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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 "types/simple.h"
44 #include "gromacs/math/vec.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_GeomW4W4_VF_avx_128_fma_double
52 * Electrostatics interaction: ReactionField
53 * VdW interaction: LennardJones
54 * Geometry: Water4-Water4
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecRFCut_VdwLJSw_GeomW4W4_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;
87 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
88 int vdwjidx0A,vdwjidx0B;
89 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
90 int vdwjidx1A,vdwjidx1B;
91 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
92 int vdwjidx2A,vdwjidx2B;
93 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
94 int vdwjidx3A,vdwjidx3B;
95 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
96 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
97 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
98 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
99 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
100 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
101 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
102 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
103 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
104 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
105 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
106 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
109 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
112 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
113 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
114 __m128d rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
115 real rswitch_scalar,d_scalar;
116 __m128d dummy_mask,cutoff_mask;
117 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
118 __m128d one = _mm_set1_pd(1.0);
119 __m128d two = _mm_set1_pd(2.0);
125 jindex = nlist->jindex;
127 shiftidx = nlist->shift;
129 shiftvec = fr->shift_vec[0];
130 fshift = fr->fshift[0];
131 facel = _mm_set1_pd(fr->epsfac);
132 charge = mdatoms->chargeA;
133 krf = _mm_set1_pd(fr->ic->k_rf);
134 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
135 crf = _mm_set1_pd(fr->ic->c_rf);
136 nvdwtype = fr->ntype;
138 vdwtype = mdatoms->typeA;
140 /* Setup water-specific parameters */
141 inr = nlist->iinr[0];
142 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
143 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
144 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
145 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
147 jq1 = _mm_set1_pd(charge[inr+1]);
148 jq2 = _mm_set1_pd(charge[inr+2]);
149 jq3 = _mm_set1_pd(charge[inr+3]);
150 vdwjidx0A = 2*vdwtype[inr+0];
151 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
152 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
153 qq11 = _mm_mul_pd(iq1,jq1);
154 qq12 = _mm_mul_pd(iq1,jq2);
155 qq13 = _mm_mul_pd(iq1,jq3);
156 qq21 = _mm_mul_pd(iq2,jq1);
157 qq22 = _mm_mul_pd(iq2,jq2);
158 qq23 = _mm_mul_pd(iq2,jq3);
159 qq31 = _mm_mul_pd(iq3,jq1);
160 qq32 = _mm_mul_pd(iq3,jq2);
161 qq33 = _mm_mul_pd(iq3,jq3);
163 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
164 rcutoff_scalar = fr->rcoulomb;
165 rcutoff = _mm_set1_pd(rcutoff_scalar);
166 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
168 rswitch_scalar = fr->rvdw_switch;
169 rswitch = _mm_set1_pd(rswitch_scalar);
170 /* Setup switch parameters */
171 d_scalar = rcutoff_scalar-rswitch_scalar;
172 d = _mm_set1_pd(d_scalar);
173 swV3 = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
174 swV4 = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
175 swV5 = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
176 swF2 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
177 swF3 = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
178 swF4 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
180 /* Avoid stupid compiler warnings */
188 /* Start outer loop over neighborlists */
189 for(iidx=0; iidx<nri; iidx++)
191 /* Load shift vector for this list */
192 i_shift_offset = DIM*shiftidx[iidx];
194 /* Load limits for loop over neighbors */
195 j_index_start = jindex[iidx];
196 j_index_end = jindex[iidx+1];
198 /* Get outer coordinate index */
200 i_coord_offset = DIM*inr;
202 /* Load i particle coords and add shift vector */
203 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
204 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
206 fix0 = _mm_setzero_pd();
207 fiy0 = _mm_setzero_pd();
208 fiz0 = _mm_setzero_pd();
209 fix1 = _mm_setzero_pd();
210 fiy1 = _mm_setzero_pd();
211 fiz1 = _mm_setzero_pd();
212 fix2 = _mm_setzero_pd();
213 fiy2 = _mm_setzero_pd();
214 fiz2 = _mm_setzero_pd();
215 fix3 = _mm_setzero_pd();
216 fiy3 = _mm_setzero_pd();
217 fiz3 = _mm_setzero_pd();
219 /* Reset potential sums */
220 velecsum = _mm_setzero_pd();
221 vvdwsum = _mm_setzero_pd();
223 /* Start inner kernel loop */
224 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
227 /* Get j neighbor index, and coordinate index */
230 j_coord_offsetA = DIM*jnrA;
231 j_coord_offsetB = DIM*jnrB;
233 /* load j atom coordinates */
234 gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
235 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
236 &jy2,&jz2,&jx3,&jy3,&jz3);
238 /* Calculate displacement vector */
239 dx00 = _mm_sub_pd(ix0,jx0);
240 dy00 = _mm_sub_pd(iy0,jy0);
241 dz00 = _mm_sub_pd(iz0,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 dx13 = _mm_sub_pd(ix1,jx3);
249 dy13 = _mm_sub_pd(iy1,jy3);
250 dz13 = _mm_sub_pd(iz1,jz3);
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);
257 dx23 = _mm_sub_pd(ix2,jx3);
258 dy23 = _mm_sub_pd(iy2,jy3);
259 dz23 = _mm_sub_pd(iz2,jz3);
260 dx31 = _mm_sub_pd(ix3,jx1);
261 dy31 = _mm_sub_pd(iy3,jy1);
262 dz31 = _mm_sub_pd(iz3,jz1);
263 dx32 = _mm_sub_pd(ix3,jx2);
264 dy32 = _mm_sub_pd(iy3,jy2);
265 dz32 = _mm_sub_pd(iz3,jz2);
266 dx33 = _mm_sub_pd(ix3,jx3);
267 dy33 = _mm_sub_pd(iy3,jy3);
268 dz33 = _mm_sub_pd(iz3,jz3);
270 /* Calculate squared distance and things based on it */
271 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
272 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
273 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
274 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
275 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
276 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
277 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
278 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
279 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
280 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
282 rinv00 = gmx_mm_invsqrt_pd(rsq00);
283 rinv11 = gmx_mm_invsqrt_pd(rsq11);
284 rinv12 = gmx_mm_invsqrt_pd(rsq12);
285 rinv13 = gmx_mm_invsqrt_pd(rsq13);
286 rinv21 = gmx_mm_invsqrt_pd(rsq21);
287 rinv22 = gmx_mm_invsqrt_pd(rsq22);
288 rinv23 = gmx_mm_invsqrt_pd(rsq23);
289 rinv31 = gmx_mm_invsqrt_pd(rsq31);
290 rinv32 = gmx_mm_invsqrt_pd(rsq32);
291 rinv33 = gmx_mm_invsqrt_pd(rsq33);
293 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
294 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
295 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
296 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
297 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
298 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
299 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
300 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
301 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
302 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
304 fjx0 = _mm_setzero_pd();
305 fjy0 = _mm_setzero_pd();
306 fjz0 = _mm_setzero_pd();
307 fjx1 = _mm_setzero_pd();
308 fjy1 = _mm_setzero_pd();
309 fjz1 = _mm_setzero_pd();
310 fjx2 = _mm_setzero_pd();
311 fjy2 = _mm_setzero_pd();
312 fjz2 = _mm_setzero_pd();
313 fjx3 = _mm_setzero_pd();
314 fjy3 = _mm_setzero_pd();
315 fjz3 = _mm_setzero_pd();
317 /**************************
318 * CALCULATE INTERACTIONS *
319 **************************/
321 if (gmx_mm_any_lt(rsq00,rcutoff2))
324 r00 = _mm_mul_pd(rsq00,rinv00);
326 /* LENNARD-JONES DISPERSION/REPULSION */
328 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
329 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
330 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
331 vvdw = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
332 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
334 d = _mm_sub_pd(r00,rswitch);
335 d = _mm_max_pd(d,_mm_setzero_pd());
336 d2 = _mm_mul_pd(d,d);
337 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
339 dsw = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
341 /* Evaluate switch function */
342 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
343 fvdw = _mm_msub_pd( fvdw,sw , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
344 vvdw = _mm_mul_pd(vvdw,sw);
345 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
347 /* Update potential sum for this i atom from the interaction with this j atom. */
348 vvdw = _mm_and_pd(vvdw,cutoff_mask);
349 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
353 fscal = _mm_and_pd(fscal,cutoff_mask);
355 /* Update vectorial force */
356 fix0 = _mm_macc_pd(dx00,fscal,fix0);
357 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
358 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
360 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
361 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
362 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
366 /**************************
367 * CALCULATE INTERACTIONS *
368 **************************/
370 if (gmx_mm_any_lt(rsq11,rcutoff2))
373 /* REACTION-FIELD ELECTROSTATICS */
374 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_macc_pd(krf,rsq11,rinv11),crf));
375 felec = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
377 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
379 /* Update potential sum for this i atom from the interaction with this j atom. */
380 velec = _mm_and_pd(velec,cutoff_mask);
381 velecsum = _mm_add_pd(velecsum,velec);
385 fscal = _mm_and_pd(fscal,cutoff_mask);
387 /* Update vectorial force */
388 fix1 = _mm_macc_pd(dx11,fscal,fix1);
389 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
390 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
392 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
393 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
394 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
398 /**************************
399 * CALCULATE INTERACTIONS *
400 **************************/
402 if (gmx_mm_any_lt(rsq12,rcutoff2))
405 /* REACTION-FIELD ELECTROSTATICS */
406 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_macc_pd(krf,rsq12,rinv12),crf));
407 felec = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
409 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
411 /* Update potential sum for this i atom from the interaction with this j atom. */
412 velec = _mm_and_pd(velec,cutoff_mask);
413 velecsum = _mm_add_pd(velecsum,velec);
417 fscal = _mm_and_pd(fscal,cutoff_mask);
419 /* Update vectorial force */
420 fix1 = _mm_macc_pd(dx12,fscal,fix1);
421 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
422 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
424 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
425 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
426 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
430 /**************************
431 * CALCULATE INTERACTIONS *
432 **************************/
434 if (gmx_mm_any_lt(rsq13,rcutoff2))
437 /* REACTION-FIELD ELECTROSTATICS */
438 velec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_macc_pd(krf,rsq13,rinv13),crf));
439 felec = _mm_mul_pd(qq13,_mm_msub_pd(rinv13,rinvsq13,krf2));
441 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
443 /* Update potential sum for this i atom from the interaction with this j atom. */
444 velec = _mm_and_pd(velec,cutoff_mask);
445 velecsum = _mm_add_pd(velecsum,velec);
449 fscal = _mm_and_pd(fscal,cutoff_mask);
451 /* Update vectorial force */
452 fix1 = _mm_macc_pd(dx13,fscal,fix1);
453 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
454 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
456 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
457 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
458 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
462 /**************************
463 * CALCULATE INTERACTIONS *
464 **************************/
466 if (gmx_mm_any_lt(rsq21,rcutoff2))
469 /* REACTION-FIELD ELECTROSTATICS */
470 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_macc_pd(krf,rsq21,rinv21),crf));
471 felec = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
473 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
475 /* Update potential sum for this i atom from the interaction with this j atom. */
476 velec = _mm_and_pd(velec,cutoff_mask);
477 velecsum = _mm_add_pd(velecsum,velec);
481 fscal = _mm_and_pd(fscal,cutoff_mask);
483 /* Update vectorial force */
484 fix2 = _mm_macc_pd(dx21,fscal,fix2);
485 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
486 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
488 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
489 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
490 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
494 /**************************
495 * CALCULATE INTERACTIONS *
496 **************************/
498 if (gmx_mm_any_lt(rsq22,rcutoff2))
501 /* REACTION-FIELD ELECTROSTATICS */
502 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_macc_pd(krf,rsq22,rinv22),crf));
503 felec = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
505 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
507 /* Update potential sum for this i atom from the interaction with this j atom. */
508 velec = _mm_and_pd(velec,cutoff_mask);
509 velecsum = _mm_add_pd(velecsum,velec);
513 fscal = _mm_and_pd(fscal,cutoff_mask);
515 /* Update vectorial force */
516 fix2 = _mm_macc_pd(dx22,fscal,fix2);
517 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
518 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
520 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
521 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
522 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
526 /**************************
527 * CALCULATE INTERACTIONS *
528 **************************/
530 if (gmx_mm_any_lt(rsq23,rcutoff2))
533 /* REACTION-FIELD ELECTROSTATICS */
534 velec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_macc_pd(krf,rsq23,rinv23),crf));
535 felec = _mm_mul_pd(qq23,_mm_msub_pd(rinv23,rinvsq23,krf2));
537 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
539 /* Update potential sum for this i atom from the interaction with this j atom. */
540 velec = _mm_and_pd(velec,cutoff_mask);
541 velecsum = _mm_add_pd(velecsum,velec);
545 fscal = _mm_and_pd(fscal,cutoff_mask);
547 /* Update vectorial force */
548 fix2 = _mm_macc_pd(dx23,fscal,fix2);
549 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
550 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
552 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
553 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
554 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
558 /**************************
559 * CALCULATE INTERACTIONS *
560 **************************/
562 if (gmx_mm_any_lt(rsq31,rcutoff2))
565 /* REACTION-FIELD ELECTROSTATICS */
566 velec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_macc_pd(krf,rsq31,rinv31),crf));
567 felec = _mm_mul_pd(qq31,_mm_msub_pd(rinv31,rinvsq31,krf2));
569 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
571 /* Update potential sum for this i atom from the interaction with this j atom. */
572 velec = _mm_and_pd(velec,cutoff_mask);
573 velecsum = _mm_add_pd(velecsum,velec);
577 fscal = _mm_and_pd(fscal,cutoff_mask);
579 /* Update vectorial force */
580 fix3 = _mm_macc_pd(dx31,fscal,fix3);
581 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
582 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
584 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
585 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
586 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
590 /**************************
591 * CALCULATE INTERACTIONS *
592 **************************/
594 if (gmx_mm_any_lt(rsq32,rcutoff2))
597 /* REACTION-FIELD ELECTROSTATICS */
598 velec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_macc_pd(krf,rsq32,rinv32),crf));
599 felec = _mm_mul_pd(qq32,_mm_msub_pd(rinv32,rinvsq32,krf2));
601 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
603 /* Update potential sum for this i atom from the interaction with this j atom. */
604 velec = _mm_and_pd(velec,cutoff_mask);
605 velecsum = _mm_add_pd(velecsum,velec);
609 fscal = _mm_and_pd(fscal,cutoff_mask);
611 /* Update vectorial force */
612 fix3 = _mm_macc_pd(dx32,fscal,fix3);
613 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
614 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
616 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
617 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
618 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
622 /**************************
623 * CALCULATE INTERACTIONS *
624 **************************/
626 if (gmx_mm_any_lt(rsq33,rcutoff2))
629 /* REACTION-FIELD ELECTROSTATICS */
630 velec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_macc_pd(krf,rsq33,rinv33),crf));
631 felec = _mm_mul_pd(qq33,_mm_msub_pd(rinv33,rinvsq33,krf2));
633 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
635 /* Update potential sum for this i atom from the interaction with this j atom. */
636 velec = _mm_and_pd(velec,cutoff_mask);
637 velecsum = _mm_add_pd(velecsum,velec);
641 fscal = _mm_and_pd(fscal,cutoff_mask);
643 /* Update vectorial force */
644 fix3 = _mm_macc_pd(dx33,fscal,fix3);
645 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
646 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
648 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
649 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
650 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
654 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);
656 /* Inner loop uses 416 flops */
663 j_coord_offsetA = DIM*jnrA;
665 /* load j atom coordinates */
666 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
667 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
668 &jy2,&jz2,&jx3,&jy3,&jz3);
670 /* Calculate displacement vector */
671 dx00 = _mm_sub_pd(ix0,jx0);
672 dy00 = _mm_sub_pd(iy0,jy0);
673 dz00 = _mm_sub_pd(iz0,jz0);
674 dx11 = _mm_sub_pd(ix1,jx1);
675 dy11 = _mm_sub_pd(iy1,jy1);
676 dz11 = _mm_sub_pd(iz1,jz1);
677 dx12 = _mm_sub_pd(ix1,jx2);
678 dy12 = _mm_sub_pd(iy1,jy2);
679 dz12 = _mm_sub_pd(iz1,jz2);
680 dx13 = _mm_sub_pd(ix1,jx3);
681 dy13 = _mm_sub_pd(iy1,jy3);
682 dz13 = _mm_sub_pd(iz1,jz3);
683 dx21 = _mm_sub_pd(ix2,jx1);
684 dy21 = _mm_sub_pd(iy2,jy1);
685 dz21 = _mm_sub_pd(iz2,jz1);
686 dx22 = _mm_sub_pd(ix2,jx2);
687 dy22 = _mm_sub_pd(iy2,jy2);
688 dz22 = _mm_sub_pd(iz2,jz2);
689 dx23 = _mm_sub_pd(ix2,jx3);
690 dy23 = _mm_sub_pd(iy2,jy3);
691 dz23 = _mm_sub_pd(iz2,jz3);
692 dx31 = _mm_sub_pd(ix3,jx1);
693 dy31 = _mm_sub_pd(iy3,jy1);
694 dz31 = _mm_sub_pd(iz3,jz1);
695 dx32 = _mm_sub_pd(ix3,jx2);
696 dy32 = _mm_sub_pd(iy3,jy2);
697 dz32 = _mm_sub_pd(iz3,jz2);
698 dx33 = _mm_sub_pd(ix3,jx3);
699 dy33 = _mm_sub_pd(iy3,jy3);
700 dz33 = _mm_sub_pd(iz3,jz3);
702 /* Calculate squared distance and things based on it */
703 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
704 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
705 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
706 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
707 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
708 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
709 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
710 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
711 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
712 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
714 rinv00 = gmx_mm_invsqrt_pd(rsq00);
715 rinv11 = gmx_mm_invsqrt_pd(rsq11);
716 rinv12 = gmx_mm_invsqrt_pd(rsq12);
717 rinv13 = gmx_mm_invsqrt_pd(rsq13);
718 rinv21 = gmx_mm_invsqrt_pd(rsq21);
719 rinv22 = gmx_mm_invsqrt_pd(rsq22);
720 rinv23 = gmx_mm_invsqrt_pd(rsq23);
721 rinv31 = gmx_mm_invsqrt_pd(rsq31);
722 rinv32 = gmx_mm_invsqrt_pd(rsq32);
723 rinv33 = gmx_mm_invsqrt_pd(rsq33);
725 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
726 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
727 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
728 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
729 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
730 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
731 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
732 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
733 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
734 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
736 fjx0 = _mm_setzero_pd();
737 fjy0 = _mm_setzero_pd();
738 fjz0 = _mm_setzero_pd();
739 fjx1 = _mm_setzero_pd();
740 fjy1 = _mm_setzero_pd();
741 fjz1 = _mm_setzero_pd();
742 fjx2 = _mm_setzero_pd();
743 fjy2 = _mm_setzero_pd();
744 fjz2 = _mm_setzero_pd();
745 fjx3 = _mm_setzero_pd();
746 fjy3 = _mm_setzero_pd();
747 fjz3 = _mm_setzero_pd();
749 /**************************
750 * CALCULATE INTERACTIONS *
751 **************************/
753 if (gmx_mm_any_lt(rsq00,rcutoff2))
756 r00 = _mm_mul_pd(rsq00,rinv00);
758 /* LENNARD-JONES DISPERSION/REPULSION */
760 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
761 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
762 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
763 vvdw = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
764 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
766 d = _mm_sub_pd(r00,rswitch);
767 d = _mm_max_pd(d,_mm_setzero_pd());
768 d2 = _mm_mul_pd(d,d);
769 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
771 dsw = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
773 /* Evaluate switch function */
774 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
775 fvdw = _mm_msub_pd( fvdw,sw , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
776 vvdw = _mm_mul_pd(vvdw,sw);
777 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
779 /* Update potential sum for this i atom from the interaction with this j atom. */
780 vvdw = _mm_and_pd(vvdw,cutoff_mask);
781 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
782 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
786 fscal = _mm_and_pd(fscal,cutoff_mask);
788 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
790 /* Update vectorial force */
791 fix0 = _mm_macc_pd(dx00,fscal,fix0);
792 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
793 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
795 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
796 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
797 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
801 /**************************
802 * CALCULATE INTERACTIONS *
803 **************************/
805 if (gmx_mm_any_lt(rsq11,rcutoff2))
808 /* REACTION-FIELD ELECTROSTATICS */
809 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_macc_pd(krf,rsq11,rinv11),crf));
810 felec = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
812 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
814 /* Update potential sum for this i atom from the interaction with this j atom. */
815 velec = _mm_and_pd(velec,cutoff_mask);
816 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
817 velecsum = _mm_add_pd(velecsum,velec);
821 fscal = _mm_and_pd(fscal,cutoff_mask);
823 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
825 /* Update vectorial force */
826 fix1 = _mm_macc_pd(dx11,fscal,fix1);
827 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
828 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
830 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
831 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
832 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
836 /**************************
837 * CALCULATE INTERACTIONS *
838 **************************/
840 if (gmx_mm_any_lt(rsq12,rcutoff2))
843 /* REACTION-FIELD ELECTROSTATICS */
844 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_macc_pd(krf,rsq12,rinv12),crf));
845 felec = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
847 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
849 /* Update potential sum for this i atom from the interaction with this j atom. */
850 velec = _mm_and_pd(velec,cutoff_mask);
851 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
852 velecsum = _mm_add_pd(velecsum,velec);
856 fscal = _mm_and_pd(fscal,cutoff_mask);
858 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
860 /* Update vectorial force */
861 fix1 = _mm_macc_pd(dx12,fscal,fix1);
862 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
863 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
865 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
866 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
867 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
871 /**************************
872 * CALCULATE INTERACTIONS *
873 **************************/
875 if (gmx_mm_any_lt(rsq13,rcutoff2))
878 /* REACTION-FIELD ELECTROSTATICS */
879 velec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_macc_pd(krf,rsq13,rinv13),crf));
880 felec = _mm_mul_pd(qq13,_mm_msub_pd(rinv13,rinvsq13,krf2));
882 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
884 /* Update potential sum for this i atom from the interaction with this j atom. */
885 velec = _mm_and_pd(velec,cutoff_mask);
886 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
887 velecsum = _mm_add_pd(velecsum,velec);
891 fscal = _mm_and_pd(fscal,cutoff_mask);
893 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
895 /* Update vectorial force */
896 fix1 = _mm_macc_pd(dx13,fscal,fix1);
897 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
898 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
900 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
901 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
902 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
906 /**************************
907 * CALCULATE INTERACTIONS *
908 **************************/
910 if (gmx_mm_any_lt(rsq21,rcutoff2))
913 /* REACTION-FIELD ELECTROSTATICS */
914 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_macc_pd(krf,rsq21,rinv21),crf));
915 felec = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
917 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
919 /* Update potential sum for this i atom from the interaction with this j atom. */
920 velec = _mm_and_pd(velec,cutoff_mask);
921 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
922 velecsum = _mm_add_pd(velecsum,velec);
926 fscal = _mm_and_pd(fscal,cutoff_mask);
928 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
930 /* Update vectorial force */
931 fix2 = _mm_macc_pd(dx21,fscal,fix2);
932 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
933 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
935 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
936 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
937 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
941 /**************************
942 * CALCULATE INTERACTIONS *
943 **************************/
945 if (gmx_mm_any_lt(rsq22,rcutoff2))
948 /* REACTION-FIELD ELECTROSTATICS */
949 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_macc_pd(krf,rsq22,rinv22),crf));
950 felec = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
952 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
954 /* Update potential sum for this i atom from the interaction with this j atom. */
955 velec = _mm_and_pd(velec,cutoff_mask);
956 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
957 velecsum = _mm_add_pd(velecsum,velec);
961 fscal = _mm_and_pd(fscal,cutoff_mask);
963 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
965 /* Update vectorial force */
966 fix2 = _mm_macc_pd(dx22,fscal,fix2);
967 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
968 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
970 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
971 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
972 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
976 /**************************
977 * CALCULATE INTERACTIONS *
978 **************************/
980 if (gmx_mm_any_lt(rsq23,rcutoff2))
983 /* REACTION-FIELD ELECTROSTATICS */
984 velec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_macc_pd(krf,rsq23,rinv23),crf));
985 felec = _mm_mul_pd(qq23,_mm_msub_pd(rinv23,rinvsq23,krf2));
987 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
989 /* Update potential sum for this i atom from the interaction with this j atom. */
990 velec = _mm_and_pd(velec,cutoff_mask);
991 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
992 velecsum = _mm_add_pd(velecsum,velec);
996 fscal = _mm_and_pd(fscal,cutoff_mask);
998 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1000 /* Update vectorial force */
1001 fix2 = _mm_macc_pd(dx23,fscal,fix2);
1002 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
1003 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
1005 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
1006 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
1007 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
1011 /**************************
1012 * CALCULATE INTERACTIONS *
1013 **************************/
1015 if (gmx_mm_any_lt(rsq31,rcutoff2))
1018 /* REACTION-FIELD ELECTROSTATICS */
1019 velec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_macc_pd(krf,rsq31,rinv31),crf));
1020 felec = _mm_mul_pd(qq31,_mm_msub_pd(rinv31,rinvsq31,krf2));
1022 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
1024 /* Update potential sum for this i atom from the interaction with this j atom. */
1025 velec = _mm_and_pd(velec,cutoff_mask);
1026 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1027 velecsum = _mm_add_pd(velecsum,velec);
1031 fscal = _mm_and_pd(fscal,cutoff_mask);
1033 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1035 /* Update vectorial force */
1036 fix3 = _mm_macc_pd(dx31,fscal,fix3);
1037 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
1038 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
1040 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
1041 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
1042 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
1046 /**************************
1047 * CALCULATE INTERACTIONS *
1048 **************************/
1050 if (gmx_mm_any_lt(rsq32,rcutoff2))
1053 /* REACTION-FIELD ELECTROSTATICS */
1054 velec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_macc_pd(krf,rsq32,rinv32),crf));
1055 felec = _mm_mul_pd(qq32,_mm_msub_pd(rinv32,rinvsq32,krf2));
1057 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
1059 /* Update potential sum for this i atom from the interaction with this j atom. */
1060 velec = _mm_and_pd(velec,cutoff_mask);
1061 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1062 velecsum = _mm_add_pd(velecsum,velec);
1066 fscal = _mm_and_pd(fscal,cutoff_mask);
1068 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1070 /* Update vectorial force */
1071 fix3 = _mm_macc_pd(dx32,fscal,fix3);
1072 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
1073 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
1075 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
1076 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
1077 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
1081 /**************************
1082 * CALCULATE INTERACTIONS *
1083 **************************/
1085 if (gmx_mm_any_lt(rsq33,rcutoff2))
1088 /* REACTION-FIELD ELECTROSTATICS */
1089 velec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_macc_pd(krf,rsq33,rinv33),crf));
1090 felec = _mm_mul_pd(qq33,_mm_msub_pd(rinv33,rinvsq33,krf2));
1092 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
1094 /* Update potential sum for this i atom from the interaction with this j atom. */
1095 velec = _mm_and_pd(velec,cutoff_mask);
1096 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1097 velecsum = _mm_add_pd(velecsum,velec);
1101 fscal = _mm_and_pd(fscal,cutoff_mask);
1103 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1105 /* Update vectorial force */
1106 fix3 = _mm_macc_pd(dx33,fscal,fix3);
1107 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
1108 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
1110 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
1111 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
1112 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
1116 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1118 /* Inner loop uses 416 flops */
1121 /* End of innermost loop */
1123 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1124 f+i_coord_offset,fshift+i_shift_offset);
1127 /* Update potential energies */
1128 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1129 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1131 /* Increment number of inner iterations */
1132 inneriter += j_index_end - j_index_start;
1134 /* Outer loop uses 26 flops */
1137 /* Increment number of outer iterations */
1140 /* Update outer/inner flops */
1142 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*416);
1145 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSw_GeomW4W4_F_avx_128_fma_double
1146 * Electrostatics interaction: ReactionField
1147 * VdW interaction: LennardJones
1148 * Geometry: Water4-Water4
1149 * Calculate force/pot: Force
1152 nb_kernel_ElecRFCut_VdwLJSw_GeomW4W4_F_avx_128_fma_double
1153 (t_nblist * gmx_restrict nlist,
1154 rvec * gmx_restrict xx,
1155 rvec * gmx_restrict ff,
1156 t_forcerec * gmx_restrict fr,
1157 t_mdatoms * gmx_restrict mdatoms,
1158 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1159 t_nrnb * gmx_restrict nrnb)
1161 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1162 * just 0 for non-waters.
1163 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1164 * jnr indices corresponding to data put in the four positions in the SIMD register.
1166 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1167 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1169 int j_coord_offsetA,j_coord_offsetB;
1170 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1171 real rcutoff_scalar;
1172 real *shiftvec,*fshift,*x,*f;
1173 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1175 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1177 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1179 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1181 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1182 int vdwjidx0A,vdwjidx0B;
1183 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1184 int vdwjidx1A,vdwjidx1B;
1185 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1186 int vdwjidx2A,vdwjidx2B;
1187 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1188 int vdwjidx3A,vdwjidx3B;
1189 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1190 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1191 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1192 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1193 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1194 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1195 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1196 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1197 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1198 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1199 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1200 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
1203 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1206 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
1207 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
1208 __m128d rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
1209 real rswitch_scalar,d_scalar;
1210 __m128d dummy_mask,cutoff_mask;
1211 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1212 __m128d one = _mm_set1_pd(1.0);
1213 __m128d two = _mm_set1_pd(2.0);
1219 jindex = nlist->jindex;
1221 shiftidx = nlist->shift;
1223 shiftvec = fr->shift_vec[0];
1224 fshift = fr->fshift[0];
1225 facel = _mm_set1_pd(fr->epsfac);
1226 charge = mdatoms->chargeA;
1227 krf = _mm_set1_pd(fr->ic->k_rf);
1228 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
1229 crf = _mm_set1_pd(fr->ic->c_rf);
1230 nvdwtype = fr->ntype;
1231 vdwparam = fr->nbfp;
1232 vdwtype = mdatoms->typeA;
1234 /* Setup water-specific parameters */
1235 inr = nlist->iinr[0];
1236 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1237 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1238 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
1239 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1241 jq1 = _mm_set1_pd(charge[inr+1]);
1242 jq2 = _mm_set1_pd(charge[inr+2]);
1243 jq3 = _mm_set1_pd(charge[inr+3]);
1244 vdwjidx0A = 2*vdwtype[inr+0];
1245 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1246 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1247 qq11 = _mm_mul_pd(iq1,jq1);
1248 qq12 = _mm_mul_pd(iq1,jq2);
1249 qq13 = _mm_mul_pd(iq1,jq3);
1250 qq21 = _mm_mul_pd(iq2,jq1);
1251 qq22 = _mm_mul_pd(iq2,jq2);
1252 qq23 = _mm_mul_pd(iq2,jq3);
1253 qq31 = _mm_mul_pd(iq3,jq1);
1254 qq32 = _mm_mul_pd(iq3,jq2);
1255 qq33 = _mm_mul_pd(iq3,jq3);
1257 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1258 rcutoff_scalar = fr->rcoulomb;
1259 rcutoff = _mm_set1_pd(rcutoff_scalar);
1260 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
1262 rswitch_scalar = fr->rvdw_switch;
1263 rswitch = _mm_set1_pd(rswitch_scalar);
1264 /* Setup switch parameters */
1265 d_scalar = rcutoff_scalar-rswitch_scalar;
1266 d = _mm_set1_pd(d_scalar);
1267 swV3 = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
1268 swV4 = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
1269 swV5 = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
1270 swF2 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
1271 swF3 = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
1272 swF4 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
1274 /* Avoid stupid compiler warnings */
1276 j_coord_offsetA = 0;
1277 j_coord_offsetB = 0;
1282 /* Start outer loop over neighborlists */
1283 for(iidx=0; iidx<nri; iidx++)
1285 /* Load shift vector for this list */
1286 i_shift_offset = DIM*shiftidx[iidx];
1288 /* Load limits for loop over neighbors */
1289 j_index_start = jindex[iidx];
1290 j_index_end = jindex[iidx+1];
1292 /* Get outer coordinate index */
1294 i_coord_offset = DIM*inr;
1296 /* Load i particle coords and add shift vector */
1297 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1298 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1300 fix0 = _mm_setzero_pd();
1301 fiy0 = _mm_setzero_pd();
1302 fiz0 = _mm_setzero_pd();
1303 fix1 = _mm_setzero_pd();
1304 fiy1 = _mm_setzero_pd();
1305 fiz1 = _mm_setzero_pd();
1306 fix2 = _mm_setzero_pd();
1307 fiy2 = _mm_setzero_pd();
1308 fiz2 = _mm_setzero_pd();
1309 fix3 = _mm_setzero_pd();
1310 fiy3 = _mm_setzero_pd();
1311 fiz3 = _mm_setzero_pd();
1313 /* Start inner kernel loop */
1314 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1317 /* Get j neighbor index, and coordinate index */
1319 jnrB = jjnr[jidx+1];
1320 j_coord_offsetA = DIM*jnrA;
1321 j_coord_offsetB = DIM*jnrB;
1323 /* load j atom coordinates */
1324 gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1325 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1326 &jy2,&jz2,&jx3,&jy3,&jz3);
1328 /* Calculate displacement vector */
1329 dx00 = _mm_sub_pd(ix0,jx0);
1330 dy00 = _mm_sub_pd(iy0,jy0);
1331 dz00 = _mm_sub_pd(iz0,jz0);
1332 dx11 = _mm_sub_pd(ix1,jx1);
1333 dy11 = _mm_sub_pd(iy1,jy1);
1334 dz11 = _mm_sub_pd(iz1,jz1);
1335 dx12 = _mm_sub_pd(ix1,jx2);
1336 dy12 = _mm_sub_pd(iy1,jy2);
1337 dz12 = _mm_sub_pd(iz1,jz2);
1338 dx13 = _mm_sub_pd(ix1,jx3);
1339 dy13 = _mm_sub_pd(iy1,jy3);
1340 dz13 = _mm_sub_pd(iz1,jz3);
1341 dx21 = _mm_sub_pd(ix2,jx1);
1342 dy21 = _mm_sub_pd(iy2,jy1);
1343 dz21 = _mm_sub_pd(iz2,jz1);
1344 dx22 = _mm_sub_pd(ix2,jx2);
1345 dy22 = _mm_sub_pd(iy2,jy2);
1346 dz22 = _mm_sub_pd(iz2,jz2);
1347 dx23 = _mm_sub_pd(ix2,jx3);
1348 dy23 = _mm_sub_pd(iy2,jy3);
1349 dz23 = _mm_sub_pd(iz2,jz3);
1350 dx31 = _mm_sub_pd(ix3,jx1);
1351 dy31 = _mm_sub_pd(iy3,jy1);
1352 dz31 = _mm_sub_pd(iz3,jz1);
1353 dx32 = _mm_sub_pd(ix3,jx2);
1354 dy32 = _mm_sub_pd(iy3,jy2);
1355 dz32 = _mm_sub_pd(iz3,jz2);
1356 dx33 = _mm_sub_pd(ix3,jx3);
1357 dy33 = _mm_sub_pd(iy3,jy3);
1358 dz33 = _mm_sub_pd(iz3,jz3);
1360 /* Calculate squared distance and things based on it */
1361 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1362 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1363 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1364 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1365 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1366 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1367 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1368 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1369 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1370 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1372 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1373 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1374 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1375 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1376 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1377 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1378 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1379 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1380 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1381 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1383 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1384 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1385 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1386 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1387 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1388 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1389 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1390 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1391 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1392 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1394 fjx0 = _mm_setzero_pd();
1395 fjy0 = _mm_setzero_pd();
1396 fjz0 = _mm_setzero_pd();
1397 fjx1 = _mm_setzero_pd();
1398 fjy1 = _mm_setzero_pd();
1399 fjz1 = _mm_setzero_pd();
1400 fjx2 = _mm_setzero_pd();
1401 fjy2 = _mm_setzero_pd();
1402 fjz2 = _mm_setzero_pd();
1403 fjx3 = _mm_setzero_pd();
1404 fjy3 = _mm_setzero_pd();
1405 fjz3 = _mm_setzero_pd();
1407 /**************************
1408 * CALCULATE INTERACTIONS *
1409 **************************/
1411 if (gmx_mm_any_lt(rsq00,rcutoff2))
1414 r00 = _mm_mul_pd(rsq00,rinv00);
1416 /* LENNARD-JONES DISPERSION/REPULSION */
1418 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1419 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
1420 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
1421 vvdw = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
1422 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
1424 d = _mm_sub_pd(r00,rswitch);
1425 d = _mm_max_pd(d,_mm_setzero_pd());
1426 d2 = _mm_mul_pd(d,d);
1427 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
1429 dsw = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
1431 /* Evaluate switch function */
1432 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1433 fvdw = _mm_msub_pd( fvdw,sw , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
1434 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1438 fscal = _mm_and_pd(fscal,cutoff_mask);
1440 /* Update vectorial force */
1441 fix0 = _mm_macc_pd(dx00,fscal,fix0);
1442 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
1443 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
1445 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
1446 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
1447 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
1451 /**************************
1452 * CALCULATE INTERACTIONS *
1453 **************************/
1455 if (gmx_mm_any_lt(rsq11,rcutoff2))
1458 /* REACTION-FIELD ELECTROSTATICS */
1459 felec = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
1461 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
1465 fscal = _mm_and_pd(fscal,cutoff_mask);
1467 /* Update vectorial force */
1468 fix1 = _mm_macc_pd(dx11,fscal,fix1);
1469 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
1470 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
1472 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
1473 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
1474 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
1478 /**************************
1479 * CALCULATE INTERACTIONS *
1480 **************************/
1482 if (gmx_mm_any_lt(rsq12,rcutoff2))
1485 /* REACTION-FIELD ELECTROSTATICS */
1486 felec = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
1488 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
1492 fscal = _mm_and_pd(fscal,cutoff_mask);
1494 /* Update vectorial force */
1495 fix1 = _mm_macc_pd(dx12,fscal,fix1);
1496 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
1497 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
1499 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
1500 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
1501 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
1505 /**************************
1506 * CALCULATE INTERACTIONS *
1507 **************************/
1509 if (gmx_mm_any_lt(rsq13,rcutoff2))
1512 /* REACTION-FIELD ELECTROSTATICS */
1513 felec = _mm_mul_pd(qq13,_mm_msub_pd(rinv13,rinvsq13,krf2));
1515 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
1519 fscal = _mm_and_pd(fscal,cutoff_mask);
1521 /* Update vectorial force */
1522 fix1 = _mm_macc_pd(dx13,fscal,fix1);
1523 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
1524 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
1526 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
1527 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
1528 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
1532 /**************************
1533 * CALCULATE INTERACTIONS *
1534 **************************/
1536 if (gmx_mm_any_lt(rsq21,rcutoff2))
1539 /* REACTION-FIELD ELECTROSTATICS */
1540 felec = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
1542 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
1546 fscal = _mm_and_pd(fscal,cutoff_mask);
1548 /* Update vectorial force */
1549 fix2 = _mm_macc_pd(dx21,fscal,fix2);
1550 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
1551 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
1553 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
1554 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
1555 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
1559 /**************************
1560 * CALCULATE INTERACTIONS *
1561 **************************/
1563 if (gmx_mm_any_lt(rsq22,rcutoff2))
1566 /* REACTION-FIELD ELECTROSTATICS */
1567 felec = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
1569 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1573 fscal = _mm_and_pd(fscal,cutoff_mask);
1575 /* Update vectorial force */
1576 fix2 = _mm_macc_pd(dx22,fscal,fix2);
1577 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
1578 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
1580 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
1581 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
1582 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
1586 /**************************
1587 * CALCULATE INTERACTIONS *
1588 **************************/
1590 if (gmx_mm_any_lt(rsq23,rcutoff2))
1593 /* REACTION-FIELD ELECTROSTATICS */
1594 felec = _mm_mul_pd(qq23,_mm_msub_pd(rinv23,rinvsq23,krf2));
1596 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
1600 fscal = _mm_and_pd(fscal,cutoff_mask);
1602 /* Update vectorial force */
1603 fix2 = _mm_macc_pd(dx23,fscal,fix2);
1604 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
1605 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
1607 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
1608 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
1609 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
1613 /**************************
1614 * CALCULATE INTERACTIONS *
1615 **************************/
1617 if (gmx_mm_any_lt(rsq31,rcutoff2))
1620 /* REACTION-FIELD ELECTROSTATICS */
1621 felec = _mm_mul_pd(qq31,_mm_msub_pd(rinv31,rinvsq31,krf2));
1623 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
1627 fscal = _mm_and_pd(fscal,cutoff_mask);
1629 /* Update vectorial force */
1630 fix3 = _mm_macc_pd(dx31,fscal,fix3);
1631 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
1632 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
1634 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
1635 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
1636 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
1640 /**************************
1641 * CALCULATE INTERACTIONS *
1642 **************************/
1644 if (gmx_mm_any_lt(rsq32,rcutoff2))
1647 /* REACTION-FIELD ELECTROSTATICS */
1648 felec = _mm_mul_pd(qq32,_mm_msub_pd(rinv32,rinvsq32,krf2));
1650 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
1654 fscal = _mm_and_pd(fscal,cutoff_mask);
1656 /* Update vectorial force */
1657 fix3 = _mm_macc_pd(dx32,fscal,fix3);
1658 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
1659 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
1661 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
1662 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
1663 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
1667 /**************************
1668 * CALCULATE INTERACTIONS *
1669 **************************/
1671 if (gmx_mm_any_lt(rsq33,rcutoff2))
1674 /* REACTION-FIELD ELECTROSTATICS */
1675 felec = _mm_mul_pd(qq33,_mm_msub_pd(rinv33,rinvsq33,krf2));
1677 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
1681 fscal = _mm_and_pd(fscal,cutoff_mask);
1683 /* Update vectorial force */
1684 fix3 = _mm_macc_pd(dx33,fscal,fix3);
1685 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
1686 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
1688 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
1689 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
1690 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
1694 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);
1696 /* Inner loop uses 359 flops */
1699 if(jidx<j_index_end)
1703 j_coord_offsetA = DIM*jnrA;
1705 /* load j atom coordinates */
1706 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1707 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1708 &jy2,&jz2,&jx3,&jy3,&jz3);
1710 /* Calculate displacement vector */
1711 dx00 = _mm_sub_pd(ix0,jx0);
1712 dy00 = _mm_sub_pd(iy0,jy0);
1713 dz00 = _mm_sub_pd(iz0,jz0);
1714 dx11 = _mm_sub_pd(ix1,jx1);
1715 dy11 = _mm_sub_pd(iy1,jy1);
1716 dz11 = _mm_sub_pd(iz1,jz1);
1717 dx12 = _mm_sub_pd(ix1,jx2);
1718 dy12 = _mm_sub_pd(iy1,jy2);
1719 dz12 = _mm_sub_pd(iz1,jz2);
1720 dx13 = _mm_sub_pd(ix1,jx3);
1721 dy13 = _mm_sub_pd(iy1,jy3);
1722 dz13 = _mm_sub_pd(iz1,jz3);
1723 dx21 = _mm_sub_pd(ix2,jx1);
1724 dy21 = _mm_sub_pd(iy2,jy1);
1725 dz21 = _mm_sub_pd(iz2,jz1);
1726 dx22 = _mm_sub_pd(ix2,jx2);
1727 dy22 = _mm_sub_pd(iy2,jy2);
1728 dz22 = _mm_sub_pd(iz2,jz2);
1729 dx23 = _mm_sub_pd(ix2,jx3);
1730 dy23 = _mm_sub_pd(iy2,jy3);
1731 dz23 = _mm_sub_pd(iz2,jz3);
1732 dx31 = _mm_sub_pd(ix3,jx1);
1733 dy31 = _mm_sub_pd(iy3,jy1);
1734 dz31 = _mm_sub_pd(iz3,jz1);
1735 dx32 = _mm_sub_pd(ix3,jx2);
1736 dy32 = _mm_sub_pd(iy3,jy2);
1737 dz32 = _mm_sub_pd(iz3,jz2);
1738 dx33 = _mm_sub_pd(ix3,jx3);
1739 dy33 = _mm_sub_pd(iy3,jy3);
1740 dz33 = _mm_sub_pd(iz3,jz3);
1742 /* Calculate squared distance and things based on it */
1743 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1744 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1745 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1746 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1747 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1748 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1749 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1750 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1751 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1752 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1754 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1755 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1756 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1757 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1758 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1759 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1760 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1761 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1762 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1763 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1765 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1766 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1767 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1768 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1769 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1770 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1771 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1772 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1773 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1774 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1776 fjx0 = _mm_setzero_pd();
1777 fjy0 = _mm_setzero_pd();
1778 fjz0 = _mm_setzero_pd();
1779 fjx1 = _mm_setzero_pd();
1780 fjy1 = _mm_setzero_pd();
1781 fjz1 = _mm_setzero_pd();
1782 fjx2 = _mm_setzero_pd();
1783 fjy2 = _mm_setzero_pd();
1784 fjz2 = _mm_setzero_pd();
1785 fjx3 = _mm_setzero_pd();
1786 fjy3 = _mm_setzero_pd();
1787 fjz3 = _mm_setzero_pd();
1789 /**************************
1790 * CALCULATE INTERACTIONS *
1791 **************************/
1793 if (gmx_mm_any_lt(rsq00,rcutoff2))
1796 r00 = _mm_mul_pd(rsq00,rinv00);
1798 /* LENNARD-JONES DISPERSION/REPULSION */
1800 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1801 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
1802 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
1803 vvdw = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
1804 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
1806 d = _mm_sub_pd(r00,rswitch);
1807 d = _mm_max_pd(d,_mm_setzero_pd());
1808 d2 = _mm_mul_pd(d,d);
1809 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
1811 dsw = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
1813 /* Evaluate switch function */
1814 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1815 fvdw = _mm_msub_pd( fvdw,sw , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
1816 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1820 fscal = _mm_and_pd(fscal,cutoff_mask);
1822 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1824 /* Update vectorial force */
1825 fix0 = _mm_macc_pd(dx00,fscal,fix0);
1826 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
1827 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
1829 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
1830 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
1831 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
1835 /**************************
1836 * CALCULATE INTERACTIONS *
1837 **************************/
1839 if (gmx_mm_any_lt(rsq11,rcutoff2))
1842 /* REACTION-FIELD ELECTROSTATICS */
1843 felec = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
1845 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
1849 fscal = _mm_and_pd(fscal,cutoff_mask);
1851 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1853 /* Update vectorial force */
1854 fix1 = _mm_macc_pd(dx11,fscal,fix1);
1855 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
1856 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
1858 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
1859 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
1860 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
1864 /**************************
1865 * CALCULATE INTERACTIONS *
1866 **************************/
1868 if (gmx_mm_any_lt(rsq12,rcutoff2))
1871 /* REACTION-FIELD ELECTROSTATICS */
1872 felec = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
1874 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
1878 fscal = _mm_and_pd(fscal,cutoff_mask);
1880 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1882 /* Update vectorial force */
1883 fix1 = _mm_macc_pd(dx12,fscal,fix1);
1884 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
1885 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
1887 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
1888 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
1889 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
1893 /**************************
1894 * CALCULATE INTERACTIONS *
1895 **************************/
1897 if (gmx_mm_any_lt(rsq13,rcutoff2))
1900 /* REACTION-FIELD ELECTROSTATICS */
1901 felec = _mm_mul_pd(qq13,_mm_msub_pd(rinv13,rinvsq13,krf2));
1903 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
1907 fscal = _mm_and_pd(fscal,cutoff_mask);
1909 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1911 /* Update vectorial force */
1912 fix1 = _mm_macc_pd(dx13,fscal,fix1);
1913 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
1914 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
1916 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
1917 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
1918 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
1922 /**************************
1923 * CALCULATE INTERACTIONS *
1924 **************************/
1926 if (gmx_mm_any_lt(rsq21,rcutoff2))
1929 /* REACTION-FIELD ELECTROSTATICS */
1930 felec = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
1932 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
1936 fscal = _mm_and_pd(fscal,cutoff_mask);
1938 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1940 /* Update vectorial force */
1941 fix2 = _mm_macc_pd(dx21,fscal,fix2);
1942 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
1943 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
1945 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
1946 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
1947 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
1951 /**************************
1952 * CALCULATE INTERACTIONS *
1953 **************************/
1955 if (gmx_mm_any_lt(rsq22,rcutoff2))
1958 /* REACTION-FIELD ELECTROSTATICS */
1959 felec = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
1961 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1965 fscal = _mm_and_pd(fscal,cutoff_mask);
1967 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1969 /* Update vectorial force */
1970 fix2 = _mm_macc_pd(dx22,fscal,fix2);
1971 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
1972 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
1974 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
1975 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
1976 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
1980 /**************************
1981 * CALCULATE INTERACTIONS *
1982 **************************/
1984 if (gmx_mm_any_lt(rsq23,rcutoff2))
1987 /* REACTION-FIELD ELECTROSTATICS */
1988 felec = _mm_mul_pd(qq23,_mm_msub_pd(rinv23,rinvsq23,krf2));
1990 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
1994 fscal = _mm_and_pd(fscal,cutoff_mask);
1996 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1998 /* Update vectorial force */
1999 fix2 = _mm_macc_pd(dx23,fscal,fix2);
2000 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
2001 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
2003 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
2004 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
2005 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
2009 /**************************
2010 * CALCULATE INTERACTIONS *
2011 **************************/
2013 if (gmx_mm_any_lt(rsq31,rcutoff2))
2016 /* REACTION-FIELD ELECTROSTATICS */
2017 felec = _mm_mul_pd(qq31,_mm_msub_pd(rinv31,rinvsq31,krf2));
2019 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
2023 fscal = _mm_and_pd(fscal,cutoff_mask);
2025 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2027 /* Update vectorial force */
2028 fix3 = _mm_macc_pd(dx31,fscal,fix3);
2029 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
2030 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
2032 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
2033 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
2034 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
2038 /**************************
2039 * CALCULATE INTERACTIONS *
2040 **************************/
2042 if (gmx_mm_any_lt(rsq32,rcutoff2))
2045 /* REACTION-FIELD ELECTROSTATICS */
2046 felec = _mm_mul_pd(qq32,_mm_msub_pd(rinv32,rinvsq32,krf2));
2048 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
2052 fscal = _mm_and_pd(fscal,cutoff_mask);
2054 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2056 /* Update vectorial force */
2057 fix3 = _mm_macc_pd(dx32,fscal,fix3);
2058 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
2059 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
2061 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
2062 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
2063 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
2067 /**************************
2068 * CALCULATE INTERACTIONS *
2069 **************************/
2071 if (gmx_mm_any_lt(rsq33,rcutoff2))
2074 /* REACTION-FIELD ELECTROSTATICS */
2075 felec = _mm_mul_pd(qq33,_mm_msub_pd(rinv33,rinvsq33,krf2));
2077 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
2081 fscal = _mm_and_pd(fscal,cutoff_mask);
2083 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2085 /* Update vectorial force */
2086 fix3 = _mm_macc_pd(dx33,fscal,fix3);
2087 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
2088 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
2090 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
2091 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
2092 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
2096 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2098 /* Inner loop uses 359 flops */
2101 /* End of innermost loop */
2103 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2104 f+i_coord_offset,fshift+i_shift_offset);
2106 /* Increment number of inner iterations */
2107 inneriter += j_index_end - j_index_start;
2109 /* Outer loop uses 24 flops */
2112 /* Increment number of outer iterations */
2115 /* Update outer/inner flops */
2117 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*359);