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36 * Note: this file was generated by the GROMACS avx_128_fma_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
49 #include "gromacs/simd/math_x86_avx_128_fma_double.h"
50 #include "kernelutil_x86_avx_128_fma_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSw_GeomW4W4_VF_avx_128_fma_double
54 * Electrostatics interaction: ReactionField
55 * VdW interaction: LennardJones
56 * Geometry: Water4-Water4
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecRFCut_VdwLJSw_GeomW4W4_VF_avx_128_fma_double
61 (t_nblist * gmx_restrict nlist,
62 rvec * gmx_restrict xx,
63 rvec * gmx_restrict ff,
64 t_forcerec * gmx_restrict fr,
65 t_mdatoms * gmx_restrict mdatoms,
66 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
67 t_nrnb * gmx_restrict nrnb)
69 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
70 * just 0 for non-waters.
71 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
72 * jnr indices corresponding to data put in the four positions in the SIMD register.
74 int i_shift_offset,i_coord_offset,outeriter,inneriter;
75 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
77 int j_coord_offsetA,j_coord_offsetB;
78 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
80 real *shiftvec,*fshift,*x,*f;
81 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
83 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
85 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
87 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
89 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
90 int vdwjidx0A,vdwjidx0B;
91 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
92 int vdwjidx1A,vdwjidx1B;
93 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
94 int vdwjidx2A,vdwjidx2B;
95 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
96 int vdwjidx3A,vdwjidx3B;
97 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
98 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
99 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
100 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
101 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
102 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
103 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
104 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
105 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
106 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
107 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
108 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
111 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
114 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
115 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
116 __m128d rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
117 real rswitch_scalar,d_scalar;
118 __m128d dummy_mask,cutoff_mask;
119 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
120 __m128d one = _mm_set1_pd(1.0);
121 __m128d two = _mm_set1_pd(2.0);
127 jindex = nlist->jindex;
129 shiftidx = nlist->shift;
131 shiftvec = fr->shift_vec[0];
132 fshift = fr->fshift[0];
133 facel = _mm_set1_pd(fr->epsfac);
134 charge = mdatoms->chargeA;
135 krf = _mm_set1_pd(fr->ic->k_rf);
136 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
137 crf = _mm_set1_pd(fr->ic->c_rf);
138 nvdwtype = fr->ntype;
140 vdwtype = mdatoms->typeA;
142 /* Setup water-specific parameters */
143 inr = nlist->iinr[0];
144 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
145 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
146 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
147 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
149 jq1 = _mm_set1_pd(charge[inr+1]);
150 jq2 = _mm_set1_pd(charge[inr+2]);
151 jq3 = _mm_set1_pd(charge[inr+3]);
152 vdwjidx0A = 2*vdwtype[inr+0];
153 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
154 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
155 qq11 = _mm_mul_pd(iq1,jq1);
156 qq12 = _mm_mul_pd(iq1,jq2);
157 qq13 = _mm_mul_pd(iq1,jq3);
158 qq21 = _mm_mul_pd(iq2,jq1);
159 qq22 = _mm_mul_pd(iq2,jq2);
160 qq23 = _mm_mul_pd(iq2,jq3);
161 qq31 = _mm_mul_pd(iq3,jq1);
162 qq32 = _mm_mul_pd(iq3,jq2);
163 qq33 = _mm_mul_pd(iq3,jq3);
165 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
166 rcutoff_scalar = fr->rcoulomb;
167 rcutoff = _mm_set1_pd(rcutoff_scalar);
168 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
170 rswitch_scalar = fr->rvdw_switch;
171 rswitch = _mm_set1_pd(rswitch_scalar);
172 /* Setup switch parameters */
173 d_scalar = rcutoff_scalar-rswitch_scalar;
174 d = _mm_set1_pd(d_scalar);
175 swV3 = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
176 swV4 = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
177 swV5 = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
178 swF2 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
179 swF3 = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
180 swF4 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
182 /* Avoid stupid compiler warnings */
190 /* Start outer loop over neighborlists */
191 for(iidx=0; iidx<nri; iidx++)
193 /* Load shift vector for this list */
194 i_shift_offset = DIM*shiftidx[iidx];
196 /* Load limits for loop over neighbors */
197 j_index_start = jindex[iidx];
198 j_index_end = jindex[iidx+1];
200 /* Get outer coordinate index */
202 i_coord_offset = DIM*inr;
204 /* Load i particle coords and add shift vector */
205 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
206 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
208 fix0 = _mm_setzero_pd();
209 fiy0 = _mm_setzero_pd();
210 fiz0 = _mm_setzero_pd();
211 fix1 = _mm_setzero_pd();
212 fiy1 = _mm_setzero_pd();
213 fiz1 = _mm_setzero_pd();
214 fix2 = _mm_setzero_pd();
215 fiy2 = _mm_setzero_pd();
216 fiz2 = _mm_setzero_pd();
217 fix3 = _mm_setzero_pd();
218 fiy3 = _mm_setzero_pd();
219 fiz3 = _mm_setzero_pd();
221 /* Reset potential sums */
222 velecsum = _mm_setzero_pd();
223 vvdwsum = _mm_setzero_pd();
225 /* Start inner kernel loop */
226 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
229 /* Get j neighbor index, and coordinate index */
232 j_coord_offsetA = DIM*jnrA;
233 j_coord_offsetB = DIM*jnrB;
235 /* load j atom coordinates */
236 gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
237 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
238 &jy2,&jz2,&jx3,&jy3,&jz3);
240 /* Calculate displacement vector */
241 dx00 = _mm_sub_pd(ix0,jx0);
242 dy00 = _mm_sub_pd(iy0,jy0);
243 dz00 = _mm_sub_pd(iz0,jz0);
244 dx11 = _mm_sub_pd(ix1,jx1);
245 dy11 = _mm_sub_pd(iy1,jy1);
246 dz11 = _mm_sub_pd(iz1,jz1);
247 dx12 = _mm_sub_pd(ix1,jx2);
248 dy12 = _mm_sub_pd(iy1,jy2);
249 dz12 = _mm_sub_pd(iz1,jz2);
250 dx13 = _mm_sub_pd(ix1,jx3);
251 dy13 = _mm_sub_pd(iy1,jy3);
252 dz13 = _mm_sub_pd(iz1,jz3);
253 dx21 = _mm_sub_pd(ix2,jx1);
254 dy21 = _mm_sub_pd(iy2,jy1);
255 dz21 = _mm_sub_pd(iz2,jz1);
256 dx22 = _mm_sub_pd(ix2,jx2);
257 dy22 = _mm_sub_pd(iy2,jy2);
258 dz22 = _mm_sub_pd(iz2,jz2);
259 dx23 = _mm_sub_pd(ix2,jx3);
260 dy23 = _mm_sub_pd(iy2,jy3);
261 dz23 = _mm_sub_pd(iz2,jz3);
262 dx31 = _mm_sub_pd(ix3,jx1);
263 dy31 = _mm_sub_pd(iy3,jy1);
264 dz31 = _mm_sub_pd(iz3,jz1);
265 dx32 = _mm_sub_pd(ix3,jx2);
266 dy32 = _mm_sub_pd(iy3,jy2);
267 dz32 = _mm_sub_pd(iz3,jz2);
268 dx33 = _mm_sub_pd(ix3,jx3);
269 dy33 = _mm_sub_pd(iy3,jy3);
270 dz33 = _mm_sub_pd(iz3,jz3);
272 /* Calculate squared distance and things based on it */
273 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
274 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
275 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
276 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
277 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
278 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
279 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
280 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
281 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
282 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
284 rinv00 = gmx_mm_invsqrt_pd(rsq00);
285 rinv11 = gmx_mm_invsqrt_pd(rsq11);
286 rinv12 = gmx_mm_invsqrt_pd(rsq12);
287 rinv13 = gmx_mm_invsqrt_pd(rsq13);
288 rinv21 = gmx_mm_invsqrt_pd(rsq21);
289 rinv22 = gmx_mm_invsqrt_pd(rsq22);
290 rinv23 = gmx_mm_invsqrt_pd(rsq23);
291 rinv31 = gmx_mm_invsqrt_pd(rsq31);
292 rinv32 = gmx_mm_invsqrt_pd(rsq32);
293 rinv33 = gmx_mm_invsqrt_pd(rsq33);
295 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
296 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
297 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
298 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
299 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
300 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
301 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
302 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
303 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
304 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
306 fjx0 = _mm_setzero_pd();
307 fjy0 = _mm_setzero_pd();
308 fjz0 = _mm_setzero_pd();
309 fjx1 = _mm_setzero_pd();
310 fjy1 = _mm_setzero_pd();
311 fjz1 = _mm_setzero_pd();
312 fjx2 = _mm_setzero_pd();
313 fjy2 = _mm_setzero_pd();
314 fjz2 = _mm_setzero_pd();
315 fjx3 = _mm_setzero_pd();
316 fjy3 = _mm_setzero_pd();
317 fjz3 = _mm_setzero_pd();
319 /**************************
320 * CALCULATE INTERACTIONS *
321 **************************/
323 if (gmx_mm_any_lt(rsq00,rcutoff2))
326 r00 = _mm_mul_pd(rsq00,rinv00);
328 /* LENNARD-JONES DISPERSION/REPULSION */
330 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
331 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
332 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
333 vvdw = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
334 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
336 d = _mm_sub_pd(r00,rswitch);
337 d = _mm_max_pd(d,_mm_setzero_pd());
338 d2 = _mm_mul_pd(d,d);
339 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
341 dsw = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
343 /* Evaluate switch function */
344 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
345 fvdw = _mm_msub_pd( fvdw,sw , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
346 vvdw = _mm_mul_pd(vvdw,sw);
347 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
349 /* Update potential sum for this i atom from the interaction with this j atom. */
350 vvdw = _mm_and_pd(vvdw,cutoff_mask);
351 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
355 fscal = _mm_and_pd(fscal,cutoff_mask);
357 /* Update vectorial force */
358 fix0 = _mm_macc_pd(dx00,fscal,fix0);
359 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
360 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
362 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
363 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
364 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
368 /**************************
369 * CALCULATE INTERACTIONS *
370 **************************/
372 if (gmx_mm_any_lt(rsq11,rcutoff2))
375 /* REACTION-FIELD ELECTROSTATICS */
376 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_macc_pd(krf,rsq11,rinv11),crf));
377 felec = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
379 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
381 /* Update potential sum for this i atom from the interaction with this j atom. */
382 velec = _mm_and_pd(velec,cutoff_mask);
383 velecsum = _mm_add_pd(velecsum,velec);
387 fscal = _mm_and_pd(fscal,cutoff_mask);
389 /* Update vectorial force */
390 fix1 = _mm_macc_pd(dx11,fscal,fix1);
391 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
392 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
394 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
395 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
396 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
400 /**************************
401 * CALCULATE INTERACTIONS *
402 **************************/
404 if (gmx_mm_any_lt(rsq12,rcutoff2))
407 /* REACTION-FIELD ELECTROSTATICS */
408 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_macc_pd(krf,rsq12,rinv12),crf));
409 felec = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
411 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
413 /* Update potential sum for this i atom from the interaction with this j atom. */
414 velec = _mm_and_pd(velec,cutoff_mask);
415 velecsum = _mm_add_pd(velecsum,velec);
419 fscal = _mm_and_pd(fscal,cutoff_mask);
421 /* Update vectorial force */
422 fix1 = _mm_macc_pd(dx12,fscal,fix1);
423 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
424 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
426 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
427 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
428 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
432 /**************************
433 * CALCULATE INTERACTIONS *
434 **************************/
436 if (gmx_mm_any_lt(rsq13,rcutoff2))
439 /* REACTION-FIELD ELECTROSTATICS */
440 velec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_macc_pd(krf,rsq13,rinv13),crf));
441 felec = _mm_mul_pd(qq13,_mm_msub_pd(rinv13,rinvsq13,krf2));
443 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
445 /* Update potential sum for this i atom from the interaction with this j atom. */
446 velec = _mm_and_pd(velec,cutoff_mask);
447 velecsum = _mm_add_pd(velecsum,velec);
451 fscal = _mm_and_pd(fscal,cutoff_mask);
453 /* Update vectorial force */
454 fix1 = _mm_macc_pd(dx13,fscal,fix1);
455 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
456 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
458 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
459 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
460 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
464 /**************************
465 * CALCULATE INTERACTIONS *
466 **************************/
468 if (gmx_mm_any_lt(rsq21,rcutoff2))
471 /* REACTION-FIELD ELECTROSTATICS */
472 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_macc_pd(krf,rsq21,rinv21),crf));
473 felec = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
475 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
477 /* Update potential sum for this i atom from the interaction with this j atom. */
478 velec = _mm_and_pd(velec,cutoff_mask);
479 velecsum = _mm_add_pd(velecsum,velec);
483 fscal = _mm_and_pd(fscal,cutoff_mask);
485 /* Update vectorial force */
486 fix2 = _mm_macc_pd(dx21,fscal,fix2);
487 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
488 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
490 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
491 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
492 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
496 /**************************
497 * CALCULATE INTERACTIONS *
498 **************************/
500 if (gmx_mm_any_lt(rsq22,rcutoff2))
503 /* REACTION-FIELD ELECTROSTATICS */
504 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_macc_pd(krf,rsq22,rinv22),crf));
505 felec = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
507 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
509 /* Update potential sum for this i atom from the interaction with this j atom. */
510 velec = _mm_and_pd(velec,cutoff_mask);
511 velecsum = _mm_add_pd(velecsum,velec);
515 fscal = _mm_and_pd(fscal,cutoff_mask);
517 /* Update vectorial force */
518 fix2 = _mm_macc_pd(dx22,fscal,fix2);
519 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
520 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
522 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
523 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
524 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
528 /**************************
529 * CALCULATE INTERACTIONS *
530 **************************/
532 if (gmx_mm_any_lt(rsq23,rcutoff2))
535 /* REACTION-FIELD ELECTROSTATICS */
536 velec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_macc_pd(krf,rsq23,rinv23),crf));
537 felec = _mm_mul_pd(qq23,_mm_msub_pd(rinv23,rinvsq23,krf2));
539 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
541 /* Update potential sum for this i atom from the interaction with this j atom. */
542 velec = _mm_and_pd(velec,cutoff_mask);
543 velecsum = _mm_add_pd(velecsum,velec);
547 fscal = _mm_and_pd(fscal,cutoff_mask);
549 /* Update vectorial force */
550 fix2 = _mm_macc_pd(dx23,fscal,fix2);
551 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
552 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
554 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
555 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
556 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
560 /**************************
561 * CALCULATE INTERACTIONS *
562 **************************/
564 if (gmx_mm_any_lt(rsq31,rcutoff2))
567 /* REACTION-FIELD ELECTROSTATICS */
568 velec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_macc_pd(krf,rsq31,rinv31),crf));
569 felec = _mm_mul_pd(qq31,_mm_msub_pd(rinv31,rinvsq31,krf2));
571 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
573 /* Update potential sum for this i atom from the interaction with this j atom. */
574 velec = _mm_and_pd(velec,cutoff_mask);
575 velecsum = _mm_add_pd(velecsum,velec);
579 fscal = _mm_and_pd(fscal,cutoff_mask);
581 /* Update vectorial force */
582 fix3 = _mm_macc_pd(dx31,fscal,fix3);
583 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
584 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
586 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
587 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
588 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
592 /**************************
593 * CALCULATE INTERACTIONS *
594 **************************/
596 if (gmx_mm_any_lt(rsq32,rcutoff2))
599 /* REACTION-FIELD ELECTROSTATICS */
600 velec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_macc_pd(krf,rsq32,rinv32),crf));
601 felec = _mm_mul_pd(qq32,_mm_msub_pd(rinv32,rinvsq32,krf2));
603 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
605 /* Update potential sum for this i atom from the interaction with this j atom. */
606 velec = _mm_and_pd(velec,cutoff_mask);
607 velecsum = _mm_add_pd(velecsum,velec);
611 fscal = _mm_and_pd(fscal,cutoff_mask);
613 /* Update vectorial force */
614 fix3 = _mm_macc_pd(dx32,fscal,fix3);
615 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
616 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
618 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
619 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
620 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
624 /**************************
625 * CALCULATE INTERACTIONS *
626 **************************/
628 if (gmx_mm_any_lt(rsq33,rcutoff2))
631 /* REACTION-FIELD ELECTROSTATICS */
632 velec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_macc_pd(krf,rsq33,rinv33),crf));
633 felec = _mm_mul_pd(qq33,_mm_msub_pd(rinv33,rinvsq33,krf2));
635 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
637 /* Update potential sum for this i atom from the interaction with this j atom. */
638 velec = _mm_and_pd(velec,cutoff_mask);
639 velecsum = _mm_add_pd(velecsum,velec);
643 fscal = _mm_and_pd(fscal,cutoff_mask);
645 /* Update vectorial force */
646 fix3 = _mm_macc_pd(dx33,fscal,fix3);
647 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
648 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
650 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
651 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
652 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
656 gmx_mm_decrement_4rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
658 /* Inner loop uses 416 flops */
665 j_coord_offsetA = DIM*jnrA;
667 /* load j atom coordinates */
668 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
669 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
670 &jy2,&jz2,&jx3,&jy3,&jz3);
672 /* Calculate displacement vector */
673 dx00 = _mm_sub_pd(ix0,jx0);
674 dy00 = _mm_sub_pd(iy0,jy0);
675 dz00 = _mm_sub_pd(iz0,jz0);
676 dx11 = _mm_sub_pd(ix1,jx1);
677 dy11 = _mm_sub_pd(iy1,jy1);
678 dz11 = _mm_sub_pd(iz1,jz1);
679 dx12 = _mm_sub_pd(ix1,jx2);
680 dy12 = _mm_sub_pd(iy1,jy2);
681 dz12 = _mm_sub_pd(iz1,jz2);
682 dx13 = _mm_sub_pd(ix1,jx3);
683 dy13 = _mm_sub_pd(iy1,jy3);
684 dz13 = _mm_sub_pd(iz1,jz3);
685 dx21 = _mm_sub_pd(ix2,jx1);
686 dy21 = _mm_sub_pd(iy2,jy1);
687 dz21 = _mm_sub_pd(iz2,jz1);
688 dx22 = _mm_sub_pd(ix2,jx2);
689 dy22 = _mm_sub_pd(iy2,jy2);
690 dz22 = _mm_sub_pd(iz2,jz2);
691 dx23 = _mm_sub_pd(ix2,jx3);
692 dy23 = _mm_sub_pd(iy2,jy3);
693 dz23 = _mm_sub_pd(iz2,jz3);
694 dx31 = _mm_sub_pd(ix3,jx1);
695 dy31 = _mm_sub_pd(iy3,jy1);
696 dz31 = _mm_sub_pd(iz3,jz1);
697 dx32 = _mm_sub_pd(ix3,jx2);
698 dy32 = _mm_sub_pd(iy3,jy2);
699 dz32 = _mm_sub_pd(iz3,jz2);
700 dx33 = _mm_sub_pd(ix3,jx3);
701 dy33 = _mm_sub_pd(iy3,jy3);
702 dz33 = _mm_sub_pd(iz3,jz3);
704 /* Calculate squared distance and things based on it */
705 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
706 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
707 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
708 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
709 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
710 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
711 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
712 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
713 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
714 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
716 rinv00 = gmx_mm_invsqrt_pd(rsq00);
717 rinv11 = gmx_mm_invsqrt_pd(rsq11);
718 rinv12 = gmx_mm_invsqrt_pd(rsq12);
719 rinv13 = gmx_mm_invsqrt_pd(rsq13);
720 rinv21 = gmx_mm_invsqrt_pd(rsq21);
721 rinv22 = gmx_mm_invsqrt_pd(rsq22);
722 rinv23 = gmx_mm_invsqrt_pd(rsq23);
723 rinv31 = gmx_mm_invsqrt_pd(rsq31);
724 rinv32 = gmx_mm_invsqrt_pd(rsq32);
725 rinv33 = gmx_mm_invsqrt_pd(rsq33);
727 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
728 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
729 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
730 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
731 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
732 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
733 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
734 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
735 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
736 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
738 fjx0 = _mm_setzero_pd();
739 fjy0 = _mm_setzero_pd();
740 fjz0 = _mm_setzero_pd();
741 fjx1 = _mm_setzero_pd();
742 fjy1 = _mm_setzero_pd();
743 fjz1 = _mm_setzero_pd();
744 fjx2 = _mm_setzero_pd();
745 fjy2 = _mm_setzero_pd();
746 fjz2 = _mm_setzero_pd();
747 fjx3 = _mm_setzero_pd();
748 fjy3 = _mm_setzero_pd();
749 fjz3 = _mm_setzero_pd();
751 /**************************
752 * CALCULATE INTERACTIONS *
753 **************************/
755 if (gmx_mm_any_lt(rsq00,rcutoff2))
758 r00 = _mm_mul_pd(rsq00,rinv00);
760 /* LENNARD-JONES DISPERSION/REPULSION */
762 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
763 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
764 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
765 vvdw = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
766 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
768 d = _mm_sub_pd(r00,rswitch);
769 d = _mm_max_pd(d,_mm_setzero_pd());
770 d2 = _mm_mul_pd(d,d);
771 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
773 dsw = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
775 /* Evaluate switch function */
776 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
777 fvdw = _mm_msub_pd( fvdw,sw , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
778 vvdw = _mm_mul_pd(vvdw,sw);
779 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
781 /* Update potential sum for this i atom from the interaction with this j atom. */
782 vvdw = _mm_and_pd(vvdw,cutoff_mask);
783 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
784 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
788 fscal = _mm_and_pd(fscal,cutoff_mask);
790 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
792 /* Update vectorial force */
793 fix0 = _mm_macc_pd(dx00,fscal,fix0);
794 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
795 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
797 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
798 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
799 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
803 /**************************
804 * CALCULATE INTERACTIONS *
805 **************************/
807 if (gmx_mm_any_lt(rsq11,rcutoff2))
810 /* REACTION-FIELD ELECTROSTATICS */
811 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_macc_pd(krf,rsq11,rinv11),crf));
812 felec = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
814 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
816 /* Update potential sum for this i atom from the interaction with this j atom. */
817 velec = _mm_and_pd(velec,cutoff_mask);
818 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
819 velecsum = _mm_add_pd(velecsum,velec);
823 fscal = _mm_and_pd(fscal,cutoff_mask);
825 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
827 /* Update vectorial force */
828 fix1 = _mm_macc_pd(dx11,fscal,fix1);
829 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
830 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
832 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
833 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
834 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
838 /**************************
839 * CALCULATE INTERACTIONS *
840 **************************/
842 if (gmx_mm_any_lt(rsq12,rcutoff2))
845 /* REACTION-FIELD ELECTROSTATICS */
846 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_macc_pd(krf,rsq12,rinv12),crf));
847 felec = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
849 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
851 /* Update potential sum for this i atom from the interaction with this j atom. */
852 velec = _mm_and_pd(velec,cutoff_mask);
853 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
854 velecsum = _mm_add_pd(velecsum,velec);
858 fscal = _mm_and_pd(fscal,cutoff_mask);
860 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
862 /* Update vectorial force */
863 fix1 = _mm_macc_pd(dx12,fscal,fix1);
864 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
865 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
867 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
868 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
869 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
873 /**************************
874 * CALCULATE INTERACTIONS *
875 **************************/
877 if (gmx_mm_any_lt(rsq13,rcutoff2))
880 /* REACTION-FIELD ELECTROSTATICS */
881 velec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_macc_pd(krf,rsq13,rinv13),crf));
882 felec = _mm_mul_pd(qq13,_mm_msub_pd(rinv13,rinvsq13,krf2));
884 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
886 /* Update potential sum for this i atom from the interaction with this j atom. */
887 velec = _mm_and_pd(velec,cutoff_mask);
888 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
889 velecsum = _mm_add_pd(velecsum,velec);
893 fscal = _mm_and_pd(fscal,cutoff_mask);
895 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
897 /* Update vectorial force */
898 fix1 = _mm_macc_pd(dx13,fscal,fix1);
899 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
900 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
902 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
903 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
904 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
908 /**************************
909 * CALCULATE INTERACTIONS *
910 **************************/
912 if (gmx_mm_any_lt(rsq21,rcutoff2))
915 /* REACTION-FIELD ELECTROSTATICS */
916 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_macc_pd(krf,rsq21,rinv21),crf));
917 felec = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
919 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
921 /* Update potential sum for this i atom from the interaction with this j atom. */
922 velec = _mm_and_pd(velec,cutoff_mask);
923 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
924 velecsum = _mm_add_pd(velecsum,velec);
928 fscal = _mm_and_pd(fscal,cutoff_mask);
930 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
932 /* Update vectorial force */
933 fix2 = _mm_macc_pd(dx21,fscal,fix2);
934 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
935 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
937 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
938 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
939 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
943 /**************************
944 * CALCULATE INTERACTIONS *
945 **************************/
947 if (gmx_mm_any_lt(rsq22,rcutoff2))
950 /* REACTION-FIELD ELECTROSTATICS */
951 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_macc_pd(krf,rsq22,rinv22),crf));
952 felec = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
954 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
956 /* Update potential sum for this i atom from the interaction with this j atom. */
957 velec = _mm_and_pd(velec,cutoff_mask);
958 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
959 velecsum = _mm_add_pd(velecsum,velec);
963 fscal = _mm_and_pd(fscal,cutoff_mask);
965 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
967 /* Update vectorial force */
968 fix2 = _mm_macc_pd(dx22,fscal,fix2);
969 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
970 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
972 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
973 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
974 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
978 /**************************
979 * CALCULATE INTERACTIONS *
980 **************************/
982 if (gmx_mm_any_lt(rsq23,rcutoff2))
985 /* REACTION-FIELD ELECTROSTATICS */
986 velec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_macc_pd(krf,rsq23,rinv23),crf));
987 felec = _mm_mul_pd(qq23,_mm_msub_pd(rinv23,rinvsq23,krf2));
989 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
991 /* Update potential sum for this i atom from the interaction with this j atom. */
992 velec = _mm_and_pd(velec,cutoff_mask);
993 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
994 velecsum = _mm_add_pd(velecsum,velec);
998 fscal = _mm_and_pd(fscal,cutoff_mask);
1000 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1002 /* Update vectorial force */
1003 fix2 = _mm_macc_pd(dx23,fscal,fix2);
1004 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
1005 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
1007 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
1008 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
1009 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
1013 /**************************
1014 * CALCULATE INTERACTIONS *
1015 **************************/
1017 if (gmx_mm_any_lt(rsq31,rcutoff2))
1020 /* REACTION-FIELD ELECTROSTATICS */
1021 velec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_macc_pd(krf,rsq31,rinv31),crf));
1022 felec = _mm_mul_pd(qq31,_mm_msub_pd(rinv31,rinvsq31,krf2));
1024 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
1026 /* Update potential sum for this i atom from the interaction with this j atom. */
1027 velec = _mm_and_pd(velec,cutoff_mask);
1028 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1029 velecsum = _mm_add_pd(velecsum,velec);
1033 fscal = _mm_and_pd(fscal,cutoff_mask);
1035 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1037 /* Update vectorial force */
1038 fix3 = _mm_macc_pd(dx31,fscal,fix3);
1039 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
1040 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
1042 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
1043 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
1044 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
1048 /**************************
1049 * CALCULATE INTERACTIONS *
1050 **************************/
1052 if (gmx_mm_any_lt(rsq32,rcutoff2))
1055 /* REACTION-FIELD ELECTROSTATICS */
1056 velec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_macc_pd(krf,rsq32,rinv32),crf));
1057 felec = _mm_mul_pd(qq32,_mm_msub_pd(rinv32,rinvsq32,krf2));
1059 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
1061 /* Update potential sum for this i atom from the interaction with this j atom. */
1062 velec = _mm_and_pd(velec,cutoff_mask);
1063 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1064 velecsum = _mm_add_pd(velecsum,velec);
1068 fscal = _mm_and_pd(fscal,cutoff_mask);
1070 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1072 /* Update vectorial force */
1073 fix3 = _mm_macc_pd(dx32,fscal,fix3);
1074 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
1075 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
1077 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
1078 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
1079 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
1083 /**************************
1084 * CALCULATE INTERACTIONS *
1085 **************************/
1087 if (gmx_mm_any_lt(rsq33,rcutoff2))
1090 /* REACTION-FIELD ELECTROSTATICS */
1091 velec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_macc_pd(krf,rsq33,rinv33),crf));
1092 felec = _mm_mul_pd(qq33,_mm_msub_pd(rinv33,rinvsq33,krf2));
1094 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
1096 /* Update potential sum for this i atom from the interaction with this j atom. */
1097 velec = _mm_and_pd(velec,cutoff_mask);
1098 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1099 velecsum = _mm_add_pd(velecsum,velec);
1103 fscal = _mm_and_pd(fscal,cutoff_mask);
1105 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1107 /* Update vectorial force */
1108 fix3 = _mm_macc_pd(dx33,fscal,fix3);
1109 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
1110 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
1112 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
1113 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
1114 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
1118 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1120 /* Inner loop uses 416 flops */
1123 /* End of innermost loop */
1125 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1126 f+i_coord_offset,fshift+i_shift_offset);
1129 /* Update potential energies */
1130 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1131 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1133 /* Increment number of inner iterations */
1134 inneriter += j_index_end - j_index_start;
1136 /* Outer loop uses 26 flops */
1139 /* Increment number of outer iterations */
1142 /* Update outer/inner flops */
1144 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*416);
1147 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSw_GeomW4W4_F_avx_128_fma_double
1148 * Electrostatics interaction: ReactionField
1149 * VdW interaction: LennardJones
1150 * Geometry: Water4-Water4
1151 * Calculate force/pot: Force
1154 nb_kernel_ElecRFCut_VdwLJSw_GeomW4W4_F_avx_128_fma_double
1155 (t_nblist * gmx_restrict nlist,
1156 rvec * gmx_restrict xx,
1157 rvec * gmx_restrict ff,
1158 t_forcerec * gmx_restrict fr,
1159 t_mdatoms * gmx_restrict mdatoms,
1160 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1161 t_nrnb * gmx_restrict nrnb)
1163 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1164 * just 0 for non-waters.
1165 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1166 * jnr indices corresponding to data put in the four positions in the SIMD register.
1168 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1169 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1171 int j_coord_offsetA,j_coord_offsetB;
1172 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1173 real rcutoff_scalar;
1174 real *shiftvec,*fshift,*x,*f;
1175 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1177 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1179 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1181 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1183 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1184 int vdwjidx0A,vdwjidx0B;
1185 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1186 int vdwjidx1A,vdwjidx1B;
1187 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1188 int vdwjidx2A,vdwjidx2B;
1189 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1190 int vdwjidx3A,vdwjidx3B;
1191 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1192 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1193 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1194 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1195 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1196 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1197 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1198 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1199 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1200 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1201 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1202 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
1205 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1208 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
1209 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
1210 __m128d rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
1211 real rswitch_scalar,d_scalar;
1212 __m128d dummy_mask,cutoff_mask;
1213 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1214 __m128d one = _mm_set1_pd(1.0);
1215 __m128d two = _mm_set1_pd(2.0);
1221 jindex = nlist->jindex;
1223 shiftidx = nlist->shift;
1225 shiftvec = fr->shift_vec[0];
1226 fshift = fr->fshift[0];
1227 facel = _mm_set1_pd(fr->epsfac);
1228 charge = mdatoms->chargeA;
1229 krf = _mm_set1_pd(fr->ic->k_rf);
1230 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
1231 crf = _mm_set1_pd(fr->ic->c_rf);
1232 nvdwtype = fr->ntype;
1233 vdwparam = fr->nbfp;
1234 vdwtype = mdatoms->typeA;
1236 /* Setup water-specific parameters */
1237 inr = nlist->iinr[0];
1238 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1239 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1240 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
1241 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1243 jq1 = _mm_set1_pd(charge[inr+1]);
1244 jq2 = _mm_set1_pd(charge[inr+2]);
1245 jq3 = _mm_set1_pd(charge[inr+3]);
1246 vdwjidx0A = 2*vdwtype[inr+0];
1247 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1248 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1249 qq11 = _mm_mul_pd(iq1,jq1);
1250 qq12 = _mm_mul_pd(iq1,jq2);
1251 qq13 = _mm_mul_pd(iq1,jq3);
1252 qq21 = _mm_mul_pd(iq2,jq1);
1253 qq22 = _mm_mul_pd(iq2,jq2);
1254 qq23 = _mm_mul_pd(iq2,jq3);
1255 qq31 = _mm_mul_pd(iq3,jq1);
1256 qq32 = _mm_mul_pd(iq3,jq2);
1257 qq33 = _mm_mul_pd(iq3,jq3);
1259 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1260 rcutoff_scalar = fr->rcoulomb;
1261 rcutoff = _mm_set1_pd(rcutoff_scalar);
1262 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
1264 rswitch_scalar = fr->rvdw_switch;
1265 rswitch = _mm_set1_pd(rswitch_scalar);
1266 /* Setup switch parameters */
1267 d_scalar = rcutoff_scalar-rswitch_scalar;
1268 d = _mm_set1_pd(d_scalar);
1269 swV3 = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
1270 swV4 = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
1271 swV5 = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
1272 swF2 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
1273 swF3 = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
1274 swF4 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
1276 /* Avoid stupid compiler warnings */
1278 j_coord_offsetA = 0;
1279 j_coord_offsetB = 0;
1284 /* Start outer loop over neighborlists */
1285 for(iidx=0; iidx<nri; iidx++)
1287 /* Load shift vector for this list */
1288 i_shift_offset = DIM*shiftidx[iidx];
1290 /* Load limits for loop over neighbors */
1291 j_index_start = jindex[iidx];
1292 j_index_end = jindex[iidx+1];
1294 /* Get outer coordinate index */
1296 i_coord_offset = DIM*inr;
1298 /* Load i particle coords and add shift vector */
1299 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1300 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1302 fix0 = _mm_setzero_pd();
1303 fiy0 = _mm_setzero_pd();
1304 fiz0 = _mm_setzero_pd();
1305 fix1 = _mm_setzero_pd();
1306 fiy1 = _mm_setzero_pd();
1307 fiz1 = _mm_setzero_pd();
1308 fix2 = _mm_setzero_pd();
1309 fiy2 = _mm_setzero_pd();
1310 fiz2 = _mm_setzero_pd();
1311 fix3 = _mm_setzero_pd();
1312 fiy3 = _mm_setzero_pd();
1313 fiz3 = _mm_setzero_pd();
1315 /* Start inner kernel loop */
1316 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1319 /* Get j neighbor index, and coordinate index */
1321 jnrB = jjnr[jidx+1];
1322 j_coord_offsetA = DIM*jnrA;
1323 j_coord_offsetB = DIM*jnrB;
1325 /* load j atom coordinates */
1326 gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1327 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1328 &jy2,&jz2,&jx3,&jy3,&jz3);
1330 /* Calculate displacement vector */
1331 dx00 = _mm_sub_pd(ix0,jx0);
1332 dy00 = _mm_sub_pd(iy0,jy0);
1333 dz00 = _mm_sub_pd(iz0,jz0);
1334 dx11 = _mm_sub_pd(ix1,jx1);
1335 dy11 = _mm_sub_pd(iy1,jy1);
1336 dz11 = _mm_sub_pd(iz1,jz1);
1337 dx12 = _mm_sub_pd(ix1,jx2);
1338 dy12 = _mm_sub_pd(iy1,jy2);
1339 dz12 = _mm_sub_pd(iz1,jz2);
1340 dx13 = _mm_sub_pd(ix1,jx3);
1341 dy13 = _mm_sub_pd(iy1,jy3);
1342 dz13 = _mm_sub_pd(iz1,jz3);
1343 dx21 = _mm_sub_pd(ix2,jx1);
1344 dy21 = _mm_sub_pd(iy2,jy1);
1345 dz21 = _mm_sub_pd(iz2,jz1);
1346 dx22 = _mm_sub_pd(ix2,jx2);
1347 dy22 = _mm_sub_pd(iy2,jy2);
1348 dz22 = _mm_sub_pd(iz2,jz2);
1349 dx23 = _mm_sub_pd(ix2,jx3);
1350 dy23 = _mm_sub_pd(iy2,jy3);
1351 dz23 = _mm_sub_pd(iz2,jz3);
1352 dx31 = _mm_sub_pd(ix3,jx1);
1353 dy31 = _mm_sub_pd(iy3,jy1);
1354 dz31 = _mm_sub_pd(iz3,jz1);
1355 dx32 = _mm_sub_pd(ix3,jx2);
1356 dy32 = _mm_sub_pd(iy3,jy2);
1357 dz32 = _mm_sub_pd(iz3,jz2);
1358 dx33 = _mm_sub_pd(ix3,jx3);
1359 dy33 = _mm_sub_pd(iy3,jy3);
1360 dz33 = _mm_sub_pd(iz3,jz3);
1362 /* Calculate squared distance and things based on it */
1363 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1364 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1365 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1366 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1367 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1368 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1369 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1370 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1371 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1372 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1374 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1375 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1376 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1377 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1378 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1379 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1380 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1381 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1382 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1383 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1385 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1386 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1387 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1388 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1389 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1390 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1391 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1392 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1393 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1394 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1396 fjx0 = _mm_setzero_pd();
1397 fjy0 = _mm_setzero_pd();
1398 fjz0 = _mm_setzero_pd();
1399 fjx1 = _mm_setzero_pd();
1400 fjy1 = _mm_setzero_pd();
1401 fjz1 = _mm_setzero_pd();
1402 fjx2 = _mm_setzero_pd();
1403 fjy2 = _mm_setzero_pd();
1404 fjz2 = _mm_setzero_pd();
1405 fjx3 = _mm_setzero_pd();
1406 fjy3 = _mm_setzero_pd();
1407 fjz3 = _mm_setzero_pd();
1409 /**************************
1410 * CALCULATE INTERACTIONS *
1411 **************************/
1413 if (gmx_mm_any_lt(rsq00,rcutoff2))
1416 r00 = _mm_mul_pd(rsq00,rinv00);
1418 /* LENNARD-JONES DISPERSION/REPULSION */
1420 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1421 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
1422 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
1423 vvdw = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
1424 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
1426 d = _mm_sub_pd(r00,rswitch);
1427 d = _mm_max_pd(d,_mm_setzero_pd());
1428 d2 = _mm_mul_pd(d,d);
1429 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
1431 dsw = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
1433 /* Evaluate switch function */
1434 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1435 fvdw = _mm_msub_pd( fvdw,sw , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
1436 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1440 fscal = _mm_and_pd(fscal,cutoff_mask);
1442 /* Update vectorial force */
1443 fix0 = _mm_macc_pd(dx00,fscal,fix0);
1444 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
1445 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
1447 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
1448 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
1449 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
1453 /**************************
1454 * CALCULATE INTERACTIONS *
1455 **************************/
1457 if (gmx_mm_any_lt(rsq11,rcutoff2))
1460 /* REACTION-FIELD ELECTROSTATICS */
1461 felec = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
1463 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
1467 fscal = _mm_and_pd(fscal,cutoff_mask);
1469 /* Update vectorial force */
1470 fix1 = _mm_macc_pd(dx11,fscal,fix1);
1471 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
1472 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
1474 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
1475 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
1476 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
1480 /**************************
1481 * CALCULATE INTERACTIONS *
1482 **************************/
1484 if (gmx_mm_any_lt(rsq12,rcutoff2))
1487 /* REACTION-FIELD ELECTROSTATICS */
1488 felec = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
1490 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
1494 fscal = _mm_and_pd(fscal,cutoff_mask);
1496 /* Update vectorial force */
1497 fix1 = _mm_macc_pd(dx12,fscal,fix1);
1498 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
1499 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
1501 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
1502 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
1503 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
1507 /**************************
1508 * CALCULATE INTERACTIONS *
1509 **************************/
1511 if (gmx_mm_any_lt(rsq13,rcutoff2))
1514 /* REACTION-FIELD ELECTROSTATICS */
1515 felec = _mm_mul_pd(qq13,_mm_msub_pd(rinv13,rinvsq13,krf2));
1517 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
1521 fscal = _mm_and_pd(fscal,cutoff_mask);
1523 /* Update vectorial force */
1524 fix1 = _mm_macc_pd(dx13,fscal,fix1);
1525 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
1526 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
1528 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
1529 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
1530 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
1534 /**************************
1535 * CALCULATE INTERACTIONS *
1536 **************************/
1538 if (gmx_mm_any_lt(rsq21,rcutoff2))
1541 /* REACTION-FIELD ELECTROSTATICS */
1542 felec = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
1544 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
1548 fscal = _mm_and_pd(fscal,cutoff_mask);
1550 /* Update vectorial force */
1551 fix2 = _mm_macc_pd(dx21,fscal,fix2);
1552 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
1553 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
1555 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
1556 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
1557 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
1561 /**************************
1562 * CALCULATE INTERACTIONS *
1563 **************************/
1565 if (gmx_mm_any_lt(rsq22,rcutoff2))
1568 /* REACTION-FIELD ELECTROSTATICS */
1569 felec = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
1571 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1575 fscal = _mm_and_pd(fscal,cutoff_mask);
1577 /* Update vectorial force */
1578 fix2 = _mm_macc_pd(dx22,fscal,fix2);
1579 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
1580 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
1582 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
1583 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
1584 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
1588 /**************************
1589 * CALCULATE INTERACTIONS *
1590 **************************/
1592 if (gmx_mm_any_lt(rsq23,rcutoff2))
1595 /* REACTION-FIELD ELECTROSTATICS */
1596 felec = _mm_mul_pd(qq23,_mm_msub_pd(rinv23,rinvsq23,krf2));
1598 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
1602 fscal = _mm_and_pd(fscal,cutoff_mask);
1604 /* Update vectorial force */
1605 fix2 = _mm_macc_pd(dx23,fscal,fix2);
1606 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
1607 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
1609 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
1610 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
1611 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
1615 /**************************
1616 * CALCULATE INTERACTIONS *
1617 **************************/
1619 if (gmx_mm_any_lt(rsq31,rcutoff2))
1622 /* REACTION-FIELD ELECTROSTATICS */
1623 felec = _mm_mul_pd(qq31,_mm_msub_pd(rinv31,rinvsq31,krf2));
1625 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
1629 fscal = _mm_and_pd(fscal,cutoff_mask);
1631 /* Update vectorial force */
1632 fix3 = _mm_macc_pd(dx31,fscal,fix3);
1633 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
1634 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
1636 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
1637 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
1638 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
1642 /**************************
1643 * CALCULATE INTERACTIONS *
1644 **************************/
1646 if (gmx_mm_any_lt(rsq32,rcutoff2))
1649 /* REACTION-FIELD ELECTROSTATICS */
1650 felec = _mm_mul_pd(qq32,_mm_msub_pd(rinv32,rinvsq32,krf2));
1652 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
1656 fscal = _mm_and_pd(fscal,cutoff_mask);
1658 /* Update vectorial force */
1659 fix3 = _mm_macc_pd(dx32,fscal,fix3);
1660 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
1661 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
1663 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
1664 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
1665 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
1669 /**************************
1670 * CALCULATE INTERACTIONS *
1671 **************************/
1673 if (gmx_mm_any_lt(rsq33,rcutoff2))
1676 /* REACTION-FIELD ELECTROSTATICS */
1677 felec = _mm_mul_pd(qq33,_mm_msub_pd(rinv33,rinvsq33,krf2));
1679 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
1683 fscal = _mm_and_pd(fscal,cutoff_mask);
1685 /* Update vectorial force */
1686 fix3 = _mm_macc_pd(dx33,fscal,fix3);
1687 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
1688 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
1690 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
1691 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
1692 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
1696 gmx_mm_decrement_4rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1698 /* Inner loop uses 359 flops */
1701 if(jidx<j_index_end)
1705 j_coord_offsetA = DIM*jnrA;
1707 /* load j atom coordinates */
1708 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1709 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1710 &jy2,&jz2,&jx3,&jy3,&jz3);
1712 /* Calculate displacement vector */
1713 dx00 = _mm_sub_pd(ix0,jx0);
1714 dy00 = _mm_sub_pd(iy0,jy0);
1715 dz00 = _mm_sub_pd(iz0,jz0);
1716 dx11 = _mm_sub_pd(ix1,jx1);
1717 dy11 = _mm_sub_pd(iy1,jy1);
1718 dz11 = _mm_sub_pd(iz1,jz1);
1719 dx12 = _mm_sub_pd(ix1,jx2);
1720 dy12 = _mm_sub_pd(iy1,jy2);
1721 dz12 = _mm_sub_pd(iz1,jz2);
1722 dx13 = _mm_sub_pd(ix1,jx3);
1723 dy13 = _mm_sub_pd(iy1,jy3);
1724 dz13 = _mm_sub_pd(iz1,jz3);
1725 dx21 = _mm_sub_pd(ix2,jx1);
1726 dy21 = _mm_sub_pd(iy2,jy1);
1727 dz21 = _mm_sub_pd(iz2,jz1);
1728 dx22 = _mm_sub_pd(ix2,jx2);
1729 dy22 = _mm_sub_pd(iy2,jy2);
1730 dz22 = _mm_sub_pd(iz2,jz2);
1731 dx23 = _mm_sub_pd(ix2,jx3);
1732 dy23 = _mm_sub_pd(iy2,jy3);
1733 dz23 = _mm_sub_pd(iz2,jz3);
1734 dx31 = _mm_sub_pd(ix3,jx1);
1735 dy31 = _mm_sub_pd(iy3,jy1);
1736 dz31 = _mm_sub_pd(iz3,jz1);
1737 dx32 = _mm_sub_pd(ix3,jx2);
1738 dy32 = _mm_sub_pd(iy3,jy2);
1739 dz32 = _mm_sub_pd(iz3,jz2);
1740 dx33 = _mm_sub_pd(ix3,jx3);
1741 dy33 = _mm_sub_pd(iy3,jy3);
1742 dz33 = _mm_sub_pd(iz3,jz3);
1744 /* Calculate squared distance and things based on it */
1745 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1746 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1747 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1748 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1749 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1750 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1751 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1752 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1753 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1754 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1756 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1757 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1758 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1759 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1760 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1761 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1762 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1763 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1764 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1765 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1767 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1768 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1769 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1770 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1771 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1772 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1773 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1774 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1775 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1776 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1778 fjx0 = _mm_setzero_pd();
1779 fjy0 = _mm_setzero_pd();
1780 fjz0 = _mm_setzero_pd();
1781 fjx1 = _mm_setzero_pd();
1782 fjy1 = _mm_setzero_pd();
1783 fjz1 = _mm_setzero_pd();
1784 fjx2 = _mm_setzero_pd();
1785 fjy2 = _mm_setzero_pd();
1786 fjz2 = _mm_setzero_pd();
1787 fjx3 = _mm_setzero_pd();
1788 fjy3 = _mm_setzero_pd();
1789 fjz3 = _mm_setzero_pd();
1791 /**************************
1792 * CALCULATE INTERACTIONS *
1793 **************************/
1795 if (gmx_mm_any_lt(rsq00,rcutoff2))
1798 r00 = _mm_mul_pd(rsq00,rinv00);
1800 /* LENNARD-JONES DISPERSION/REPULSION */
1802 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1803 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
1804 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
1805 vvdw = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
1806 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
1808 d = _mm_sub_pd(r00,rswitch);
1809 d = _mm_max_pd(d,_mm_setzero_pd());
1810 d2 = _mm_mul_pd(d,d);
1811 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
1813 dsw = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
1815 /* Evaluate switch function */
1816 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1817 fvdw = _mm_msub_pd( fvdw,sw , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
1818 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1822 fscal = _mm_and_pd(fscal,cutoff_mask);
1824 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1826 /* Update vectorial force */
1827 fix0 = _mm_macc_pd(dx00,fscal,fix0);
1828 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
1829 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
1831 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
1832 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
1833 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
1837 /**************************
1838 * CALCULATE INTERACTIONS *
1839 **************************/
1841 if (gmx_mm_any_lt(rsq11,rcutoff2))
1844 /* REACTION-FIELD ELECTROSTATICS */
1845 felec = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
1847 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
1851 fscal = _mm_and_pd(fscal,cutoff_mask);
1853 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1855 /* Update vectorial force */
1856 fix1 = _mm_macc_pd(dx11,fscal,fix1);
1857 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
1858 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
1860 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
1861 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
1862 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
1866 /**************************
1867 * CALCULATE INTERACTIONS *
1868 **************************/
1870 if (gmx_mm_any_lt(rsq12,rcutoff2))
1873 /* REACTION-FIELD ELECTROSTATICS */
1874 felec = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
1876 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
1880 fscal = _mm_and_pd(fscal,cutoff_mask);
1882 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1884 /* Update vectorial force */
1885 fix1 = _mm_macc_pd(dx12,fscal,fix1);
1886 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
1887 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
1889 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
1890 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
1891 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
1895 /**************************
1896 * CALCULATE INTERACTIONS *
1897 **************************/
1899 if (gmx_mm_any_lt(rsq13,rcutoff2))
1902 /* REACTION-FIELD ELECTROSTATICS */
1903 felec = _mm_mul_pd(qq13,_mm_msub_pd(rinv13,rinvsq13,krf2));
1905 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
1909 fscal = _mm_and_pd(fscal,cutoff_mask);
1911 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1913 /* Update vectorial force */
1914 fix1 = _mm_macc_pd(dx13,fscal,fix1);
1915 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
1916 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
1918 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
1919 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
1920 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
1924 /**************************
1925 * CALCULATE INTERACTIONS *
1926 **************************/
1928 if (gmx_mm_any_lt(rsq21,rcutoff2))
1931 /* REACTION-FIELD ELECTROSTATICS */
1932 felec = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
1934 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
1938 fscal = _mm_and_pd(fscal,cutoff_mask);
1940 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1942 /* Update vectorial force */
1943 fix2 = _mm_macc_pd(dx21,fscal,fix2);
1944 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
1945 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
1947 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
1948 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
1949 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
1953 /**************************
1954 * CALCULATE INTERACTIONS *
1955 **************************/
1957 if (gmx_mm_any_lt(rsq22,rcutoff2))
1960 /* REACTION-FIELD ELECTROSTATICS */
1961 felec = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
1963 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1967 fscal = _mm_and_pd(fscal,cutoff_mask);
1969 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1971 /* Update vectorial force */
1972 fix2 = _mm_macc_pd(dx22,fscal,fix2);
1973 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
1974 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
1976 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
1977 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
1978 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
1982 /**************************
1983 * CALCULATE INTERACTIONS *
1984 **************************/
1986 if (gmx_mm_any_lt(rsq23,rcutoff2))
1989 /* REACTION-FIELD ELECTROSTATICS */
1990 felec = _mm_mul_pd(qq23,_mm_msub_pd(rinv23,rinvsq23,krf2));
1992 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
1996 fscal = _mm_and_pd(fscal,cutoff_mask);
1998 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2000 /* Update vectorial force */
2001 fix2 = _mm_macc_pd(dx23,fscal,fix2);
2002 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
2003 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
2005 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
2006 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
2007 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
2011 /**************************
2012 * CALCULATE INTERACTIONS *
2013 **************************/
2015 if (gmx_mm_any_lt(rsq31,rcutoff2))
2018 /* REACTION-FIELD ELECTROSTATICS */
2019 felec = _mm_mul_pd(qq31,_mm_msub_pd(rinv31,rinvsq31,krf2));
2021 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
2025 fscal = _mm_and_pd(fscal,cutoff_mask);
2027 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2029 /* Update vectorial force */
2030 fix3 = _mm_macc_pd(dx31,fscal,fix3);
2031 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
2032 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
2034 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
2035 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
2036 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
2040 /**************************
2041 * CALCULATE INTERACTIONS *
2042 **************************/
2044 if (gmx_mm_any_lt(rsq32,rcutoff2))
2047 /* REACTION-FIELD ELECTROSTATICS */
2048 felec = _mm_mul_pd(qq32,_mm_msub_pd(rinv32,rinvsq32,krf2));
2050 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
2054 fscal = _mm_and_pd(fscal,cutoff_mask);
2056 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2058 /* Update vectorial force */
2059 fix3 = _mm_macc_pd(dx32,fscal,fix3);
2060 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
2061 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
2063 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
2064 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
2065 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
2069 /**************************
2070 * CALCULATE INTERACTIONS *
2071 **************************/
2073 if (gmx_mm_any_lt(rsq33,rcutoff2))
2076 /* REACTION-FIELD ELECTROSTATICS */
2077 felec = _mm_mul_pd(qq33,_mm_msub_pd(rinv33,rinvsq33,krf2));
2079 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
2083 fscal = _mm_and_pd(fscal,cutoff_mask);
2085 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2087 /* Update vectorial force */
2088 fix3 = _mm_macc_pd(dx33,fscal,fix3);
2089 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
2090 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
2092 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
2093 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
2094 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
2098 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2100 /* Inner loop uses 359 flops */
2103 /* End of innermost loop */
2105 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2106 f+i_coord_offset,fshift+i_shift_offset);
2108 /* Increment number of inner iterations */
2109 inneriter += j_index_end - j_index_start;
2111 /* Outer loop uses 24 flops */
2114 /* Increment number of outer iterations */
2117 /* Update outer/inner flops */
2119 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*359);