx<j_index_end)
1415 /* Get j neighbor index, and coordinate index */
1416 jnrlistA = jjnr[jidx];
1417 jnrlistB = jjnr[jidx+1];
1418 jnrlistC = jjnr[jidx+2];
1419 jnrlistD = jjnr[jidx+3];
1420 /* Sign of each element will be negative for non-real atoms.
1421 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1422 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1424 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1425 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1426 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1427 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1428 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1429 j_coord_offsetA = DIM*jnrA;
1430 j_coord_offsetB = DIM*jnrB;
1431 j_coord_offsetC = DIM*jnrC;
1432 j_coord_offsetD = DIM*jnrD;
1434 /* load j atom coordinates */
1435 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1436 x+j_coord_offsetC,x+j_coord_offsetD,
1437 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1439 /* Calculate displacement vector */
1440 dx00 = _mm_sub_ps(ix0,jx0);
1441 dy00 = _mm_sub_ps(iy0,jy0);
1442 dz00 = _mm_sub_ps(iz0,jz0);
1443 dx01 = _mm_sub_ps(ix0,jx1);
1444 dy01 = _mm_sub_ps(iy0,jy1);
1445 dz01 = _mm_sub_ps(iz0,jz1);
1446 dx02 = _mm_sub_ps(ix0,jx2);
1447 dy02 = _mm_sub_ps(iy0,jy2);
1448 dz02 = _mm_sub_ps(iz0,jz2);
1449 dx10 = _mm_sub_ps(ix1,jx0);
1450 dy10 = _mm_sub_ps(iy1,jy0);
1451 dz10 = _mm_sub_ps(iz1,jz0);
1452 dx11 = _mm_sub_ps(ix1,jx1);
1453 dy11 = _mm_sub_ps(iy1,jy1);
1454 dz11 = _mm_sub_ps(iz1,jz1);
1455 dx12 = _mm_sub_ps(ix1,jx2);
1456 dy12 = _mm_sub_ps(iy1,jy2);
1457 dz12 = _mm_sub_ps(iz1,jz2);
1458 dx20 = _mm_sub_ps(ix2,jx0);
1459 dy20 = _mm_sub_ps(iy2,jy0);
1460 dz20 = _mm_sub_ps(iz2,jz0);
1461 dx21 = _mm_sub_ps(ix2,jx1);
1462 dy21 = _mm_sub_ps(iy2,jy1);
1463 dz21 = _mm_sub_ps(iz2,jz1);
1464 dx22 = _mm_sub_ps(ix2,jx2);
1465 dy22 = _mm_sub_ps(iy2,jy2);
1466 dz22 = _mm_sub_ps(iz2,jz2);
1468 /* Calculate squared distance and things based on it */
1469 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1470 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1471 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1472 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1473 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1474 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1475 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1476 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1477 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1479 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1480 rinv01 = gmx_mm_invsqrt_ps(rsq01);
1481 rinv02 = gmx_mm_invsqrt_ps(rsq02);
1482 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1483 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1484 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1485 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1486 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1487 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1489 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1490 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
1491 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
1492 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1493 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1494 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1495 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1496 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1497 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1499 fjx0 = _mm_setzero_ps();
1500 fjy0 = _mm_setzero_ps();
1501 fjz0 = _mm_setzero_ps();
1502 fjx1 = _mm_setzero_ps();
1503 fjy1 = _mm_setzero_ps();
1504 fjz1 = _mm_setzero_ps();
1505 fjx2 = _mm_setzero_ps();
1506 fjy2 = _mm_setzero_ps();
1507 fjz2 = _mm_setzero_ps();
1509 /**************************
1510 * CALCULATE INTERACTIONS *
1511 **************************/
1513 r00 = _mm_mul_ps(rsq00,rinv00);
1514 r00 = _mm_andnot_ps(dummy_mask,r00);
1516 /* Calculate table index by multiplying r with table scale and truncate to integer */
1517 rt = _mm_mul_ps(r00,vftabscale);
1518 vfitab = _mm_cvttps_epi32(rt);
1520 vfeps = _mm_frcz_ps(rt);
1522 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1524 twovfeps = _mm_add_ps(vfeps,vfeps);
1525 vfitab = _mm_slli_epi32(vfitab,3);
1527 /* COULOMB ELECTROSTATICS */
1528 velec = _mm_mul_ps(qq00,rinv00);
1529 felec = _mm_mul_ps(velec,rinvsq00);
1531 /* CUBIC SPLINE TABLE DISPERSION */
1532 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1533 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1534 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1535 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1536 _MM_TRANSPOSE4_PS(Y,F,G,H);
1537 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1538 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1539 fvdw6 = _mm_mul_ps(c6_00,FF);
1541 /* CUBIC SPLINE TABLE REPULSION */
1542 vfitab = _mm_add_epi32(vfitab,ifour);
1543 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1544 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1545 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1546 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1547 _MM_TRANSPOSE4_PS(Y,F,G,H);
1548 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1549 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1550 fvdw12 = _mm_mul_ps(c12_00,FF);
1551 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1553 fscal = _mm_add_ps(felec,fvdw);
1555 fscal = _mm_andnot_ps(dummy_mask,fscal);
1557 /* Update vectorial force */
1558 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1559 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1560 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1562 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1563 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1564 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1566 /**************************
1567 * CALCULATE INTERACTIONS *
1568 **************************/
1570 /* COULOMB ELECTROSTATICS */
1571 velec = _mm_mul_ps(qq01,rinv01);
1572 felec = _mm_mul_ps(velec,rinvsq01);
1576 fscal = _mm_andnot_ps(dummy_mask,fscal);
1578 /* Update vectorial force */
1579 fix0 = _mm_macc_ps(dx01,fscal,fix0);
1580 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
1581 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
1583 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
1584 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
1585 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
1587 /**************************
1588 * CALCULATE INTERACTIONS *
1589 **************************/
1591 /* COULOMB ELECTROSTATICS */
1592 velec = _mm_mul_ps(qq02,rinv02);
1593 felec = _mm_mul_ps(velec,rinvsq02);
1597 fscal = _mm_andnot_ps(dummy_mask,fscal);
1599 /* Update vectorial force */
1600 fix0 = _mm_macc_ps(dx02,fscal,fix0);
1601 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
1602 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
1604 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
1605 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
1606 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
1608 /**************************
1609 * CALCULATE INTERACTIONS *
1610 **************************/
1612 /* COULOMB ELECTROSTATICS */
1613 velec = _mm_mul_ps(qq10,rinv10);
1614 felec = _mm_mul_ps(velec,rinvsq10);
1618 fscal = _mm_andnot_ps(dummy_mask,fscal);
1620 /* Update vectorial force */
1621 fix1 = _mm_macc_ps(dx10,fscal,fix1);
1622 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
1623 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
1625 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
1626 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
1627 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
1629 /**************************
1630 * CALCULATE INTERACTIONS *
1631 **************************/
1633 /* COULOMB ELECTROSTATICS */
1634 velec = _mm_mul_ps(qq11,rinv11);
1635 felec = _mm_mul_ps(velec,rinvsq11);
1639 fscal = _mm_andnot_ps(dummy_mask,fscal);
1641 /* Update vectorial force */
1642 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1643 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1644 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1646 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1647 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1648 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1650 /**************************
1651 * CALCULATE INTERACTIONS *
1652 **************************/
1654 /* COULOMB ELECTROSTATICS */
1655 velec = _mm_mul_ps(qq12,rinv12);
1656 felec = _mm_mul_ps(velec,rinvsq12);
1660 fscal = _mm_andnot_ps(dummy_mask,fscal);
1662 /* Update vectorial force */
1663 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1664 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1665 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1667 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1668 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1669 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1671 /**************************
1672 * CALCULATE INTERACTIONS *
1673 **************************/
1675 /* COULOMB ELECTROSTATICS */
1676 velec = _mm_mul_ps(qq20,rinv20);
1677 felec = _mm_mul_ps(velec,rinvsq20);
1681 fscal = _mm_andnot_ps(dummy_mask,fscal);
1683 /* Update vectorial force */
1684 fix2 = _mm_macc_ps(dx20,fscal,fix2);
1685 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
1686 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
1688 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
1689 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
1690 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
1692 /**************************
1693 * CALCULATE INTERACTIONS *
1694 **************************/
1696 /* COULOMB ELECTROSTATICS */
1697 velec = _mm_mul_ps(qq21,rinv21);
1698 felec = _mm_mul_ps(velec,rinvsq21);
1702 fscal = _mm_andnot_ps(dummy_mask,fscal);
1704 /* Update vectorial force */
1705 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1706 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1707 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1709 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1710 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1711 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1713 /**************************
1714 * CALCULATE INTERACTIONS *
1715 **************************/
1717 /* COULOMB ELECTROSTATICS */
1718 velec = _mm_mul_ps(qq22,rinv22);
1719 felec = _mm_mul_ps(velec,rinvsq22);
1723 fscal = _mm_andnot_ps(dummy_mask,fscal);
1725 /* Update vectorial force */
1726 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1727 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1728 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1730 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1731 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1732 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1734 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1735 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1736 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1737 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1739 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1740 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1742 /* Inner loop uses 298 flops */
1745 /* End of innermost loop */
1747 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1748 f+i_coord_offset,fshift+i_shift_offset);
1750 /* Increment number of inner iterations */
1751 inneriter += j_index_end - j_index_start;
1753 /* Outer loop uses 18 flops */
1756 /* Increment number of outer iterations */
1759 /* Update outer/inner flops */
1761 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*298);