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_VdwNone_GeomW4W4_VF_avx_128_fma_single
38 * Electrostatics interaction: Coulomb
39 * VdW interaction: None
40 * Geometry: Water4-Water4
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecCoul_VdwNone_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 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
72 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
74 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
75 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
76 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
77 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
78 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
79 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
80 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
81 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
82 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
83 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
84 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
85 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
86 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
87 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
88 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
89 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
90 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
92 __m128 dummy_mask,cutoff_mask;
93 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
94 __m128 one = _mm_set1_ps(1.0);
95 __m128 two = _mm_set1_ps(2.0);
101 jindex = nlist->jindex;
103 shiftidx = nlist->shift;
105 shiftvec = fr->shift_vec[0];
106 fshift = fr->fshift[0];
107 facel = _mm_set1_ps(fr->epsfac);
108 charge = mdatoms->chargeA;
110 /* Setup water-specific parameters */
111 inr = nlist->iinr[0];
112 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
113 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
114 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
116 jq1 = _mm_set1_ps(charge[inr+1]);
117 jq2 = _mm_set1_ps(charge[inr+2]);
118 jq3 = _mm_set1_ps(charge[inr+3]);
119 qq11 = _mm_mul_ps(iq1,jq1);
120 qq12 = _mm_mul_ps(iq1,jq2);
121 qq13 = _mm_mul_ps(iq1,jq3);
122 qq21 = _mm_mul_ps(iq2,jq1);
123 qq22 = _mm_mul_ps(iq2,jq2);
124 qq23 = _mm_mul_ps(iq2,jq3);
125 qq31 = _mm_mul_ps(iq3,jq1);
126 qq32 = _mm_mul_ps(iq3,jq2);
127 qq33 = _mm_mul_ps(iq3,jq3);
129 /* Avoid stupid compiler warnings */
130 jnrA = jnrB = jnrC = jnrD = 0;
139 for(iidx=0;iidx<4*DIM;iidx++)
144 /* Start outer loop over neighborlists */
145 for(iidx=0; iidx<nri; iidx++)
147 /* Load shift vector for this list */
148 i_shift_offset = DIM*shiftidx[iidx];
150 /* Load limits for loop over neighbors */
151 j_index_start = jindex[iidx];
152 j_index_end = jindex[iidx+1];
154 /* Get outer coordinate index */
156 i_coord_offset = DIM*inr;
158 /* Load i particle coords and add shift vector */
159 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
160 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
162 fix1 = _mm_setzero_ps();
163 fiy1 = _mm_setzero_ps();
164 fiz1 = _mm_setzero_ps();
165 fix2 = _mm_setzero_ps();
166 fiy2 = _mm_setzero_ps();
167 fiz2 = _mm_setzero_ps();
168 fix3 = _mm_setzero_ps();
169 fiy3 = _mm_setzero_ps();
170 fiz3 = _mm_setzero_ps();
172 /* Reset potential sums */
173 velecsum = _mm_setzero_ps();
175 /* Start inner kernel loop */
176 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
179 /* Get j neighbor index, and coordinate index */
184 j_coord_offsetA = DIM*jnrA;
185 j_coord_offsetB = DIM*jnrB;
186 j_coord_offsetC = DIM*jnrC;
187 j_coord_offsetD = DIM*jnrD;
189 /* load j atom coordinates */
190 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
191 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
192 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
194 /* Calculate displacement vector */
195 dx11 = _mm_sub_ps(ix1,jx1);
196 dy11 = _mm_sub_ps(iy1,jy1);
197 dz11 = _mm_sub_ps(iz1,jz1);
198 dx12 = _mm_sub_ps(ix1,jx2);
199 dy12 = _mm_sub_ps(iy1,jy2);
200 dz12 = _mm_sub_ps(iz1,jz2);
201 dx13 = _mm_sub_ps(ix1,jx3);
202 dy13 = _mm_sub_ps(iy1,jy3);
203 dz13 = _mm_sub_ps(iz1,jz3);
204 dx21 = _mm_sub_ps(ix2,jx1);
205 dy21 = _mm_sub_ps(iy2,jy1);
206 dz21 = _mm_sub_ps(iz2,jz1);
207 dx22 = _mm_sub_ps(ix2,jx2);
208 dy22 = _mm_sub_ps(iy2,jy2);
209 dz22 = _mm_sub_ps(iz2,jz2);
210 dx23 = _mm_sub_ps(ix2,jx3);
211 dy23 = _mm_sub_ps(iy2,jy3);
212 dz23 = _mm_sub_ps(iz2,jz3);
213 dx31 = _mm_sub_ps(ix3,jx1);
214 dy31 = _mm_sub_ps(iy3,jy1);
215 dz31 = _mm_sub_ps(iz3,jz1);
216 dx32 = _mm_sub_ps(ix3,jx2);
217 dy32 = _mm_sub_ps(iy3,jy2);
218 dz32 = _mm_sub_ps(iz3,jz2);
219 dx33 = _mm_sub_ps(ix3,jx3);
220 dy33 = _mm_sub_ps(iy3,jy3);
221 dz33 = _mm_sub_ps(iz3,jz3);
223 /* Calculate squared distance and things based on it */
224 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
225 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
226 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
227 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
228 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
229 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
230 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
231 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
232 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
234 rinv11 = gmx_mm_invsqrt_ps(rsq11);
235 rinv12 = gmx_mm_invsqrt_ps(rsq12);
236 rinv13 = gmx_mm_invsqrt_ps(rsq13);
237 rinv21 = gmx_mm_invsqrt_ps(rsq21);
238 rinv22 = gmx_mm_invsqrt_ps(rsq22);
239 rinv23 = gmx_mm_invsqrt_ps(rsq23);
240 rinv31 = gmx_mm_invsqrt_ps(rsq31);
241 rinv32 = gmx_mm_invsqrt_ps(rsq32);
242 rinv33 = gmx_mm_invsqrt_ps(rsq33);
244 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
245 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
246 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
247 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
248 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
249 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
250 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
251 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
252 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
254 fjx1 = _mm_setzero_ps();
255 fjy1 = _mm_setzero_ps();
256 fjz1 = _mm_setzero_ps();
257 fjx2 = _mm_setzero_ps();
258 fjy2 = _mm_setzero_ps();
259 fjz2 = _mm_setzero_ps();
260 fjx3 = _mm_setzero_ps();
261 fjy3 = _mm_setzero_ps();
262 fjz3 = _mm_setzero_ps();
264 /**************************
265 * CALCULATE INTERACTIONS *
266 **************************/
268 /* COULOMB ELECTROSTATICS */
269 velec = _mm_mul_ps(qq11,rinv11);
270 felec = _mm_mul_ps(velec,rinvsq11);
272 /* Update potential sum for this i atom from the interaction with this j atom. */
273 velecsum = _mm_add_ps(velecsum,velec);
277 /* Update vectorial force */
278 fix1 = _mm_macc_ps(dx11,fscal,fix1);
279 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
280 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
282 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
283 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
284 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
286 /**************************
287 * CALCULATE INTERACTIONS *
288 **************************/
290 /* COULOMB ELECTROSTATICS */
291 velec = _mm_mul_ps(qq12,rinv12);
292 felec = _mm_mul_ps(velec,rinvsq12);
294 /* Update potential sum for this i atom from the interaction with this j atom. */
295 velecsum = _mm_add_ps(velecsum,velec);
299 /* Update vectorial force */
300 fix1 = _mm_macc_ps(dx12,fscal,fix1);
301 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
302 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
304 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
305 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
306 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
308 /**************************
309 * CALCULATE INTERACTIONS *
310 **************************/
312 /* COULOMB ELECTROSTATICS */
313 velec = _mm_mul_ps(qq13,rinv13);
314 felec = _mm_mul_ps(velec,rinvsq13);
316 /* Update potential sum for this i atom from the interaction with this j atom. */
317 velecsum = _mm_add_ps(velecsum,velec);
321 /* Update vectorial force */
322 fix1 = _mm_macc_ps(dx13,fscal,fix1);
323 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
324 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
326 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
327 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
328 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
330 /**************************
331 * CALCULATE INTERACTIONS *
332 **************************/
334 /* COULOMB ELECTROSTATICS */
335 velec = _mm_mul_ps(qq21,rinv21);
336 felec = _mm_mul_ps(velec,rinvsq21);
338 /* Update potential sum for this i atom from the interaction with this j atom. */
339 velecsum = _mm_add_ps(velecsum,velec);
343 /* Update vectorial force */
344 fix2 = _mm_macc_ps(dx21,fscal,fix2);
345 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
346 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
348 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
349 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
350 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
352 /**************************
353 * CALCULATE INTERACTIONS *
354 **************************/
356 /* COULOMB ELECTROSTATICS */
357 velec = _mm_mul_ps(qq22,rinv22);
358 felec = _mm_mul_ps(velec,rinvsq22);
360 /* Update potential sum for this i atom from the interaction with this j atom. */
361 velecsum = _mm_add_ps(velecsum,velec);
365 /* Update vectorial force */
366 fix2 = _mm_macc_ps(dx22,fscal,fix2);
367 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
368 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
370 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
371 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
372 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
374 /**************************
375 * CALCULATE INTERACTIONS *
376 **************************/
378 /* COULOMB ELECTROSTATICS */
379 velec = _mm_mul_ps(qq23,rinv23);
380 felec = _mm_mul_ps(velec,rinvsq23);
382 /* Update potential sum for this i atom from the interaction with this j atom. */
383 velecsum = _mm_add_ps(velecsum,velec);
387 /* Update vectorial force */
388 fix2 = _mm_macc_ps(dx23,fscal,fix2);
389 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
390 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
392 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
393 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
394 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
396 /**************************
397 * CALCULATE INTERACTIONS *
398 **************************/
400 /* COULOMB ELECTROSTATICS */
401 velec = _mm_mul_ps(qq31,rinv31);
402 felec = _mm_mul_ps(velec,rinvsq31);
404 /* Update potential sum for this i atom from the interaction with this j atom. */
405 velecsum = _mm_add_ps(velecsum,velec);
409 /* Update vectorial force */
410 fix3 = _mm_macc_ps(dx31,fscal,fix3);
411 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
412 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
414 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
415 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
416 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
418 /**************************
419 * CALCULATE INTERACTIONS *
420 **************************/
422 /* COULOMB ELECTROSTATICS */
423 velec = _mm_mul_ps(qq32,rinv32);
424 felec = _mm_mul_ps(velec,rinvsq32);
426 /* Update potential sum for this i atom from the interaction with this j atom. */
427 velecsum = _mm_add_ps(velecsum,velec);
431 /* Update vectorial force */
432 fix3 = _mm_macc_ps(dx32,fscal,fix3);
433 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
434 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
436 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
437 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
438 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
440 /**************************
441 * CALCULATE INTERACTIONS *
442 **************************/
444 /* COULOMB ELECTROSTATICS */
445 velec = _mm_mul_ps(qq33,rinv33);
446 felec = _mm_mul_ps(velec,rinvsq33);
448 /* Update potential sum for this i atom from the interaction with this j atom. */
449 velecsum = _mm_add_ps(velecsum,velec);
453 /* Update vectorial force */
454 fix3 = _mm_macc_ps(dx33,fscal,fix3);
455 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
456 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
458 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
459 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
460 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
462 fjptrA = f+j_coord_offsetA;
463 fjptrB = f+j_coord_offsetB;
464 fjptrC = f+j_coord_offsetC;
465 fjptrD = f+j_coord_offsetD;
467 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
468 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
470 /* Inner loop uses 279 flops */
476 /* Get j neighbor index, and coordinate index */
477 jnrlistA = jjnr[jidx];
478 jnrlistB = jjnr[jidx+1];
479 jnrlistC = jjnr[jidx+2];
480 jnrlistD = jjnr[jidx+3];
481 /* Sign of each element will be negative for non-real atoms.
482 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
483 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
485 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
486 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
487 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
488 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
489 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
490 j_coord_offsetA = DIM*jnrA;
491 j_coord_offsetB = DIM*jnrB;
492 j_coord_offsetC = DIM*jnrC;
493 j_coord_offsetD = DIM*jnrD;
495 /* load j atom coordinates */
496 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
497 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
498 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
500 /* Calculate displacement vector */
501 dx11 = _mm_sub_ps(ix1,jx1);
502 dy11 = _mm_sub_ps(iy1,jy1);
503 dz11 = _mm_sub_ps(iz1,jz1);
504 dx12 = _mm_sub_ps(ix1,jx2);
505 dy12 = _mm_sub_ps(iy1,jy2);
506 dz12 = _mm_sub_ps(iz1,jz2);
507 dx13 = _mm_sub_ps(ix1,jx3);
508 dy13 = _mm_sub_ps(iy1,jy3);
509 dz13 = _mm_sub_ps(iz1,jz3);
510 dx21 = _mm_sub_ps(ix2,jx1);
511 dy21 = _mm_sub_ps(iy2,jy1);
512 dz21 = _mm_sub_ps(iz2,jz1);
513 dx22 = _mm_sub_ps(ix2,jx2);
514 dy22 = _mm_sub_ps(iy2,jy2);
515 dz22 = _mm_sub_ps(iz2,jz2);
516 dx23 = _mm_sub_ps(ix2,jx3);
517 dy23 = _mm_sub_ps(iy2,jy3);
518 dz23 = _mm_sub_ps(iz2,jz3);
519 dx31 = _mm_sub_ps(ix3,jx1);
520 dy31 = _mm_sub_ps(iy3,jy1);
521 dz31 = _mm_sub_ps(iz3,jz1);
522 dx32 = _mm_sub_ps(ix3,jx2);
523 dy32 = _mm_sub_ps(iy3,jy2);
524 dz32 = _mm_sub_ps(iz3,jz2);
525 dx33 = _mm_sub_ps(ix3,jx3);
526 dy33 = _mm_sub_ps(iy3,jy3);
527 dz33 = _mm_sub_ps(iz3,jz3);
529 /* Calculate squared distance and things based on it */
530 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
531 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
532 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
533 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
534 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
535 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
536 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
537 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
538 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
540 rinv11 = gmx_mm_invsqrt_ps(rsq11);
541 rinv12 = gmx_mm_invsqrt_ps(rsq12);
542 rinv13 = gmx_mm_invsqrt_ps(rsq13);
543 rinv21 = gmx_mm_invsqrt_ps(rsq21);
544 rinv22 = gmx_mm_invsqrt_ps(rsq22);
545 rinv23 = gmx_mm_invsqrt_ps(rsq23);
546 rinv31 = gmx_mm_invsqrt_ps(rsq31);
547 rinv32 = gmx_mm_invsqrt_ps(rsq32);
548 rinv33 = gmx_mm_invsqrt_ps(rsq33);
550 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
551 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
552 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
553 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
554 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
555 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
556 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
557 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
558 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
560 fjx1 = _mm_setzero_ps();
561 fjy1 = _mm_setzero_ps();
562 fjz1 = _mm_setzero_ps();
563 fjx2 = _mm_setzero_ps();
564 fjy2 = _mm_setzero_ps();
565 fjz2 = _mm_setzero_ps();
566 fjx3 = _mm_setzero_ps();
567 fjy3 = _mm_setzero_ps();
568 fjz3 = _mm_setzero_ps();
570 /**************************
571 * CALCULATE INTERACTIONS *
572 **************************/
574 /* COULOMB ELECTROSTATICS */
575 velec = _mm_mul_ps(qq11,rinv11);
576 felec = _mm_mul_ps(velec,rinvsq11);
578 /* Update potential sum for this i atom from the interaction with this j atom. */
579 velec = _mm_andnot_ps(dummy_mask,velec);
580 velecsum = _mm_add_ps(velecsum,velec);
584 fscal = _mm_andnot_ps(dummy_mask,fscal);
586 /* Update vectorial force */
587 fix1 = _mm_macc_ps(dx11,fscal,fix1);
588 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
589 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
591 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
592 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
593 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
595 /**************************
596 * CALCULATE INTERACTIONS *
597 **************************/
599 /* COULOMB ELECTROSTATICS */
600 velec = _mm_mul_ps(qq12,rinv12);
601 felec = _mm_mul_ps(velec,rinvsq12);
603 /* Update potential sum for this i atom from the interaction with this j atom. */
604 velec = _mm_andnot_ps(dummy_mask,velec);
605 velecsum = _mm_add_ps(velecsum,velec);
609 fscal = _mm_andnot_ps(dummy_mask,fscal);
611 /* Update vectorial force */
612 fix1 = _mm_macc_ps(dx12,fscal,fix1);
613 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
614 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
616 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
617 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
618 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
620 /**************************
621 * CALCULATE INTERACTIONS *
622 **************************/
624 /* COULOMB ELECTROSTATICS */
625 velec = _mm_mul_ps(qq13,rinv13);
626 felec = _mm_mul_ps(velec,rinvsq13);
628 /* Update potential sum for this i atom from the interaction with this j atom. */
629 velec = _mm_andnot_ps(dummy_mask,velec);
630 velecsum = _mm_add_ps(velecsum,velec);
634 fscal = _mm_andnot_ps(dummy_mask,fscal);
636 /* Update vectorial force */
637 fix1 = _mm_macc_ps(dx13,fscal,fix1);
638 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
639 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
641 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
642 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
643 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
645 /**************************
646 * CALCULATE INTERACTIONS *
647 **************************/
649 /* COULOMB ELECTROSTATICS */
650 velec = _mm_mul_ps(qq21,rinv21);
651 felec = _mm_mul_ps(velec,rinvsq21);
653 /* Update potential sum for this i atom from the interaction with this j atom. */
654 velec = _mm_andnot_ps(dummy_mask,velec);
655 velecsum = _mm_add_ps(velecsum,velec);
659 fscal = _mm_andnot_ps(dummy_mask,fscal);
661 /* Update vectorial force */
662 fix2 = _mm_macc_ps(dx21,fscal,fix2);
663 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
664 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
666 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
667 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
668 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
670 /**************************
671 * CALCULATE INTERACTIONS *
672 **************************/
674 /* COULOMB ELECTROSTATICS */
675 velec = _mm_mul_ps(qq22,rinv22);
676 felec = _mm_mul_ps(velec,rinvsq22);
678 /* Update potential sum for this i atom from the interaction with this j atom. */
679 velec = _mm_andnot_ps(dummy_mask,velec);
680 velecsum = _mm_add_ps(velecsum,velec);
684 fscal = _mm_andnot_ps(dummy_mask,fscal);
686 /* Update vectorial force */
687 fix2 = _mm_macc_ps(dx22,fscal,fix2);
688 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
689 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
691 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
692 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
693 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
695 /**************************
696 * CALCULATE INTERACTIONS *
697 **************************/
699 /* COULOMB ELECTROSTATICS */
700 velec = _mm_mul_ps(qq23,rinv23);
701 felec = _mm_mul_ps(velec,rinvsq23);
703 /* Update potential sum for this i atom from the interaction with this j atom. */
704 velec = _mm_andnot_ps(dummy_mask,velec);
705 velecsum = _mm_add_ps(velecsum,velec);
709 fscal = _mm_andnot_ps(dummy_mask,fscal);
711 /* Update vectorial force */
712 fix2 = _mm_macc_ps(dx23,fscal,fix2);
713 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
714 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
716 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
717 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
718 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
720 /**************************
721 * CALCULATE INTERACTIONS *
722 **************************/
724 /* COULOMB ELECTROSTATICS */
725 velec = _mm_mul_ps(qq31,rinv31);
726 felec = _mm_mul_ps(velec,rinvsq31);
728 /* Update potential sum for this i atom from the interaction with this j atom. */
729 velec = _mm_andnot_ps(dummy_mask,velec);
730 velecsum = _mm_add_ps(velecsum,velec);
734 fscal = _mm_andnot_ps(dummy_mask,fscal);
736 /* Update vectorial force */
737 fix3 = _mm_macc_ps(dx31,fscal,fix3);
738 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
739 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
741 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
742 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
743 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
745 /**************************
746 * CALCULATE INTERACTIONS *
747 **************************/
749 /* COULOMB ELECTROSTATICS */
750 velec = _mm_mul_ps(qq32,rinv32);
751 felec = _mm_mul_ps(velec,rinvsq32);
753 /* Update potential sum for this i atom from the interaction with this j atom. */
754 velec = _mm_andnot_ps(dummy_mask,velec);
755 velecsum = _mm_add_ps(velecsum,velec);
759 fscal = _mm_andnot_ps(dummy_mask,fscal);
761 /* Update vectorial force */
762 fix3 = _mm_macc_ps(dx32,fscal,fix3);
763 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
764 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
766 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
767 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
768 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
770 /**************************
771 * CALCULATE INTERACTIONS *
772 **************************/
774 /* COULOMB ELECTROSTATICS */
775 velec = _mm_mul_ps(qq33,rinv33);
776 felec = _mm_mul_ps(velec,rinvsq33);
778 /* Update potential sum for this i atom from the interaction with this j atom. */
779 velec = _mm_andnot_ps(dummy_mask,velec);
780 velecsum = _mm_add_ps(velecsum,velec);
784 fscal = _mm_andnot_ps(dummy_mask,fscal);
786 /* Update vectorial force */
787 fix3 = _mm_macc_ps(dx33,fscal,fix3);
788 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
789 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
791 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
792 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
793 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
795 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
796 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
797 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
798 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
800 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
801 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
803 /* Inner loop uses 279 flops */
806 /* End of innermost loop */
808 gmx_mm_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
809 f+i_coord_offset+DIM,fshift+i_shift_offset);
812 /* Update potential energies */
813 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
815 /* Increment number of inner iterations */
816 inneriter += j_index_end - j_index_start;
818 /* Outer loop uses 19 flops */
821 /* Increment number of outer iterations */
824 /* Update outer/inner flops */
826 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_VF,outeriter*19 + inneriter*279);
829 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwNone_GeomW4W4_F_avx_128_fma_single
830 * Electrostatics interaction: Coulomb
831 * VdW interaction: None
832 * Geometry: Water4-Water4
833 * Calculate force/pot: Force
836 nb_kernel_ElecCoul_VdwNone_GeomW4W4_F_avx_128_fma_single
837 (t_nblist * gmx_restrict nlist,
838 rvec * gmx_restrict xx,
839 rvec * gmx_restrict ff,
840 t_forcerec * gmx_restrict fr,
841 t_mdatoms * gmx_restrict mdatoms,
842 nb_kernel_data_t * gmx_restrict kernel_data,
843 t_nrnb * gmx_restrict nrnb)
845 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
846 * just 0 for non-waters.
847 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
848 * jnr indices corresponding to data put in the four positions in the SIMD register.
850 int i_shift_offset,i_coord_offset,outeriter,inneriter;
851 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
852 int jnrA,jnrB,jnrC,jnrD;
853 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
854 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
855 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
857 real *shiftvec,*fshift,*x,*f;
858 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
860 __m128 fscal,rcutoff,rcutoff2,jidxall;
862 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
864 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
866 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
867 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
868 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
869 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
870 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
871 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
872 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
873 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
874 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
875 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
876 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
877 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
878 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
879 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
880 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
881 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
882 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
884 __m128 dummy_mask,cutoff_mask;
885 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
886 __m128 one = _mm_set1_ps(1.0);
887 __m128 two = _mm_set1_ps(2.0);
893 jindex = nlist->jindex;
895 shiftidx = nlist->shift;
897 shiftvec = fr->shift_vec[0];
898 fshift = fr->fshift[0];
899 facel = _mm_set1_ps(fr->epsfac);
900 charge = mdatoms->chargeA;
902 /* Setup water-specific parameters */
903 inr = nlist->iinr[0];
904 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
905 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
906 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
908 jq1 = _mm_set1_ps(charge[inr+1]);
909 jq2 = _mm_set1_ps(charge[inr+2]);
910 jq3 = _mm_set1_ps(charge[inr+3]);
911 qq11 = _mm_mul_ps(iq1,jq1);
912 qq12 = _mm_mul_ps(iq1,jq2);
913 qq13 = _mm_mul_ps(iq1,jq3);
914 qq21 = _mm_mul_ps(iq2,jq1);
915 qq22 = _mm_mul_ps(iq2,jq2);
916 qq23 = _mm_mul_ps(iq2,jq3);
917 qq31 = _mm_mul_ps(iq3,jq1);
918 qq32 = _mm_mul_ps(iq3,jq2);
919 qq33 = _mm_mul_ps(iq3,jq3);
921 /* Avoid stupid compiler warnings */
922 jnrA = jnrB = jnrC = jnrD = 0;
931 for(iidx=0;iidx<4*DIM;iidx++)
936 /* Start outer loop over neighborlists */
937 for(iidx=0; iidx<nri; iidx++)
939 /* Load shift vector for this list */
940 i_shift_offset = DIM*shiftidx[iidx];
942 /* Load limits for loop over neighbors */
943 j_index_start = jindex[iidx];
944 j_index_end = jindex[iidx+1];
946 /* Get outer coordinate index */
948 i_coord_offset = DIM*inr;
950 /* Load i particle coords and add shift vector */
951 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
952 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
954 fix1 = _mm_setzero_ps();
955 fiy1 = _mm_setzero_ps();
956 fiz1 = _mm_setzero_ps();
957 fix2 = _mm_setzero_ps();
958 fiy2 = _mm_setzero_ps();
959 fiz2 = _mm_setzero_ps();
960 fix3 = _mm_setzero_ps();
961 fiy3 = _mm_setzero_ps();
962 fiz3 = _mm_setzero_ps();
964 /* Start inner kernel loop */
965 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
968 /* Get j neighbor index, and coordinate index */
973 j_coord_offsetA = DIM*jnrA;
974 j_coord_offsetB = DIM*jnrB;
975 j_coord_offsetC = DIM*jnrC;
976 j_coord_offsetD = DIM*jnrD;
978 /* load j atom coordinates */
979 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
980 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
981 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
983 /* Calculate displacement vector */
984 dx11 = _mm_sub_ps(ix1,jx1);
985 dy11 = _mm_sub_ps(iy1,jy1);
986 dz11 = _mm_sub_ps(iz1,jz1);
987 dx12 = _mm_sub_ps(ix1,jx2);
988 dy12 = _mm_sub_ps(iy1,jy2);
989 dz12 = _mm_sub_ps(iz1,jz2);
990 dx13 = _mm_sub_ps(ix1,jx3);
991 dy13 = _mm_sub_ps(iy1,jy3);
992 dz13 = _mm_sub_ps(iz1,jz3);
993 dx21 = _mm_sub_ps(ix2,jx1);
994 dy21 = _mm_sub_ps(iy2,jy1);
995 dz21 = _mm_sub_ps(iz2,jz1);
996 dx22 = _mm_sub_ps(ix2,jx2);
997 dy22 = _mm_sub_ps(iy2,jy2);
998 dz22 = _mm_sub_ps(iz2,jz2);
999 dx23 = _mm_sub_ps(ix2,jx3);
1000 dy23 = _mm_sub_ps(iy2,jy3);
1001 dz23 = _mm_sub_ps(iz2,jz3);
1002 dx31 = _mm_sub_ps(ix3,jx1);
1003 dy31 = _mm_sub_ps(iy3,jy1);
1004 dz31 = _mm_sub_ps(iz3,jz1);
1005 dx32 = _mm_sub_ps(ix3,jx2);
1006 dy32 = _mm_sub_ps(iy3,jy2);
1007 dz32 = _mm_sub_ps(iz3,jz2);
1008 dx33 = _mm_sub_ps(ix3,jx3);
1009 dy33 = _mm_sub_ps(iy3,jy3);
1010 dz33 = _mm_sub_ps(iz3,jz3);
1012 /* Calculate squared distance and things based on it */
1013 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1014 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1015 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1016 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1017 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1018 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1019 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1020 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1021 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1023 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1024 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1025 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1026 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1027 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1028 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1029 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1030 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1031 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1033 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1034 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1035 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1036 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1037 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1038 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1039 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1040 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1041 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1043 fjx1 = _mm_setzero_ps();
1044 fjy1 = _mm_setzero_ps();
1045 fjz1 = _mm_setzero_ps();
1046 fjx2 = _mm_setzero_ps();
1047 fjy2 = _mm_setzero_ps();
1048 fjz2 = _mm_setzero_ps();
1049 fjx3 = _mm_setzero_ps();
1050 fjy3 = _mm_setzero_ps();
1051 fjz3 = _mm_setzero_ps();
1053 /**************************
1054 * CALCULATE INTERACTIONS *
1055 **************************/
1057 /* COULOMB ELECTROSTATICS */
1058 velec = _mm_mul_ps(qq11,rinv11);
1059 felec = _mm_mul_ps(velec,rinvsq11);
1063 /* Update vectorial force */
1064 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1065 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1066 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1068 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1069 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1070 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1072 /**************************
1073 * CALCULATE INTERACTIONS *
1074 **************************/
1076 /* COULOMB ELECTROSTATICS */
1077 velec = _mm_mul_ps(qq12,rinv12);
1078 felec = _mm_mul_ps(velec,rinvsq12);
1082 /* Update vectorial force */
1083 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1084 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1085 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1087 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1088 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1089 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1091 /**************************
1092 * CALCULATE INTERACTIONS *
1093 **************************/
1095 /* COULOMB ELECTROSTATICS */
1096 velec = _mm_mul_ps(qq13,rinv13);
1097 felec = _mm_mul_ps(velec,rinvsq13);
1101 /* Update vectorial force */
1102 fix1 = _mm_macc_ps(dx13,fscal,fix1);
1103 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
1104 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
1106 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
1107 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
1108 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
1110 /**************************
1111 * CALCULATE INTERACTIONS *
1112 **************************/
1114 /* COULOMB ELECTROSTATICS */
1115 velec = _mm_mul_ps(qq21,rinv21);
1116 felec = _mm_mul_ps(velec,rinvsq21);
1120 /* Update vectorial force */
1121 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1122 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1123 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1125 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1126 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1127 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1129 /**************************
1130 * CALCULATE INTERACTIONS *
1131 **************************/
1133 /* COULOMB ELECTROSTATICS */
1134 velec = _mm_mul_ps(qq22,rinv22);
1135 felec = _mm_mul_ps(velec,rinvsq22);
1139 /* Update vectorial force */
1140 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1141 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1142 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1144 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1145 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1146 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1148 /**************************
1149 * CALCULATE INTERACTIONS *
1150 **************************/
1152 /* COULOMB ELECTROSTATICS */
1153 velec = _mm_mul_ps(qq23,rinv23);
1154 felec = _mm_mul_ps(velec,rinvsq23);
1158 /* Update vectorial force */
1159 fix2 = _mm_macc_ps(dx23,fscal,fix2);
1160 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
1161 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
1163 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
1164 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
1165 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
1167 /**************************
1168 * CALCULATE INTERACTIONS *
1169 **************************/
1171 /* COULOMB ELECTROSTATICS */
1172 velec = _mm_mul_ps(qq31,rinv31);
1173 felec = _mm_mul_ps(velec,rinvsq31);
1177 /* Update vectorial force */
1178 fix3 = _mm_macc_ps(dx31,fscal,fix3);
1179 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
1180 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
1182 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
1183 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
1184 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
1186 /**************************
1187 * CALCULATE INTERACTIONS *
1188 **************************/
1190 /* COULOMB ELECTROSTATICS */
1191 velec = _mm_mul_ps(qq32,rinv32);
1192 felec = _mm_mul_ps(velec,rinvsq32);
1196 /* Update vectorial force */
1197 fix3 = _mm_macc_ps(dx32,fscal,fix3);
1198 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
1199 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
1201 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
1202 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
1203 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
1205 /**************************
1206 * CALCULATE INTERACTIONS *
1207 **************************/
1209 /* COULOMB ELECTROSTATICS */
1210 velec = _mm_mul_ps(qq33,rinv33);
1211 felec = _mm_mul_ps(velec,rinvsq33);
1215 /* Update vectorial force */
1216 fix3 = _mm_macc_ps(dx33,fscal,fix3);
1217 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
1218 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
1220 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
1221 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
1222 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
1224 fjptrA = f+j_coord_offsetA;
1225 fjptrB = f+j_coord_offsetB;
1226 fjptrC = f+j_coord_offsetC;
1227 fjptrD = f+j_coord_offsetD;
1229 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
1230 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1232 /* Inner loop uses 270 flops */
1235 if(jidx<j_index_end)
1238 /* Get j neighbor index, and coordinate index */
1239 jnrlistA = jjnr[jidx];
1240 jnrlistB = jjnr[jidx+1];
1241 jnrlistC = jjnr[jidx+2];
1242 jnrlistD = jjnr[jidx+3];
1243 /* Sign of each element will be negative for non-real atoms.
1244 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1245 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1247 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1248 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1249 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1250 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1251 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1252 j_coord_offsetA = DIM*jnrA;
1253 j_coord_offsetB = DIM*jnrB;
1254 j_coord_offsetC = DIM*jnrC;
1255 j_coord_offsetD = DIM*jnrD;
1257 /* load j atom coordinates */
1258 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
1259 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
1260 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1262 /* Calculate displacement vector */
1263 dx11 = _mm_sub_ps(ix1,jx1);
1264 dy11 = _mm_sub_ps(iy1,jy1);
1265 dz11 = _mm_sub_ps(iz1,jz1);
1266 dx12 = _mm_sub_ps(ix1,jx2);
1267 dy12 = _mm_sub_ps(iy1,jy2);
1268 dz12 = _mm_sub_ps(iz1,jz2);
1269 dx13 = _mm_sub_ps(ix1,jx3);
1270 dy13 = _mm_sub_ps(iy1,jy3);
1271 dz13 = _mm_sub_ps(iz1,jz3);
1272 dx21 = _mm_sub_ps(ix2,jx1);
1273 dy21 = _mm_sub_ps(iy2,jy1);
1274 dz21 = _mm_sub_ps(iz2,jz1);
1275 dx22 = _mm_sub_ps(ix2,jx2);
1276 dy22 = _mm_sub_ps(iy2,jy2);
1277 dz22 = _mm_sub_ps(iz2,jz2);
1278 dx23 = _mm_sub_ps(ix2,jx3);
1279 dy23 = _mm_sub_ps(iy2,jy3);
1280 dz23 = _mm_sub_ps(iz2,jz3);
1281 dx31 = _mm_sub_ps(ix3,jx1);
1282 dy31 = _mm_sub_ps(iy3,jy1);
1283 dz31 = _mm_sub_ps(iz3,jz1);
1284 dx32 = _mm_sub_ps(ix3,jx2);
1285 dy32 = _mm_sub_ps(iy3,jy2);
1286 dz32 = _mm_sub_ps(iz3,jz2);
1287 dx33 = _mm_sub_ps(ix3,jx3);
1288 dy33 = _mm_sub_ps(iy3,jy3);
1289 dz33 = _mm_sub_ps(iz3,jz3);
1291 /* Calculate squared distance and things based on it */
1292 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1293 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1294 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1295 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1296 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1297 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1298 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1299 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1300 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1302 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1303 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1304 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1305 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1306 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1307 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1308 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1309 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1310 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1312 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1313 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1314 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1315 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1316 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1317 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1318 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1319 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1320 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1322 fjx1 = _mm_setzero_ps();
1323 fjy1 = _mm_setzero_ps();
1324 fjz1 = _mm_setzero_ps();
1325 fjx2 = _mm_setzero_ps();
1326 fjy2 = _mm_setzero_ps();
1327 fjz2 = _mm_setzero_ps();
1328 fjx3 = _mm_setzero_ps();
1329 fjy3 = _mm_setzero_ps();
1330 fjz3 = _mm_setzero_ps();
1332 /**************************
1333 * CALCULATE INTERACTIONS *
1334 **************************/
1336 /* COULOMB ELECTROSTATICS */
1337 velec = _mm_mul_ps(qq11,rinv11);
1338 felec = _mm_mul_ps(velec,rinvsq11);
1342 fscal = _mm_andnot_ps(dummy_mask,fscal);
1344 /* Update vectorial force */
1345 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1346 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1347 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1349 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1350 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1351 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1353 /**************************
1354 * CALCULATE INTERACTIONS *
1355 **************************/
1357 /* COULOMB ELECTROSTATICS */
1358 velec = _mm_mul_ps(qq12,rinv12);
1359 felec = _mm_mul_ps(velec,rinvsq12);
1363 fscal = _mm_andnot_ps(dummy_mask,fscal);
1365 /* Update vectorial force */
1366 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1367 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1368 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1370 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1371 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1372 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1374 /**************************
1375 * CALCULATE INTERACTIONS *
1376 **************************/
1378 /* COULOMB ELECTROSTATICS */
1379 velec = _mm_mul_ps(qq13,rinv13);
1380 felec = _mm_mul_ps(velec,rinvsq13);
1384 fscal = _mm_andnot_ps(dummy_mask,fscal);
1386 /* Update vectorial force */
1387 fix1 = _mm_macc_ps(dx13,fscal,fix1);
1388 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
1389 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
1391 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
1392 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
1393 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
1395 /**************************
1396 * CALCULATE INTERACTIONS *
1397 **************************/
1399 /* COULOMB ELECTROSTATICS */
1400 velec = _mm_mul_ps(qq21,rinv21);
1401 felec = _mm_mul_ps(velec,rinvsq21);
1405 fscal = _mm_andnot_ps(dummy_mask,fscal);
1407 /* Update vectorial force */
1408 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1409 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1410 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1412 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1413 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1414 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1416 /**************************
1417 * CALCULATE INTERACTIONS *
1418 **************************/
1420 /* COULOMB ELECTROSTATICS */
1421 velec = _mm_mul_ps(qq22,rinv22);
1422 felec = _mm_mul_ps(velec,rinvsq22);
1426 fscal = _mm_andnot_ps(dummy_mask,fscal);
1428 /* Update vectorial force */
1429 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1430 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1431 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1433 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1434 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1435 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1437 /**************************
1438 * CALCULATE INTERACTIONS *
1439 **************************/
1441 /* COULOMB ELECTROSTATICS */
1442 velec = _mm_mul_ps(qq23,rinv23);
1443 felec = _mm_mul_ps(velec,rinvsq23);
1447 fscal = _mm_andnot_ps(dummy_mask,fscal);
1449 /* Update vectorial force */
1450 fix2 = _mm_macc_ps(dx23,fscal,fix2);
1451 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
1452 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
1454 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
1455 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
1456 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
1458 /**************************
1459 * CALCULATE INTERACTIONS *
1460 **************************/
1462 /* COULOMB ELECTROSTATICS */
1463 velec = _mm_mul_ps(qq31,rinv31);
1464 felec = _mm_mul_ps(velec,rinvsq31);
1468 fscal = _mm_andnot_ps(dummy_mask,fscal);
1470 /* Update vectorial force */
1471 fix3 = _mm_macc_ps(dx31,fscal,fix3);
1472 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
1473 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
1475 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
1476 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
1477 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
1479 /**************************
1480 * CALCULATE INTERACTIONS *
1481 **************************/
1483 /* COULOMB ELECTROSTATICS */
1484 velec = _mm_mul_ps(qq32,rinv32);
1485 felec = _mm_mul_ps(velec,rinvsq32);
1489 fscal = _mm_andnot_ps(dummy_mask,fscal);
1491 /* Update vectorial force */
1492 fix3 = _mm_macc_ps(dx32,fscal,fix3);
1493 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
1494 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
1496 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
1497 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
1498 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
1500 /**************************
1501 * CALCULATE INTERACTIONS *
1502 **************************/
1504 /* COULOMB ELECTROSTATICS */
1505 velec = _mm_mul_ps(qq33,rinv33);
1506 felec = _mm_mul_ps(velec,rinvsq33);
1510 fscal = _mm_andnot_ps(dummy_mask,fscal);
1512 /* Update vectorial force */
1513 fix3 = _mm_macc_ps(dx33,fscal,fix3);
1514 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
1515 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
1517 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
1518 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
1519 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
1521 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1522 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1523 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1524 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1526 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
1527 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1529 /* Inner loop uses 270 flops */
1532 /* End of innermost loop */
1534 gmx_mm_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1535 f+i_coord_offset+DIM,fshift+i_shift_offset);
1537 /* Increment number of inner iterations */
1538 inneriter += j_index_end - j_index_start;
1540 /* Outer loop uses 18 flops */
1543 /* Increment number of outer iterations */
1546 /* Update outer/inner flops */
1548 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_F,outeriter*18 + inneriter*270);