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36 * Note: this file was generated by the GROMACS avx_128_fma_double kernel generator.
42 #include "../nb_kernel.h"
43 #include "gromacs/legacyheaders/types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "gromacs/legacyheaders/nrnb.h"
47 #include "gromacs/simd/math_x86_avx_128_fma_double.h"
48 #include "kernelutil_x86_avx_128_fma_double.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSw_GeomW3W3_VF_avx_128_fma_double
52 * Electrostatics interaction: ReactionField
53 * VdW interaction: LennardJones
54 * Geometry: Water3-Water3
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecRFCut_VdwLJSw_GeomW3W3_VF_avx_128_fma_double
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
75 int j_coord_offsetA,j_coord_offsetB;
76 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
78 real *shiftvec,*fshift,*x,*f;
79 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
81 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
83 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
85 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
86 int vdwjidx0A,vdwjidx0B;
87 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
88 int vdwjidx1A,vdwjidx1B;
89 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
90 int vdwjidx2A,vdwjidx2B;
91 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
92 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
93 __m128d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
94 __m128d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
95 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
96 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
97 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
98 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
99 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
100 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
101 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
104 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
107 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
108 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
109 __m128d rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
110 real rswitch_scalar,d_scalar;
111 __m128d dummy_mask,cutoff_mask;
112 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
113 __m128d one = _mm_set1_pd(1.0);
114 __m128d two = _mm_set1_pd(2.0);
120 jindex = nlist->jindex;
122 shiftidx = nlist->shift;
124 shiftvec = fr->shift_vec[0];
125 fshift = fr->fshift[0];
126 facel = _mm_set1_pd(fr->epsfac);
127 charge = mdatoms->chargeA;
128 krf = _mm_set1_pd(fr->ic->k_rf);
129 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
130 crf = _mm_set1_pd(fr->ic->c_rf);
131 nvdwtype = fr->ntype;
133 vdwtype = mdatoms->typeA;
135 /* Setup water-specific parameters */
136 inr = nlist->iinr[0];
137 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
138 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
139 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
140 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
142 jq0 = _mm_set1_pd(charge[inr+0]);
143 jq1 = _mm_set1_pd(charge[inr+1]);
144 jq2 = _mm_set1_pd(charge[inr+2]);
145 vdwjidx0A = 2*vdwtype[inr+0];
146 qq00 = _mm_mul_pd(iq0,jq0);
147 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
148 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
149 qq01 = _mm_mul_pd(iq0,jq1);
150 qq02 = _mm_mul_pd(iq0,jq2);
151 qq10 = _mm_mul_pd(iq1,jq0);
152 qq11 = _mm_mul_pd(iq1,jq1);
153 qq12 = _mm_mul_pd(iq1,jq2);
154 qq20 = _mm_mul_pd(iq2,jq0);
155 qq21 = _mm_mul_pd(iq2,jq1);
156 qq22 = _mm_mul_pd(iq2,jq2);
158 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
159 rcutoff_scalar = fr->rcoulomb;
160 rcutoff = _mm_set1_pd(rcutoff_scalar);
161 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
163 rswitch_scalar = fr->rvdw_switch;
164 rswitch = _mm_set1_pd(rswitch_scalar);
165 /* Setup switch parameters */
166 d_scalar = rcutoff_scalar-rswitch_scalar;
167 d = _mm_set1_pd(d_scalar);
168 swV3 = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
169 swV4 = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
170 swV5 = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
171 swF2 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
172 swF3 = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
173 swF4 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
175 /* Avoid stupid compiler warnings */
183 /* Start outer loop over neighborlists */
184 for(iidx=0; iidx<nri; iidx++)
186 /* Load shift vector for this list */
187 i_shift_offset = DIM*shiftidx[iidx];
189 /* Load limits for loop over neighbors */
190 j_index_start = jindex[iidx];
191 j_index_end = jindex[iidx+1];
193 /* Get outer coordinate index */
195 i_coord_offset = DIM*inr;
197 /* Load i particle coords and add shift vector */
198 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
199 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
201 fix0 = _mm_setzero_pd();
202 fiy0 = _mm_setzero_pd();
203 fiz0 = _mm_setzero_pd();
204 fix1 = _mm_setzero_pd();
205 fiy1 = _mm_setzero_pd();
206 fiz1 = _mm_setzero_pd();
207 fix2 = _mm_setzero_pd();
208 fiy2 = _mm_setzero_pd();
209 fiz2 = _mm_setzero_pd();
211 /* Reset potential sums */
212 velecsum = _mm_setzero_pd();
213 vvdwsum = _mm_setzero_pd();
215 /* Start inner kernel loop */
216 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
219 /* Get j neighbor index, and coordinate index */
222 j_coord_offsetA = DIM*jnrA;
223 j_coord_offsetB = DIM*jnrB;
225 /* load j atom coordinates */
226 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
227 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
229 /* Calculate displacement vector */
230 dx00 = _mm_sub_pd(ix0,jx0);
231 dy00 = _mm_sub_pd(iy0,jy0);
232 dz00 = _mm_sub_pd(iz0,jz0);
233 dx01 = _mm_sub_pd(ix0,jx1);
234 dy01 = _mm_sub_pd(iy0,jy1);
235 dz01 = _mm_sub_pd(iz0,jz1);
236 dx02 = _mm_sub_pd(ix0,jx2);
237 dy02 = _mm_sub_pd(iy0,jy2);
238 dz02 = _mm_sub_pd(iz0,jz2);
239 dx10 = _mm_sub_pd(ix1,jx0);
240 dy10 = _mm_sub_pd(iy1,jy0);
241 dz10 = _mm_sub_pd(iz1,jz0);
242 dx11 = _mm_sub_pd(ix1,jx1);
243 dy11 = _mm_sub_pd(iy1,jy1);
244 dz11 = _mm_sub_pd(iz1,jz1);
245 dx12 = _mm_sub_pd(ix1,jx2);
246 dy12 = _mm_sub_pd(iy1,jy2);
247 dz12 = _mm_sub_pd(iz1,jz2);
248 dx20 = _mm_sub_pd(ix2,jx0);
249 dy20 = _mm_sub_pd(iy2,jy0);
250 dz20 = _mm_sub_pd(iz2,jz0);
251 dx21 = _mm_sub_pd(ix2,jx1);
252 dy21 = _mm_sub_pd(iy2,jy1);
253 dz21 = _mm_sub_pd(iz2,jz1);
254 dx22 = _mm_sub_pd(ix2,jx2);
255 dy22 = _mm_sub_pd(iy2,jy2);
256 dz22 = _mm_sub_pd(iz2,jz2);
258 /* Calculate squared distance and things based on it */
259 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
260 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
261 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
262 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
263 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
264 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
265 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
266 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
267 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
269 rinv00 = gmx_mm_invsqrt_pd(rsq00);
270 rinv01 = gmx_mm_invsqrt_pd(rsq01);
271 rinv02 = gmx_mm_invsqrt_pd(rsq02);
272 rinv10 = gmx_mm_invsqrt_pd(rsq10);
273 rinv11 = gmx_mm_invsqrt_pd(rsq11);
274 rinv12 = gmx_mm_invsqrt_pd(rsq12);
275 rinv20 = gmx_mm_invsqrt_pd(rsq20);
276 rinv21 = gmx_mm_invsqrt_pd(rsq21);
277 rinv22 = gmx_mm_invsqrt_pd(rsq22);
279 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
280 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
281 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
282 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
283 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
284 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
285 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
286 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
287 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
289 fjx0 = _mm_setzero_pd();
290 fjy0 = _mm_setzero_pd();
291 fjz0 = _mm_setzero_pd();
292 fjx1 = _mm_setzero_pd();
293 fjy1 = _mm_setzero_pd();
294 fjz1 = _mm_setzero_pd();
295 fjx2 = _mm_setzero_pd();
296 fjy2 = _mm_setzero_pd();
297 fjz2 = _mm_setzero_pd();
299 /**************************
300 * CALCULATE INTERACTIONS *
301 **************************/
303 if (gmx_mm_any_lt(rsq00,rcutoff2))
306 r00 = _mm_mul_pd(rsq00,rinv00);
308 /* REACTION-FIELD ELECTROSTATICS */
309 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_macc_pd(krf,rsq00,rinv00),crf));
310 felec = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
312 /* LENNARD-JONES DISPERSION/REPULSION */
314 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
315 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
316 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
317 vvdw = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
318 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
320 d = _mm_sub_pd(r00,rswitch);
321 d = _mm_max_pd(d,_mm_setzero_pd());
322 d2 = _mm_mul_pd(d,d);
323 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
325 dsw = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
327 /* Evaluate switch function */
328 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
329 fvdw = _mm_msub_pd( fvdw,sw , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
330 vvdw = _mm_mul_pd(vvdw,sw);
331 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
333 /* Update potential sum for this i atom from the interaction with this j atom. */
334 velec = _mm_and_pd(velec,cutoff_mask);
335 velecsum = _mm_add_pd(velecsum,velec);
336 vvdw = _mm_and_pd(vvdw,cutoff_mask);
337 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
339 fscal = _mm_add_pd(felec,fvdw);
341 fscal = _mm_and_pd(fscal,cutoff_mask);
343 /* Update vectorial force */
344 fix0 = _mm_macc_pd(dx00,fscal,fix0);
345 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
346 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
348 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
349 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
350 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
354 /**************************
355 * CALCULATE INTERACTIONS *
356 **************************/
358 if (gmx_mm_any_lt(rsq01,rcutoff2))
361 /* REACTION-FIELD ELECTROSTATICS */
362 velec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_macc_pd(krf,rsq01,rinv01),crf));
363 felec = _mm_mul_pd(qq01,_mm_msub_pd(rinv01,rinvsq01,krf2));
365 cutoff_mask = _mm_cmplt_pd(rsq01,rcutoff2);
367 /* Update potential sum for this i atom from the interaction with this j atom. */
368 velec = _mm_and_pd(velec,cutoff_mask);
369 velecsum = _mm_add_pd(velecsum,velec);
373 fscal = _mm_and_pd(fscal,cutoff_mask);
375 /* Update vectorial force */
376 fix0 = _mm_macc_pd(dx01,fscal,fix0);
377 fiy0 = _mm_macc_pd(dy01,fscal,fiy0);
378 fiz0 = _mm_macc_pd(dz01,fscal,fiz0);
380 fjx1 = _mm_macc_pd(dx01,fscal,fjx1);
381 fjy1 = _mm_macc_pd(dy01,fscal,fjy1);
382 fjz1 = _mm_macc_pd(dz01,fscal,fjz1);
386 /**************************
387 * CALCULATE INTERACTIONS *
388 **************************/
390 if (gmx_mm_any_lt(rsq02,rcutoff2))
393 /* REACTION-FIELD ELECTROSTATICS */
394 velec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_macc_pd(krf,rsq02,rinv02),crf));
395 felec = _mm_mul_pd(qq02,_mm_msub_pd(rinv02,rinvsq02,krf2));
397 cutoff_mask = _mm_cmplt_pd(rsq02,rcutoff2);
399 /* Update potential sum for this i atom from the interaction with this j atom. */
400 velec = _mm_and_pd(velec,cutoff_mask);
401 velecsum = _mm_add_pd(velecsum,velec);
405 fscal = _mm_and_pd(fscal,cutoff_mask);
407 /* Update vectorial force */
408 fix0 = _mm_macc_pd(dx02,fscal,fix0);
409 fiy0 = _mm_macc_pd(dy02,fscal,fiy0);
410 fiz0 = _mm_macc_pd(dz02,fscal,fiz0);
412 fjx2 = _mm_macc_pd(dx02,fscal,fjx2);
413 fjy2 = _mm_macc_pd(dy02,fscal,fjy2);
414 fjz2 = _mm_macc_pd(dz02,fscal,fjz2);
418 /**************************
419 * CALCULATE INTERACTIONS *
420 **************************/
422 if (gmx_mm_any_lt(rsq10,rcutoff2))
425 /* REACTION-FIELD ELECTROSTATICS */
426 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_macc_pd(krf,rsq10,rinv10),crf));
427 felec = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
429 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
431 /* Update potential sum for this i atom from the interaction with this j atom. */
432 velec = _mm_and_pd(velec,cutoff_mask);
433 velecsum = _mm_add_pd(velecsum,velec);
437 fscal = _mm_and_pd(fscal,cutoff_mask);
439 /* Update vectorial force */
440 fix1 = _mm_macc_pd(dx10,fscal,fix1);
441 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
442 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
444 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
445 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
446 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
450 /**************************
451 * CALCULATE INTERACTIONS *
452 **************************/
454 if (gmx_mm_any_lt(rsq11,rcutoff2))
457 /* REACTION-FIELD ELECTROSTATICS */
458 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_macc_pd(krf,rsq11,rinv11),crf));
459 felec = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
461 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
463 /* Update potential sum for this i atom from the interaction with this j atom. */
464 velec = _mm_and_pd(velec,cutoff_mask);
465 velecsum = _mm_add_pd(velecsum,velec);
469 fscal = _mm_and_pd(fscal,cutoff_mask);
471 /* Update vectorial force */
472 fix1 = _mm_macc_pd(dx11,fscal,fix1);
473 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
474 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
476 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
477 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
478 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
482 /**************************
483 * CALCULATE INTERACTIONS *
484 **************************/
486 if (gmx_mm_any_lt(rsq12,rcutoff2))
489 /* REACTION-FIELD ELECTROSTATICS */
490 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_macc_pd(krf,rsq12,rinv12),crf));
491 felec = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
493 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
495 /* Update potential sum for this i atom from the interaction with this j atom. */
496 velec = _mm_and_pd(velec,cutoff_mask);
497 velecsum = _mm_add_pd(velecsum,velec);
501 fscal = _mm_and_pd(fscal,cutoff_mask);
503 /* Update vectorial force */
504 fix1 = _mm_macc_pd(dx12,fscal,fix1);
505 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
506 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
508 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
509 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
510 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
514 /**************************
515 * CALCULATE INTERACTIONS *
516 **************************/
518 if (gmx_mm_any_lt(rsq20,rcutoff2))
521 /* REACTION-FIELD ELECTROSTATICS */
522 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_macc_pd(krf,rsq20,rinv20),crf));
523 felec = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
525 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
527 /* Update potential sum for this i atom from the interaction with this j atom. */
528 velec = _mm_and_pd(velec,cutoff_mask);
529 velecsum = _mm_add_pd(velecsum,velec);
533 fscal = _mm_and_pd(fscal,cutoff_mask);
535 /* Update vectorial force */
536 fix2 = _mm_macc_pd(dx20,fscal,fix2);
537 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
538 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
540 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
541 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
542 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
546 /**************************
547 * CALCULATE INTERACTIONS *
548 **************************/
550 if (gmx_mm_any_lt(rsq21,rcutoff2))
553 /* REACTION-FIELD ELECTROSTATICS */
554 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_macc_pd(krf,rsq21,rinv21),crf));
555 felec = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
557 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
559 /* Update potential sum for this i atom from the interaction with this j atom. */
560 velec = _mm_and_pd(velec,cutoff_mask);
561 velecsum = _mm_add_pd(velecsum,velec);
565 fscal = _mm_and_pd(fscal,cutoff_mask);
567 /* Update vectorial force */
568 fix2 = _mm_macc_pd(dx21,fscal,fix2);
569 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
570 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
572 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
573 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
574 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
578 /**************************
579 * CALCULATE INTERACTIONS *
580 **************************/
582 if (gmx_mm_any_lt(rsq22,rcutoff2))
585 /* REACTION-FIELD ELECTROSTATICS */
586 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_macc_pd(krf,rsq22,rinv22),crf));
587 felec = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
589 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
591 /* Update potential sum for this i atom from the interaction with this j atom. */
592 velec = _mm_and_pd(velec,cutoff_mask);
593 velecsum = _mm_add_pd(velecsum,velec);
597 fscal = _mm_and_pd(fscal,cutoff_mask);
599 /* Update vectorial force */
600 fix2 = _mm_macc_pd(dx22,fscal,fix2);
601 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
602 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
604 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
605 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
606 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
610 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
612 /* Inner loop uses 385 flops */
619 j_coord_offsetA = DIM*jnrA;
621 /* load j atom coordinates */
622 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
623 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
625 /* Calculate displacement vector */
626 dx00 = _mm_sub_pd(ix0,jx0);
627 dy00 = _mm_sub_pd(iy0,jy0);
628 dz00 = _mm_sub_pd(iz0,jz0);
629 dx01 = _mm_sub_pd(ix0,jx1);
630 dy01 = _mm_sub_pd(iy0,jy1);
631 dz01 = _mm_sub_pd(iz0,jz1);
632 dx02 = _mm_sub_pd(ix0,jx2);
633 dy02 = _mm_sub_pd(iy0,jy2);
634 dz02 = _mm_sub_pd(iz0,jz2);
635 dx10 = _mm_sub_pd(ix1,jx0);
636 dy10 = _mm_sub_pd(iy1,jy0);
637 dz10 = _mm_sub_pd(iz1,jz0);
638 dx11 = _mm_sub_pd(ix1,jx1);
639 dy11 = _mm_sub_pd(iy1,jy1);
640 dz11 = _mm_sub_pd(iz1,jz1);
641 dx12 = _mm_sub_pd(ix1,jx2);
642 dy12 = _mm_sub_pd(iy1,jy2);
643 dz12 = _mm_sub_pd(iz1,jz2);
644 dx20 = _mm_sub_pd(ix2,jx0);
645 dy20 = _mm_sub_pd(iy2,jy0);
646 dz20 = _mm_sub_pd(iz2,jz0);
647 dx21 = _mm_sub_pd(ix2,jx1);
648 dy21 = _mm_sub_pd(iy2,jy1);
649 dz21 = _mm_sub_pd(iz2,jz1);
650 dx22 = _mm_sub_pd(ix2,jx2);
651 dy22 = _mm_sub_pd(iy2,jy2);
652 dz22 = _mm_sub_pd(iz2,jz2);
654 /* Calculate squared distance and things based on it */
655 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
656 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
657 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
658 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
659 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
660 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
661 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
662 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
663 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
665 rinv00 = gmx_mm_invsqrt_pd(rsq00);
666 rinv01 = gmx_mm_invsqrt_pd(rsq01);
667 rinv02 = gmx_mm_invsqrt_pd(rsq02);
668 rinv10 = gmx_mm_invsqrt_pd(rsq10);
669 rinv11 = gmx_mm_invsqrt_pd(rsq11);
670 rinv12 = gmx_mm_invsqrt_pd(rsq12);
671 rinv20 = gmx_mm_invsqrt_pd(rsq20);
672 rinv21 = gmx_mm_invsqrt_pd(rsq21);
673 rinv22 = gmx_mm_invsqrt_pd(rsq22);
675 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
676 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
677 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
678 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
679 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
680 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
681 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
682 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
683 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
685 fjx0 = _mm_setzero_pd();
686 fjy0 = _mm_setzero_pd();
687 fjz0 = _mm_setzero_pd();
688 fjx1 = _mm_setzero_pd();
689 fjy1 = _mm_setzero_pd();
690 fjz1 = _mm_setzero_pd();
691 fjx2 = _mm_setzero_pd();
692 fjy2 = _mm_setzero_pd();
693 fjz2 = _mm_setzero_pd();
695 /**************************
696 * CALCULATE INTERACTIONS *
697 **************************/
699 if (gmx_mm_any_lt(rsq00,rcutoff2))
702 r00 = _mm_mul_pd(rsq00,rinv00);
704 /* REACTION-FIELD ELECTROSTATICS */
705 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_macc_pd(krf,rsq00,rinv00),crf));
706 felec = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
708 /* LENNARD-JONES DISPERSION/REPULSION */
710 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
711 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
712 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
713 vvdw = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
714 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
716 d = _mm_sub_pd(r00,rswitch);
717 d = _mm_max_pd(d,_mm_setzero_pd());
718 d2 = _mm_mul_pd(d,d);
719 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
721 dsw = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
723 /* Evaluate switch function */
724 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
725 fvdw = _mm_msub_pd( fvdw,sw , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
726 vvdw = _mm_mul_pd(vvdw,sw);
727 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
729 /* Update potential sum for this i atom from the interaction with this j atom. */
730 velec = _mm_and_pd(velec,cutoff_mask);
731 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
732 velecsum = _mm_add_pd(velecsum,velec);
733 vvdw = _mm_and_pd(vvdw,cutoff_mask);
734 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
735 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
737 fscal = _mm_add_pd(felec,fvdw);
739 fscal = _mm_and_pd(fscal,cutoff_mask);
741 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
743 /* Update vectorial force */
744 fix0 = _mm_macc_pd(dx00,fscal,fix0);
745 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
746 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
748 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
749 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
750 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
754 /**************************
755 * CALCULATE INTERACTIONS *
756 **************************/
758 if (gmx_mm_any_lt(rsq01,rcutoff2))
761 /* REACTION-FIELD ELECTROSTATICS */
762 velec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_macc_pd(krf,rsq01,rinv01),crf));
763 felec = _mm_mul_pd(qq01,_mm_msub_pd(rinv01,rinvsq01,krf2));
765 cutoff_mask = _mm_cmplt_pd(rsq01,rcutoff2);
767 /* Update potential sum for this i atom from the interaction with this j atom. */
768 velec = _mm_and_pd(velec,cutoff_mask);
769 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
770 velecsum = _mm_add_pd(velecsum,velec);
774 fscal = _mm_and_pd(fscal,cutoff_mask);
776 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
778 /* Update vectorial force */
779 fix0 = _mm_macc_pd(dx01,fscal,fix0);
780 fiy0 = _mm_macc_pd(dy01,fscal,fiy0);
781 fiz0 = _mm_macc_pd(dz01,fscal,fiz0);
783 fjx1 = _mm_macc_pd(dx01,fscal,fjx1);
784 fjy1 = _mm_macc_pd(dy01,fscal,fjy1);
785 fjz1 = _mm_macc_pd(dz01,fscal,fjz1);
789 /**************************
790 * CALCULATE INTERACTIONS *
791 **************************/
793 if (gmx_mm_any_lt(rsq02,rcutoff2))
796 /* REACTION-FIELD ELECTROSTATICS */
797 velec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_macc_pd(krf,rsq02,rinv02),crf));
798 felec = _mm_mul_pd(qq02,_mm_msub_pd(rinv02,rinvsq02,krf2));
800 cutoff_mask = _mm_cmplt_pd(rsq02,rcutoff2);
802 /* Update potential sum for this i atom from the interaction with this j atom. */
803 velec = _mm_and_pd(velec,cutoff_mask);
804 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
805 velecsum = _mm_add_pd(velecsum,velec);
809 fscal = _mm_and_pd(fscal,cutoff_mask);
811 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
813 /* Update vectorial force */
814 fix0 = _mm_macc_pd(dx02,fscal,fix0);
815 fiy0 = _mm_macc_pd(dy02,fscal,fiy0);
816 fiz0 = _mm_macc_pd(dz02,fscal,fiz0);
818 fjx2 = _mm_macc_pd(dx02,fscal,fjx2);
819 fjy2 = _mm_macc_pd(dy02,fscal,fjy2);
820 fjz2 = _mm_macc_pd(dz02,fscal,fjz2);
824 /**************************
825 * CALCULATE INTERACTIONS *
826 **************************/
828 if (gmx_mm_any_lt(rsq10,rcutoff2))
831 /* REACTION-FIELD ELECTROSTATICS */
832 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_macc_pd(krf,rsq10,rinv10),crf));
833 felec = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
835 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
837 /* Update potential sum for this i atom from the interaction with this j atom. */
838 velec = _mm_and_pd(velec,cutoff_mask);
839 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
840 velecsum = _mm_add_pd(velecsum,velec);
844 fscal = _mm_and_pd(fscal,cutoff_mask);
846 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
848 /* Update vectorial force */
849 fix1 = _mm_macc_pd(dx10,fscal,fix1);
850 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
851 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
853 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
854 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
855 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
859 /**************************
860 * CALCULATE INTERACTIONS *
861 **************************/
863 if (gmx_mm_any_lt(rsq11,rcutoff2))
866 /* REACTION-FIELD ELECTROSTATICS */
867 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_macc_pd(krf,rsq11,rinv11),crf));
868 felec = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
870 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
872 /* Update potential sum for this i atom from the interaction with this j atom. */
873 velec = _mm_and_pd(velec,cutoff_mask);
874 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
875 velecsum = _mm_add_pd(velecsum,velec);
879 fscal = _mm_and_pd(fscal,cutoff_mask);
881 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
883 /* Update vectorial force */
884 fix1 = _mm_macc_pd(dx11,fscal,fix1);
885 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
886 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
888 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
889 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
890 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
894 /**************************
895 * CALCULATE INTERACTIONS *
896 **************************/
898 if (gmx_mm_any_lt(rsq12,rcutoff2))
901 /* REACTION-FIELD ELECTROSTATICS */
902 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_macc_pd(krf,rsq12,rinv12),crf));
903 felec = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
905 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
907 /* Update potential sum for this i atom from the interaction with this j atom. */
908 velec = _mm_and_pd(velec,cutoff_mask);
909 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
910 velecsum = _mm_add_pd(velecsum,velec);
914 fscal = _mm_and_pd(fscal,cutoff_mask);
916 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
918 /* Update vectorial force */
919 fix1 = _mm_macc_pd(dx12,fscal,fix1);
920 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
921 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
923 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
924 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
925 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
929 /**************************
930 * CALCULATE INTERACTIONS *
931 **************************/
933 if (gmx_mm_any_lt(rsq20,rcutoff2))
936 /* REACTION-FIELD ELECTROSTATICS */
937 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_macc_pd(krf,rsq20,rinv20),crf));
938 felec = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
940 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
942 /* Update potential sum for this i atom from the interaction with this j atom. */
943 velec = _mm_and_pd(velec,cutoff_mask);
944 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
945 velecsum = _mm_add_pd(velecsum,velec);
949 fscal = _mm_and_pd(fscal,cutoff_mask);
951 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
953 /* Update vectorial force */
954 fix2 = _mm_macc_pd(dx20,fscal,fix2);
955 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
956 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
958 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
959 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
960 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
964 /**************************
965 * CALCULATE INTERACTIONS *
966 **************************/
968 if (gmx_mm_any_lt(rsq21,rcutoff2))
971 /* REACTION-FIELD ELECTROSTATICS */
972 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_macc_pd(krf,rsq21,rinv21),crf));
973 felec = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
975 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
977 /* Update potential sum for this i atom from the interaction with this j atom. */
978 velec = _mm_and_pd(velec,cutoff_mask);
979 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
980 velecsum = _mm_add_pd(velecsum,velec);
984 fscal = _mm_and_pd(fscal,cutoff_mask);
986 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
988 /* Update vectorial force */
989 fix2 = _mm_macc_pd(dx21,fscal,fix2);
990 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
991 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
993 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
994 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
995 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
999 /**************************
1000 * CALCULATE INTERACTIONS *
1001 **************************/
1003 if (gmx_mm_any_lt(rsq22,rcutoff2))
1006 /* REACTION-FIELD ELECTROSTATICS */
1007 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_macc_pd(krf,rsq22,rinv22),crf));
1008 felec = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
1010 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1012 /* Update potential sum for this i atom from the interaction with this j atom. */
1013 velec = _mm_and_pd(velec,cutoff_mask);
1014 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1015 velecsum = _mm_add_pd(velecsum,velec);
1019 fscal = _mm_and_pd(fscal,cutoff_mask);
1021 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1023 /* Update vectorial force */
1024 fix2 = _mm_macc_pd(dx22,fscal,fix2);
1025 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
1026 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
1028 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
1029 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
1030 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
1034 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1036 /* Inner loop uses 385 flops */
1039 /* End of innermost loop */
1041 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1042 f+i_coord_offset,fshift+i_shift_offset);
1045 /* Update potential energies */
1046 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1047 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1049 /* Increment number of inner iterations */
1050 inneriter += j_index_end - j_index_start;
1052 /* Outer loop uses 20 flops */
1055 /* Increment number of outer iterations */
1058 /* Update outer/inner flops */
1060 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*385);
1063 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSw_GeomW3W3_F_avx_128_fma_double
1064 * Electrostatics interaction: ReactionField
1065 * VdW interaction: LennardJones
1066 * Geometry: Water3-Water3
1067 * Calculate force/pot: Force
1070 nb_kernel_ElecRFCut_VdwLJSw_GeomW3W3_F_avx_128_fma_double
1071 (t_nblist * gmx_restrict nlist,
1072 rvec * gmx_restrict xx,
1073 rvec * gmx_restrict ff,
1074 t_forcerec * gmx_restrict fr,
1075 t_mdatoms * gmx_restrict mdatoms,
1076 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1077 t_nrnb * gmx_restrict nrnb)
1079 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1080 * just 0 for non-waters.
1081 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1082 * jnr indices corresponding to data put in the four positions in the SIMD register.
1084 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1085 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1087 int j_coord_offsetA,j_coord_offsetB;
1088 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1089 real rcutoff_scalar;
1090 real *shiftvec,*fshift,*x,*f;
1091 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1093 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1095 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1097 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1098 int vdwjidx0A,vdwjidx0B;
1099 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1100 int vdwjidx1A,vdwjidx1B;
1101 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1102 int vdwjidx2A,vdwjidx2B;
1103 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1104 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1105 __m128d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1106 __m128d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1107 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1108 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1109 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1110 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1111 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1112 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1113 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
1116 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1119 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
1120 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
1121 __m128d rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
1122 real rswitch_scalar,d_scalar;
1123 __m128d dummy_mask,cutoff_mask;
1124 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1125 __m128d one = _mm_set1_pd(1.0);
1126 __m128d two = _mm_set1_pd(2.0);
1132 jindex = nlist->jindex;
1134 shiftidx = nlist->shift;
1136 shiftvec = fr->shift_vec[0];
1137 fshift = fr->fshift[0];
1138 facel = _mm_set1_pd(fr->epsfac);
1139 charge = mdatoms->chargeA;
1140 krf = _mm_set1_pd(fr->ic->k_rf);
1141 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
1142 crf = _mm_set1_pd(fr->ic->c_rf);
1143 nvdwtype = fr->ntype;
1144 vdwparam = fr->nbfp;
1145 vdwtype = mdatoms->typeA;
1147 /* Setup water-specific parameters */
1148 inr = nlist->iinr[0];
1149 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
1150 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1151 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1152 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1154 jq0 = _mm_set1_pd(charge[inr+0]);
1155 jq1 = _mm_set1_pd(charge[inr+1]);
1156 jq2 = _mm_set1_pd(charge[inr+2]);
1157 vdwjidx0A = 2*vdwtype[inr+0];
1158 qq00 = _mm_mul_pd(iq0,jq0);
1159 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1160 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1161 qq01 = _mm_mul_pd(iq0,jq1);
1162 qq02 = _mm_mul_pd(iq0,jq2);
1163 qq10 = _mm_mul_pd(iq1,jq0);
1164 qq11 = _mm_mul_pd(iq1,jq1);
1165 qq12 = _mm_mul_pd(iq1,jq2);
1166 qq20 = _mm_mul_pd(iq2,jq0);
1167 qq21 = _mm_mul_pd(iq2,jq1);
1168 qq22 = _mm_mul_pd(iq2,jq2);
1170 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1171 rcutoff_scalar = fr->rcoulomb;
1172 rcutoff = _mm_set1_pd(rcutoff_scalar);
1173 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
1175 rswitch_scalar = fr->rvdw_switch;
1176 rswitch = _mm_set1_pd(rswitch_scalar);
1177 /* Setup switch parameters */
1178 d_scalar = rcutoff_scalar-rswitch_scalar;
1179 d = _mm_set1_pd(d_scalar);
1180 swV3 = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
1181 swV4 = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
1182 swV5 = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
1183 swF2 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
1184 swF3 = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
1185 swF4 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
1187 /* Avoid stupid compiler warnings */
1189 j_coord_offsetA = 0;
1190 j_coord_offsetB = 0;
1195 /* Start outer loop over neighborlists */
1196 for(iidx=0; iidx<nri; iidx++)
1198 /* Load shift vector for this list */
1199 i_shift_offset = DIM*shiftidx[iidx];
1201 /* Load limits for loop over neighbors */
1202 j_index_start = jindex[iidx];
1203 j_index_end = jindex[iidx+1];
1205 /* Get outer coordinate index */
1207 i_coord_offset = DIM*inr;
1209 /* Load i particle coords and add shift vector */
1210 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1211 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1213 fix0 = _mm_setzero_pd();
1214 fiy0 = _mm_setzero_pd();
1215 fiz0 = _mm_setzero_pd();
1216 fix1 = _mm_setzero_pd();
1217 fiy1 = _mm_setzero_pd();
1218 fiz1 = _mm_setzero_pd();
1219 fix2 = _mm_setzero_pd();
1220 fiy2 = _mm_setzero_pd();
1221 fiz2 = _mm_setzero_pd();
1223 /* Start inner kernel loop */
1224 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1227 /* Get j neighbor index, and coordinate index */
1229 jnrB = jjnr[jidx+1];
1230 j_coord_offsetA = DIM*jnrA;
1231 j_coord_offsetB = DIM*jnrB;
1233 /* load j atom coordinates */
1234 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1235 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1237 /* Calculate displacement vector */
1238 dx00 = _mm_sub_pd(ix0,jx0);
1239 dy00 = _mm_sub_pd(iy0,jy0);
1240 dz00 = _mm_sub_pd(iz0,jz0);
1241 dx01 = _mm_sub_pd(ix0,jx1);
1242 dy01 = _mm_sub_pd(iy0,jy1);
1243 dz01 = _mm_sub_pd(iz0,jz1);
1244 dx02 = _mm_sub_pd(ix0,jx2);
1245 dy02 = _mm_sub_pd(iy0,jy2);
1246 dz02 = _mm_sub_pd(iz0,jz2);
1247 dx10 = _mm_sub_pd(ix1,jx0);
1248 dy10 = _mm_sub_pd(iy1,jy0);
1249 dz10 = _mm_sub_pd(iz1,jz0);
1250 dx11 = _mm_sub_pd(ix1,jx1);
1251 dy11 = _mm_sub_pd(iy1,jy1);
1252 dz11 = _mm_sub_pd(iz1,jz1);
1253 dx12 = _mm_sub_pd(ix1,jx2);
1254 dy12 = _mm_sub_pd(iy1,jy2);
1255 dz12 = _mm_sub_pd(iz1,jz2);
1256 dx20 = _mm_sub_pd(ix2,jx0);
1257 dy20 = _mm_sub_pd(iy2,jy0);
1258 dz20 = _mm_sub_pd(iz2,jz0);
1259 dx21 = _mm_sub_pd(ix2,jx1);
1260 dy21 = _mm_sub_pd(iy2,jy1);
1261 dz21 = _mm_sub_pd(iz2,jz1);
1262 dx22 = _mm_sub_pd(ix2,jx2);
1263 dy22 = _mm_sub_pd(iy2,jy2);
1264 dz22 = _mm_sub_pd(iz2,jz2);
1266 /* Calculate squared distance and things based on it */
1267 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1268 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1269 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1270 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1271 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1272 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1273 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1274 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1275 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1277 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1278 rinv01 = gmx_mm_invsqrt_pd(rsq01);
1279 rinv02 = gmx_mm_invsqrt_pd(rsq02);
1280 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1281 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1282 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1283 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1284 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1285 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1287 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1288 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
1289 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
1290 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1291 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1292 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1293 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1294 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1295 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1297 fjx0 = _mm_setzero_pd();
1298 fjy0 = _mm_setzero_pd();
1299 fjz0 = _mm_setzero_pd();
1300 fjx1 = _mm_setzero_pd();
1301 fjy1 = _mm_setzero_pd();
1302 fjz1 = _mm_setzero_pd();
1303 fjx2 = _mm_setzero_pd();
1304 fjy2 = _mm_setzero_pd();
1305 fjz2 = _mm_setzero_pd();
1307 /**************************
1308 * CALCULATE INTERACTIONS *
1309 **************************/
1311 if (gmx_mm_any_lt(rsq00,rcutoff2))
1314 r00 = _mm_mul_pd(rsq00,rinv00);
1316 /* REACTION-FIELD ELECTROSTATICS */
1317 felec = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
1319 /* LENNARD-JONES DISPERSION/REPULSION */
1321 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1322 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
1323 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
1324 vvdw = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
1325 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
1327 d = _mm_sub_pd(r00,rswitch);
1328 d = _mm_max_pd(d,_mm_setzero_pd());
1329 d2 = _mm_mul_pd(d,d);
1330 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
1332 dsw = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
1334 /* Evaluate switch function */
1335 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1336 fvdw = _mm_msub_pd( fvdw,sw , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
1337 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1339 fscal = _mm_add_pd(felec,fvdw);
1341 fscal = _mm_and_pd(fscal,cutoff_mask);
1343 /* Update vectorial force */
1344 fix0 = _mm_macc_pd(dx00,fscal,fix0);
1345 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
1346 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
1348 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
1349 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
1350 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
1354 /**************************
1355 * CALCULATE INTERACTIONS *
1356 **************************/
1358 if (gmx_mm_any_lt(rsq01,rcutoff2))
1361 /* REACTION-FIELD ELECTROSTATICS */
1362 felec = _mm_mul_pd(qq01,_mm_msub_pd(rinv01,rinvsq01,krf2));
1364 cutoff_mask = _mm_cmplt_pd(rsq01,rcutoff2);
1368 fscal = _mm_and_pd(fscal,cutoff_mask);
1370 /* Update vectorial force */
1371 fix0 = _mm_macc_pd(dx01,fscal,fix0);
1372 fiy0 = _mm_macc_pd(dy01,fscal,fiy0);
1373 fiz0 = _mm_macc_pd(dz01,fscal,fiz0);
1375 fjx1 = _mm_macc_pd(dx01,fscal,fjx1);
1376 fjy1 = _mm_macc_pd(dy01,fscal,fjy1);
1377 fjz1 = _mm_macc_pd(dz01,fscal,fjz1);
1381 /**************************
1382 * CALCULATE INTERACTIONS *
1383 **************************/
1385 if (gmx_mm_any_lt(rsq02,rcutoff2))
1388 /* REACTION-FIELD ELECTROSTATICS */
1389 felec = _mm_mul_pd(qq02,_mm_msub_pd(rinv02,rinvsq02,krf2));
1391 cutoff_mask = _mm_cmplt_pd(rsq02,rcutoff2);
1395 fscal = _mm_and_pd(fscal,cutoff_mask);
1397 /* Update vectorial force */
1398 fix0 = _mm_macc_pd(dx02,fscal,fix0);
1399 fiy0 = _mm_macc_pd(dy02,fscal,fiy0);
1400 fiz0 = _mm_macc_pd(dz02,fscal,fiz0);
1402 fjx2 = _mm_macc_pd(dx02,fscal,fjx2);
1403 fjy2 = _mm_macc_pd(dy02,fscal,fjy2);
1404 fjz2 = _mm_macc_pd(dz02,fscal,fjz2);
1408 /**************************
1409 * CALCULATE INTERACTIONS *
1410 **************************/
1412 if (gmx_mm_any_lt(rsq10,rcutoff2))
1415 /* REACTION-FIELD ELECTROSTATICS */
1416 felec = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
1418 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
1422 fscal = _mm_and_pd(fscal,cutoff_mask);
1424 /* Update vectorial force */
1425 fix1 = _mm_macc_pd(dx10,fscal,fix1);
1426 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
1427 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
1429 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
1430 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
1431 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
1435 /**************************
1436 * CALCULATE INTERACTIONS *
1437 **************************/
1439 if (gmx_mm_any_lt(rsq11,rcutoff2))
1442 /* REACTION-FIELD ELECTROSTATICS */
1443 felec = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
1445 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
1449 fscal = _mm_and_pd(fscal,cutoff_mask);
1451 /* Update vectorial force */
1452 fix1 = _mm_macc_pd(dx11,fscal,fix1);
1453 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
1454 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
1456 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
1457 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
1458 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
1462 /**************************
1463 * CALCULATE INTERACTIONS *
1464 **************************/
1466 if (gmx_mm_any_lt(rsq12,rcutoff2))
1469 /* REACTION-FIELD ELECTROSTATICS */
1470 felec = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
1472 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
1476 fscal = _mm_and_pd(fscal,cutoff_mask);
1478 /* Update vectorial force */
1479 fix1 = _mm_macc_pd(dx12,fscal,fix1);
1480 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
1481 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
1483 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
1484 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
1485 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
1489 /**************************
1490 * CALCULATE INTERACTIONS *
1491 **************************/
1493 if (gmx_mm_any_lt(rsq20,rcutoff2))
1496 /* REACTION-FIELD ELECTROSTATICS */
1497 felec = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
1499 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
1503 fscal = _mm_and_pd(fscal,cutoff_mask);
1505 /* Update vectorial force */
1506 fix2 = _mm_macc_pd(dx20,fscal,fix2);
1507 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
1508 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
1510 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
1511 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
1512 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
1516 /**************************
1517 * CALCULATE INTERACTIONS *
1518 **************************/
1520 if (gmx_mm_any_lt(rsq21,rcutoff2))
1523 /* REACTION-FIELD ELECTROSTATICS */
1524 felec = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
1526 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
1530 fscal = _mm_and_pd(fscal,cutoff_mask);
1532 /* Update vectorial force */
1533 fix2 = _mm_macc_pd(dx21,fscal,fix2);
1534 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
1535 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
1537 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
1538 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
1539 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
1543 /**************************
1544 * CALCULATE INTERACTIONS *
1545 **************************/
1547 if (gmx_mm_any_lt(rsq22,rcutoff2))
1550 /* REACTION-FIELD ELECTROSTATICS */
1551 felec = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
1553 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1557 fscal = _mm_and_pd(fscal,cutoff_mask);
1559 /* Update vectorial force */
1560 fix2 = _mm_macc_pd(dx22,fscal,fix2);
1561 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
1562 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
1564 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
1565 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
1566 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
1570 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1572 /* Inner loop uses 328 flops */
1575 if(jidx<j_index_end)
1579 j_coord_offsetA = DIM*jnrA;
1581 /* load j atom coordinates */
1582 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1583 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1585 /* Calculate displacement vector */
1586 dx00 = _mm_sub_pd(ix0,jx0);
1587 dy00 = _mm_sub_pd(iy0,jy0);
1588 dz00 = _mm_sub_pd(iz0,jz0);
1589 dx01 = _mm_sub_pd(ix0,jx1);
1590 dy01 = _mm_sub_pd(iy0,jy1);
1591 dz01 = _mm_sub_pd(iz0,jz1);
1592 dx02 = _mm_sub_pd(ix0,jx2);
1593 dy02 = _mm_sub_pd(iy0,jy2);
1594 dz02 = _mm_sub_pd(iz0,jz2);
1595 dx10 = _mm_sub_pd(ix1,jx0);
1596 dy10 = _mm_sub_pd(iy1,jy0);
1597 dz10 = _mm_sub_pd(iz1,jz0);
1598 dx11 = _mm_sub_pd(ix1,jx1);
1599 dy11 = _mm_sub_pd(iy1,jy1);
1600 dz11 = _mm_sub_pd(iz1,jz1);
1601 dx12 = _mm_sub_pd(ix1,jx2);
1602 dy12 = _mm_sub_pd(iy1,jy2);
1603 dz12 = _mm_sub_pd(iz1,jz2);
1604 dx20 = _mm_sub_pd(ix2,jx0);
1605 dy20 = _mm_sub_pd(iy2,jy0);
1606 dz20 = _mm_sub_pd(iz2,jz0);
1607 dx21 = _mm_sub_pd(ix2,jx1);
1608 dy21 = _mm_sub_pd(iy2,jy1);
1609 dz21 = _mm_sub_pd(iz2,jz1);
1610 dx22 = _mm_sub_pd(ix2,jx2);
1611 dy22 = _mm_sub_pd(iy2,jy2);
1612 dz22 = _mm_sub_pd(iz2,jz2);
1614 /* Calculate squared distance and things based on it */
1615 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1616 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1617 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1618 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1619 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1620 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1621 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1622 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1623 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1625 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1626 rinv01 = gmx_mm_invsqrt_pd(rsq01);
1627 rinv02 = gmx_mm_invsqrt_pd(rsq02);
1628 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1629 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1630 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1631 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1632 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1633 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1635 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1636 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
1637 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
1638 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1639 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1640 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1641 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1642 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1643 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1645 fjx0 = _mm_setzero_pd();
1646 fjy0 = _mm_setzero_pd();
1647 fjz0 = _mm_setzero_pd();
1648 fjx1 = _mm_setzero_pd();
1649 fjy1 = _mm_setzero_pd();
1650 fjz1 = _mm_setzero_pd();
1651 fjx2 = _mm_setzero_pd();
1652 fjy2 = _mm_setzero_pd();
1653 fjz2 = _mm_setzero_pd();
1655 /**************************
1656 * CALCULATE INTERACTIONS *
1657 **************************/
1659 if (gmx_mm_any_lt(rsq00,rcutoff2))
1662 r00 = _mm_mul_pd(rsq00,rinv00);
1664 /* REACTION-FIELD ELECTROSTATICS */
1665 felec = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
1667 /* LENNARD-JONES DISPERSION/REPULSION */
1669 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1670 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
1671 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
1672 vvdw = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
1673 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
1675 d = _mm_sub_pd(r00,rswitch);
1676 d = _mm_max_pd(d,_mm_setzero_pd());
1677 d2 = _mm_mul_pd(d,d);
1678 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
1680 dsw = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
1682 /* Evaluate switch function */
1683 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1684 fvdw = _mm_msub_pd( fvdw,sw , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
1685 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1687 fscal = _mm_add_pd(felec,fvdw);
1689 fscal = _mm_and_pd(fscal,cutoff_mask);
1691 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1693 /* Update vectorial force */
1694 fix0 = _mm_macc_pd(dx00,fscal,fix0);
1695 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
1696 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
1698 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
1699 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
1700 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
1704 /**************************
1705 * CALCULATE INTERACTIONS *
1706 **************************/
1708 if (gmx_mm_any_lt(rsq01,rcutoff2))
1711 /* REACTION-FIELD ELECTROSTATICS */
1712 felec = _mm_mul_pd(qq01,_mm_msub_pd(rinv01,rinvsq01,krf2));
1714 cutoff_mask = _mm_cmplt_pd(rsq01,rcutoff2);
1718 fscal = _mm_and_pd(fscal,cutoff_mask);
1720 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1722 /* Update vectorial force */
1723 fix0 = _mm_macc_pd(dx01,fscal,fix0);
1724 fiy0 = _mm_macc_pd(dy01,fscal,fiy0);
1725 fiz0 = _mm_macc_pd(dz01,fscal,fiz0);
1727 fjx1 = _mm_macc_pd(dx01,fscal,fjx1);
1728 fjy1 = _mm_macc_pd(dy01,fscal,fjy1);
1729 fjz1 = _mm_macc_pd(dz01,fscal,fjz1);
1733 /**************************
1734 * CALCULATE INTERACTIONS *
1735 **************************/
1737 if (gmx_mm_any_lt(rsq02,rcutoff2))
1740 /* REACTION-FIELD ELECTROSTATICS */
1741 felec = _mm_mul_pd(qq02,_mm_msub_pd(rinv02,rinvsq02,krf2));
1743 cutoff_mask = _mm_cmplt_pd(rsq02,rcutoff2);
1747 fscal = _mm_and_pd(fscal,cutoff_mask);
1749 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1751 /* Update vectorial force */
1752 fix0 = _mm_macc_pd(dx02,fscal,fix0);
1753 fiy0 = _mm_macc_pd(dy02,fscal,fiy0);
1754 fiz0 = _mm_macc_pd(dz02,fscal,fiz0);
1756 fjx2 = _mm_macc_pd(dx02,fscal,fjx2);
1757 fjy2 = _mm_macc_pd(dy02,fscal,fjy2);
1758 fjz2 = _mm_macc_pd(dz02,fscal,fjz2);
1762 /**************************
1763 * CALCULATE INTERACTIONS *
1764 **************************/
1766 if (gmx_mm_any_lt(rsq10,rcutoff2))
1769 /* REACTION-FIELD ELECTROSTATICS */
1770 felec = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
1772 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
1776 fscal = _mm_and_pd(fscal,cutoff_mask);
1778 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1780 /* Update vectorial force */
1781 fix1 = _mm_macc_pd(dx10,fscal,fix1);
1782 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
1783 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
1785 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
1786 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
1787 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
1791 /**************************
1792 * CALCULATE INTERACTIONS *
1793 **************************/
1795 if (gmx_mm_any_lt(rsq11,rcutoff2))
1798 /* REACTION-FIELD ELECTROSTATICS */
1799 felec = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
1801 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
1805 fscal = _mm_and_pd(fscal,cutoff_mask);
1807 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1809 /* Update vectorial force */
1810 fix1 = _mm_macc_pd(dx11,fscal,fix1);
1811 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
1812 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
1814 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
1815 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
1816 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
1820 /**************************
1821 * CALCULATE INTERACTIONS *
1822 **************************/
1824 if (gmx_mm_any_lt(rsq12,rcutoff2))
1827 /* REACTION-FIELD ELECTROSTATICS */
1828 felec = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
1830 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
1834 fscal = _mm_and_pd(fscal,cutoff_mask);
1836 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1838 /* Update vectorial force */
1839 fix1 = _mm_macc_pd(dx12,fscal,fix1);
1840 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
1841 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
1843 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
1844 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
1845 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
1849 /**************************
1850 * CALCULATE INTERACTIONS *
1851 **************************/
1853 if (gmx_mm_any_lt(rsq20,rcutoff2))
1856 /* REACTION-FIELD ELECTROSTATICS */
1857 felec = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
1859 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
1863 fscal = _mm_and_pd(fscal,cutoff_mask);
1865 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1867 /* Update vectorial force */
1868 fix2 = _mm_macc_pd(dx20,fscal,fix2);
1869 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
1870 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
1872 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
1873 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
1874 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
1878 /**************************
1879 * CALCULATE INTERACTIONS *
1880 **************************/
1882 if (gmx_mm_any_lt(rsq21,rcutoff2))
1885 /* REACTION-FIELD ELECTROSTATICS */
1886 felec = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
1888 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
1892 fscal = _mm_and_pd(fscal,cutoff_mask);
1894 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1896 /* Update vectorial force */
1897 fix2 = _mm_macc_pd(dx21,fscal,fix2);
1898 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
1899 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
1901 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
1902 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
1903 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
1907 /**************************
1908 * CALCULATE INTERACTIONS *
1909 **************************/
1911 if (gmx_mm_any_lt(rsq22,rcutoff2))
1914 /* REACTION-FIELD ELECTROSTATICS */
1915 felec = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
1917 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1921 fscal = _mm_and_pd(fscal,cutoff_mask);
1923 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1925 /* Update vectorial force */
1926 fix2 = _mm_macc_pd(dx22,fscal,fix2);
1927 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
1928 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
1930 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
1931 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
1932 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
1936 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1938 /* Inner loop uses 328 flops */
1941 /* End of innermost loop */
1943 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1944 f+i_coord_offset,fshift+i_shift_offset);
1946 /* Increment number of inner iterations */
1947 inneriter += j_index_end - j_index_start;
1949 /* Outer loop uses 18 flops */
1952 /* Increment number of outer iterations */
1955 /* Update outer/inner flops */
1957 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*328);