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36 * Note: this file was generated by the GROMACS sse2_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
49 #include "gmx_math_x86_sse2_double.h"
50 #include "kernelutil_x86_sse2_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSw_GeomW4W4_VF_sse2_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_sse2_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_sub_pd( _mm_mul_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_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
341 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
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_sub_pd( _mm_mul_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 /* Calculate temporary vectorial force */
358 tx = _mm_mul_pd(fscal,dx00);
359 ty = _mm_mul_pd(fscal,dy00);
360 tz = _mm_mul_pd(fscal,dz00);
362 /* Update vectorial force */
363 fix0 = _mm_add_pd(fix0,tx);
364 fiy0 = _mm_add_pd(fiy0,ty);
365 fiz0 = _mm_add_pd(fiz0,tz);
367 fjx0 = _mm_add_pd(fjx0,tx);
368 fjy0 = _mm_add_pd(fjy0,ty);
369 fjz0 = _mm_add_pd(fjz0,tz);
373 /**************************
374 * CALCULATE INTERACTIONS *
375 **************************/
377 if (gmx_mm_any_lt(rsq11,rcutoff2))
380 /* REACTION-FIELD ELECTROSTATICS */
381 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_add_pd(rinv11,_mm_mul_pd(krf,rsq11)),crf));
382 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
384 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
386 /* Update potential sum for this i atom from the interaction with this j atom. */
387 velec = _mm_and_pd(velec,cutoff_mask);
388 velecsum = _mm_add_pd(velecsum,velec);
392 fscal = _mm_and_pd(fscal,cutoff_mask);
394 /* Calculate temporary vectorial force */
395 tx = _mm_mul_pd(fscal,dx11);
396 ty = _mm_mul_pd(fscal,dy11);
397 tz = _mm_mul_pd(fscal,dz11);
399 /* Update vectorial force */
400 fix1 = _mm_add_pd(fix1,tx);
401 fiy1 = _mm_add_pd(fiy1,ty);
402 fiz1 = _mm_add_pd(fiz1,tz);
404 fjx1 = _mm_add_pd(fjx1,tx);
405 fjy1 = _mm_add_pd(fjy1,ty);
406 fjz1 = _mm_add_pd(fjz1,tz);
410 /**************************
411 * CALCULATE INTERACTIONS *
412 **************************/
414 if (gmx_mm_any_lt(rsq12,rcutoff2))
417 /* REACTION-FIELD ELECTROSTATICS */
418 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_add_pd(rinv12,_mm_mul_pd(krf,rsq12)),crf));
419 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
421 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
423 /* Update potential sum for this i atom from the interaction with this j atom. */
424 velec = _mm_and_pd(velec,cutoff_mask);
425 velecsum = _mm_add_pd(velecsum,velec);
429 fscal = _mm_and_pd(fscal,cutoff_mask);
431 /* Calculate temporary vectorial force */
432 tx = _mm_mul_pd(fscal,dx12);
433 ty = _mm_mul_pd(fscal,dy12);
434 tz = _mm_mul_pd(fscal,dz12);
436 /* Update vectorial force */
437 fix1 = _mm_add_pd(fix1,tx);
438 fiy1 = _mm_add_pd(fiy1,ty);
439 fiz1 = _mm_add_pd(fiz1,tz);
441 fjx2 = _mm_add_pd(fjx2,tx);
442 fjy2 = _mm_add_pd(fjy2,ty);
443 fjz2 = _mm_add_pd(fjz2,tz);
447 /**************************
448 * CALCULATE INTERACTIONS *
449 **************************/
451 if (gmx_mm_any_lt(rsq13,rcutoff2))
454 /* REACTION-FIELD ELECTROSTATICS */
455 velec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_add_pd(rinv13,_mm_mul_pd(krf,rsq13)),crf));
456 felec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_mul_pd(rinv13,rinvsq13),krf2));
458 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
460 /* Update potential sum for this i atom from the interaction with this j atom. */
461 velec = _mm_and_pd(velec,cutoff_mask);
462 velecsum = _mm_add_pd(velecsum,velec);
466 fscal = _mm_and_pd(fscal,cutoff_mask);
468 /* Calculate temporary vectorial force */
469 tx = _mm_mul_pd(fscal,dx13);
470 ty = _mm_mul_pd(fscal,dy13);
471 tz = _mm_mul_pd(fscal,dz13);
473 /* Update vectorial force */
474 fix1 = _mm_add_pd(fix1,tx);
475 fiy1 = _mm_add_pd(fiy1,ty);
476 fiz1 = _mm_add_pd(fiz1,tz);
478 fjx3 = _mm_add_pd(fjx3,tx);
479 fjy3 = _mm_add_pd(fjy3,ty);
480 fjz3 = _mm_add_pd(fjz3,tz);
484 /**************************
485 * CALCULATE INTERACTIONS *
486 **************************/
488 if (gmx_mm_any_lt(rsq21,rcutoff2))
491 /* REACTION-FIELD ELECTROSTATICS */
492 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_add_pd(rinv21,_mm_mul_pd(krf,rsq21)),crf));
493 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
495 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
497 /* Update potential sum for this i atom from the interaction with this j atom. */
498 velec = _mm_and_pd(velec,cutoff_mask);
499 velecsum = _mm_add_pd(velecsum,velec);
503 fscal = _mm_and_pd(fscal,cutoff_mask);
505 /* Calculate temporary vectorial force */
506 tx = _mm_mul_pd(fscal,dx21);
507 ty = _mm_mul_pd(fscal,dy21);
508 tz = _mm_mul_pd(fscal,dz21);
510 /* Update vectorial force */
511 fix2 = _mm_add_pd(fix2,tx);
512 fiy2 = _mm_add_pd(fiy2,ty);
513 fiz2 = _mm_add_pd(fiz2,tz);
515 fjx1 = _mm_add_pd(fjx1,tx);
516 fjy1 = _mm_add_pd(fjy1,ty);
517 fjz1 = _mm_add_pd(fjz1,tz);
521 /**************************
522 * CALCULATE INTERACTIONS *
523 **************************/
525 if (gmx_mm_any_lt(rsq22,rcutoff2))
528 /* REACTION-FIELD ELECTROSTATICS */
529 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_add_pd(rinv22,_mm_mul_pd(krf,rsq22)),crf));
530 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
532 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
534 /* Update potential sum for this i atom from the interaction with this j atom. */
535 velec = _mm_and_pd(velec,cutoff_mask);
536 velecsum = _mm_add_pd(velecsum,velec);
540 fscal = _mm_and_pd(fscal,cutoff_mask);
542 /* Calculate temporary vectorial force */
543 tx = _mm_mul_pd(fscal,dx22);
544 ty = _mm_mul_pd(fscal,dy22);
545 tz = _mm_mul_pd(fscal,dz22);
547 /* Update vectorial force */
548 fix2 = _mm_add_pd(fix2,tx);
549 fiy2 = _mm_add_pd(fiy2,ty);
550 fiz2 = _mm_add_pd(fiz2,tz);
552 fjx2 = _mm_add_pd(fjx2,tx);
553 fjy2 = _mm_add_pd(fjy2,ty);
554 fjz2 = _mm_add_pd(fjz2,tz);
558 /**************************
559 * CALCULATE INTERACTIONS *
560 **************************/
562 if (gmx_mm_any_lt(rsq23,rcutoff2))
565 /* REACTION-FIELD ELECTROSTATICS */
566 velec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_add_pd(rinv23,_mm_mul_pd(krf,rsq23)),crf));
567 felec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_mul_pd(rinv23,rinvsq23),krf2));
569 cutoff_mask = _mm_cmplt_pd(rsq23,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 /* Calculate temporary vectorial force */
580 tx = _mm_mul_pd(fscal,dx23);
581 ty = _mm_mul_pd(fscal,dy23);
582 tz = _mm_mul_pd(fscal,dz23);
584 /* Update vectorial force */
585 fix2 = _mm_add_pd(fix2,tx);
586 fiy2 = _mm_add_pd(fiy2,ty);
587 fiz2 = _mm_add_pd(fiz2,tz);
589 fjx3 = _mm_add_pd(fjx3,tx);
590 fjy3 = _mm_add_pd(fjy3,ty);
591 fjz3 = _mm_add_pd(fjz3,tz);
595 /**************************
596 * CALCULATE INTERACTIONS *
597 **************************/
599 if (gmx_mm_any_lt(rsq31,rcutoff2))
602 /* REACTION-FIELD ELECTROSTATICS */
603 velec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_add_pd(rinv31,_mm_mul_pd(krf,rsq31)),crf));
604 felec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_mul_pd(rinv31,rinvsq31),krf2));
606 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
608 /* Update potential sum for this i atom from the interaction with this j atom. */
609 velec = _mm_and_pd(velec,cutoff_mask);
610 velecsum = _mm_add_pd(velecsum,velec);
614 fscal = _mm_and_pd(fscal,cutoff_mask);
616 /* Calculate temporary vectorial force */
617 tx = _mm_mul_pd(fscal,dx31);
618 ty = _mm_mul_pd(fscal,dy31);
619 tz = _mm_mul_pd(fscal,dz31);
621 /* Update vectorial force */
622 fix3 = _mm_add_pd(fix3,tx);
623 fiy3 = _mm_add_pd(fiy3,ty);
624 fiz3 = _mm_add_pd(fiz3,tz);
626 fjx1 = _mm_add_pd(fjx1,tx);
627 fjy1 = _mm_add_pd(fjy1,ty);
628 fjz1 = _mm_add_pd(fjz1,tz);
632 /**************************
633 * CALCULATE INTERACTIONS *
634 **************************/
636 if (gmx_mm_any_lt(rsq32,rcutoff2))
639 /* REACTION-FIELD ELECTROSTATICS */
640 velec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_add_pd(rinv32,_mm_mul_pd(krf,rsq32)),crf));
641 felec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_mul_pd(rinv32,rinvsq32),krf2));
643 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
645 /* Update potential sum for this i atom from the interaction with this j atom. */
646 velec = _mm_and_pd(velec,cutoff_mask);
647 velecsum = _mm_add_pd(velecsum,velec);
651 fscal = _mm_and_pd(fscal,cutoff_mask);
653 /* Calculate temporary vectorial force */
654 tx = _mm_mul_pd(fscal,dx32);
655 ty = _mm_mul_pd(fscal,dy32);
656 tz = _mm_mul_pd(fscal,dz32);
658 /* Update vectorial force */
659 fix3 = _mm_add_pd(fix3,tx);
660 fiy3 = _mm_add_pd(fiy3,ty);
661 fiz3 = _mm_add_pd(fiz3,tz);
663 fjx2 = _mm_add_pd(fjx2,tx);
664 fjy2 = _mm_add_pd(fjy2,ty);
665 fjz2 = _mm_add_pd(fjz2,tz);
669 /**************************
670 * CALCULATE INTERACTIONS *
671 **************************/
673 if (gmx_mm_any_lt(rsq33,rcutoff2))
676 /* REACTION-FIELD ELECTROSTATICS */
677 velec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_add_pd(rinv33,_mm_mul_pd(krf,rsq33)),crf));
678 felec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_mul_pd(rinv33,rinvsq33),krf2));
680 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
682 /* Update potential sum for this i atom from the interaction with this j atom. */
683 velec = _mm_and_pd(velec,cutoff_mask);
684 velecsum = _mm_add_pd(velecsum,velec);
688 fscal = _mm_and_pd(fscal,cutoff_mask);
690 /* Calculate temporary vectorial force */
691 tx = _mm_mul_pd(fscal,dx33);
692 ty = _mm_mul_pd(fscal,dy33);
693 tz = _mm_mul_pd(fscal,dz33);
695 /* Update vectorial force */
696 fix3 = _mm_add_pd(fix3,tx);
697 fiy3 = _mm_add_pd(fiy3,ty);
698 fiz3 = _mm_add_pd(fiz3,tz);
700 fjx3 = _mm_add_pd(fjx3,tx);
701 fjy3 = _mm_add_pd(fjy3,ty);
702 fjz3 = _mm_add_pd(fjz3,tz);
706 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);
708 /* Inner loop uses 386 flops */
715 j_coord_offsetA = DIM*jnrA;
717 /* load j atom coordinates */
718 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
719 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
720 &jy2,&jz2,&jx3,&jy3,&jz3);
722 /* Calculate displacement vector */
723 dx00 = _mm_sub_pd(ix0,jx0);
724 dy00 = _mm_sub_pd(iy0,jy0);
725 dz00 = _mm_sub_pd(iz0,jz0);
726 dx11 = _mm_sub_pd(ix1,jx1);
727 dy11 = _mm_sub_pd(iy1,jy1);
728 dz11 = _mm_sub_pd(iz1,jz1);
729 dx12 = _mm_sub_pd(ix1,jx2);
730 dy12 = _mm_sub_pd(iy1,jy2);
731 dz12 = _mm_sub_pd(iz1,jz2);
732 dx13 = _mm_sub_pd(ix1,jx3);
733 dy13 = _mm_sub_pd(iy1,jy3);
734 dz13 = _mm_sub_pd(iz1,jz3);
735 dx21 = _mm_sub_pd(ix2,jx1);
736 dy21 = _mm_sub_pd(iy2,jy1);
737 dz21 = _mm_sub_pd(iz2,jz1);
738 dx22 = _mm_sub_pd(ix2,jx2);
739 dy22 = _mm_sub_pd(iy2,jy2);
740 dz22 = _mm_sub_pd(iz2,jz2);
741 dx23 = _mm_sub_pd(ix2,jx3);
742 dy23 = _mm_sub_pd(iy2,jy3);
743 dz23 = _mm_sub_pd(iz2,jz3);
744 dx31 = _mm_sub_pd(ix3,jx1);
745 dy31 = _mm_sub_pd(iy3,jy1);
746 dz31 = _mm_sub_pd(iz3,jz1);
747 dx32 = _mm_sub_pd(ix3,jx2);
748 dy32 = _mm_sub_pd(iy3,jy2);
749 dz32 = _mm_sub_pd(iz3,jz2);
750 dx33 = _mm_sub_pd(ix3,jx3);
751 dy33 = _mm_sub_pd(iy3,jy3);
752 dz33 = _mm_sub_pd(iz3,jz3);
754 /* Calculate squared distance and things based on it */
755 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
756 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
757 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
758 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
759 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
760 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
761 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
762 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
763 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
764 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
766 rinv00 = gmx_mm_invsqrt_pd(rsq00);
767 rinv11 = gmx_mm_invsqrt_pd(rsq11);
768 rinv12 = gmx_mm_invsqrt_pd(rsq12);
769 rinv13 = gmx_mm_invsqrt_pd(rsq13);
770 rinv21 = gmx_mm_invsqrt_pd(rsq21);
771 rinv22 = gmx_mm_invsqrt_pd(rsq22);
772 rinv23 = gmx_mm_invsqrt_pd(rsq23);
773 rinv31 = gmx_mm_invsqrt_pd(rsq31);
774 rinv32 = gmx_mm_invsqrt_pd(rsq32);
775 rinv33 = gmx_mm_invsqrt_pd(rsq33);
777 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
778 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
779 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
780 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
781 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
782 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
783 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
784 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
785 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
786 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
788 fjx0 = _mm_setzero_pd();
789 fjy0 = _mm_setzero_pd();
790 fjz0 = _mm_setzero_pd();
791 fjx1 = _mm_setzero_pd();
792 fjy1 = _mm_setzero_pd();
793 fjz1 = _mm_setzero_pd();
794 fjx2 = _mm_setzero_pd();
795 fjy2 = _mm_setzero_pd();
796 fjz2 = _mm_setzero_pd();
797 fjx3 = _mm_setzero_pd();
798 fjy3 = _mm_setzero_pd();
799 fjz3 = _mm_setzero_pd();
801 /**************************
802 * CALCULATE INTERACTIONS *
803 **************************/
805 if (gmx_mm_any_lt(rsq00,rcutoff2))
808 r00 = _mm_mul_pd(rsq00,rinv00);
810 /* LENNARD-JONES DISPERSION/REPULSION */
812 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
813 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
814 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
815 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
816 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
818 d = _mm_sub_pd(r00,rswitch);
819 d = _mm_max_pd(d,_mm_setzero_pd());
820 d2 = _mm_mul_pd(d,d);
821 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
823 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
825 /* Evaluate switch function */
826 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
827 fvdw = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
828 vvdw = _mm_mul_pd(vvdw,sw);
829 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
831 /* Update potential sum for this i atom from the interaction with this j atom. */
832 vvdw = _mm_and_pd(vvdw,cutoff_mask);
833 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
834 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
838 fscal = _mm_and_pd(fscal,cutoff_mask);
840 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
842 /* Calculate temporary vectorial force */
843 tx = _mm_mul_pd(fscal,dx00);
844 ty = _mm_mul_pd(fscal,dy00);
845 tz = _mm_mul_pd(fscal,dz00);
847 /* Update vectorial force */
848 fix0 = _mm_add_pd(fix0,tx);
849 fiy0 = _mm_add_pd(fiy0,ty);
850 fiz0 = _mm_add_pd(fiz0,tz);
852 fjx0 = _mm_add_pd(fjx0,tx);
853 fjy0 = _mm_add_pd(fjy0,ty);
854 fjz0 = _mm_add_pd(fjz0,tz);
858 /**************************
859 * CALCULATE INTERACTIONS *
860 **************************/
862 if (gmx_mm_any_lt(rsq11,rcutoff2))
865 /* REACTION-FIELD ELECTROSTATICS */
866 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_add_pd(rinv11,_mm_mul_pd(krf,rsq11)),crf));
867 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
869 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
871 /* Update potential sum for this i atom from the interaction with this j atom. */
872 velec = _mm_and_pd(velec,cutoff_mask);
873 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
874 velecsum = _mm_add_pd(velecsum,velec);
878 fscal = _mm_and_pd(fscal,cutoff_mask);
880 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
882 /* Calculate temporary vectorial force */
883 tx = _mm_mul_pd(fscal,dx11);
884 ty = _mm_mul_pd(fscal,dy11);
885 tz = _mm_mul_pd(fscal,dz11);
887 /* Update vectorial force */
888 fix1 = _mm_add_pd(fix1,tx);
889 fiy1 = _mm_add_pd(fiy1,ty);
890 fiz1 = _mm_add_pd(fiz1,tz);
892 fjx1 = _mm_add_pd(fjx1,tx);
893 fjy1 = _mm_add_pd(fjy1,ty);
894 fjz1 = _mm_add_pd(fjz1,tz);
898 /**************************
899 * CALCULATE INTERACTIONS *
900 **************************/
902 if (gmx_mm_any_lt(rsq12,rcutoff2))
905 /* REACTION-FIELD ELECTROSTATICS */
906 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_add_pd(rinv12,_mm_mul_pd(krf,rsq12)),crf));
907 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
909 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
911 /* Update potential sum for this i atom from the interaction with this j atom. */
912 velec = _mm_and_pd(velec,cutoff_mask);
913 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
914 velecsum = _mm_add_pd(velecsum,velec);
918 fscal = _mm_and_pd(fscal,cutoff_mask);
920 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
922 /* Calculate temporary vectorial force */
923 tx = _mm_mul_pd(fscal,dx12);
924 ty = _mm_mul_pd(fscal,dy12);
925 tz = _mm_mul_pd(fscal,dz12);
927 /* Update vectorial force */
928 fix1 = _mm_add_pd(fix1,tx);
929 fiy1 = _mm_add_pd(fiy1,ty);
930 fiz1 = _mm_add_pd(fiz1,tz);
932 fjx2 = _mm_add_pd(fjx2,tx);
933 fjy2 = _mm_add_pd(fjy2,ty);
934 fjz2 = _mm_add_pd(fjz2,tz);
938 /**************************
939 * CALCULATE INTERACTIONS *
940 **************************/
942 if (gmx_mm_any_lt(rsq13,rcutoff2))
945 /* REACTION-FIELD ELECTROSTATICS */
946 velec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_add_pd(rinv13,_mm_mul_pd(krf,rsq13)),crf));
947 felec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_mul_pd(rinv13,rinvsq13),krf2));
949 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
951 /* Update potential sum for this i atom from the interaction with this j atom. */
952 velec = _mm_and_pd(velec,cutoff_mask);
953 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
954 velecsum = _mm_add_pd(velecsum,velec);
958 fscal = _mm_and_pd(fscal,cutoff_mask);
960 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
962 /* Calculate temporary vectorial force */
963 tx = _mm_mul_pd(fscal,dx13);
964 ty = _mm_mul_pd(fscal,dy13);
965 tz = _mm_mul_pd(fscal,dz13);
967 /* Update vectorial force */
968 fix1 = _mm_add_pd(fix1,tx);
969 fiy1 = _mm_add_pd(fiy1,ty);
970 fiz1 = _mm_add_pd(fiz1,tz);
972 fjx3 = _mm_add_pd(fjx3,tx);
973 fjy3 = _mm_add_pd(fjy3,ty);
974 fjz3 = _mm_add_pd(fjz3,tz);
978 /**************************
979 * CALCULATE INTERACTIONS *
980 **************************/
982 if (gmx_mm_any_lt(rsq21,rcutoff2))
985 /* REACTION-FIELD ELECTROSTATICS */
986 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_add_pd(rinv21,_mm_mul_pd(krf,rsq21)),crf));
987 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
989 cutoff_mask = _mm_cmplt_pd(rsq21,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 /* Calculate temporary vectorial force */
1003 tx = _mm_mul_pd(fscal,dx21);
1004 ty = _mm_mul_pd(fscal,dy21);
1005 tz = _mm_mul_pd(fscal,dz21);
1007 /* Update vectorial force */
1008 fix2 = _mm_add_pd(fix2,tx);
1009 fiy2 = _mm_add_pd(fiy2,ty);
1010 fiz2 = _mm_add_pd(fiz2,tz);
1012 fjx1 = _mm_add_pd(fjx1,tx);
1013 fjy1 = _mm_add_pd(fjy1,ty);
1014 fjz1 = _mm_add_pd(fjz1,tz);
1018 /**************************
1019 * CALCULATE INTERACTIONS *
1020 **************************/
1022 if (gmx_mm_any_lt(rsq22,rcutoff2))
1025 /* REACTION-FIELD ELECTROSTATICS */
1026 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_add_pd(rinv22,_mm_mul_pd(krf,rsq22)),crf));
1027 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
1029 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1031 /* Update potential sum for this i atom from the interaction with this j atom. */
1032 velec = _mm_and_pd(velec,cutoff_mask);
1033 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1034 velecsum = _mm_add_pd(velecsum,velec);
1038 fscal = _mm_and_pd(fscal,cutoff_mask);
1040 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1042 /* Calculate temporary vectorial force */
1043 tx = _mm_mul_pd(fscal,dx22);
1044 ty = _mm_mul_pd(fscal,dy22);
1045 tz = _mm_mul_pd(fscal,dz22);
1047 /* Update vectorial force */
1048 fix2 = _mm_add_pd(fix2,tx);
1049 fiy2 = _mm_add_pd(fiy2,ty);
1050 fiz2 = _mm_add_pd(fiz2,tz);
1052 fjx2 = _mm_add_pd(fjx2,tx);
1053 fjy2 = _mm_add_pd(fjy2,ty);
1054 fjz2 = _mm_add_pd(fjz2,tz);
1058 /**************************
1059 * CALCULATE INTERACTIONS *
1060 **************************/
1062 if (gmx_mm_any_lt(rsq23,rcutoff2))
1065 /* REACTION-FIELD ELECTROSTATICS */
1066 velec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_add_pd(rinv23,_mm_mul_pd(krf,rsq23)),crf));
1067 felec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_mul_pd(rinv23,rinvsq23),krf2));
1069 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
1071 /* Update potential sum for this i atom from the interaction with this j atom. */
1072 velec = _mm_and_pd(velec,cutoff_mask);
1073 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1074 velecsum = _mm_add_pd(velecsum,velec);
1078 fscal = _mm_and_pd(fscal,cutoff_mask);
1080 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1082 /* Calculate temporary vectorial force */
1083 tx = _mm_mul_pd(fscal,dx23);
1084 ty = _mm_mul_pd(fscal,dy23);
1085 tz = _mm_mul_pd(fscal,dz23);
1087 /* Update vectorial force */
1088 fix2 = _mm_add_pd(fix2,tx);
1089 fiy2 = _mm_add_pd(fiy2,ty);
1090 fiz2 = _mm_add_pd(fiz2,tz);
1092 fjx3 = _mm_add_pd(fjx3,tx);
1093 fjy3 = _mm_add_pd(fjy3,ty);
1094 fjz3 = _mm_add_pd(fjz3,tz);
1098 /**************************
1099 * CALCULATE INTERACTIONS *
1100 **************************/
1102 if (gmx_mm_any_lt(rsq31,rcutoff2))
1105 /* REACTION-FIELD ELECTROSTATICS */
1106 velec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_add_pd(rinv31,_mm_mul_pd(krf,rsq31)),crf));
1107 felec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_mul_pd(rinv31,rinvsq31),krf2));
1109 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
1111 /* Update potential sum for this i atom from the interaction with this j atom. */
1112 velec = _mm_and_pd(velec,cutoff_mask);
1113 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1114 velecsum = _mm_add_pd(velecsum,velec);
1118 fscal = _mm_and_pd(fscal,cutoff_mask);
1120 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1122 /* Calculate temporary vectorial force */
1123 tx = _mm_mul_pd(fscal,dx31);
1124 ty = _mm_mul_pd(fscal,dy31);
1125 tz = _mm_mul_pd(fscal,dz31);
1127 /* Update vectorial force */
1128 fix3 = _mm_add_pd(fix3,tx);
1129 fiy3 = _mm_add_pd(fiy3,ty);
1130 fiz3 = _mm_add_pd(fiz3,tz);
1132 fjx1 = _mm_add_pd(fjx1,tx);
1133 fjy1 = _mm_add_pd(fjy1,ty);
1134 fjz1 = _mm_add_pd(fjz1,tz);
1138 /**************************
1139 * CALCULATE INTERACTIONS *
1140 **************************/
1142 if (gmx_mm_any_lt(rsq32,rcutoff2))
1145 /* REACTION-FIELD ELECTROSTATICS */
1146 velec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_add_pd(rinv32,_mm_mul_pd(krf,rsq32)),crf));
1147 felec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_mul_pd(rinv32,rinvsq32),krf2));
1149 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
1151 /* Update potential sum for this i atom from the interaction with this j atom. */
1152 velec = _mm_and_pd(velec,cutoff_mask);
1153 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1154 velecsum = _mm_add_pd(velecsum,velec);
1158 fscal = _mm_and_pd(fscal,cutoff_mask);
1160 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1162 /* Calculate temporary vectorial force */
1163 tx = _mm_mul_pd(fscal,dx32);
1164 ty = _mm_mul_pd(fscal,dy32);
1165 tz = _mm_mul_pd(fscal,dz32);
1167 /* Update vectorial force */
1168 fix3 = _mm_add_pd(fix3,tx);
1169 fiy3 = _mm_add_pd(fiy3,ty);
1170 fiz3 = _mm_add_pd(fiz3,tz);
1172 fjx2 = _mm_add_pd(fjx2,tx);
1173 fjy2 = _mm_add_pd(fjy2,ty);
1174 fjz2 = _mm_add_pd(fjz2,tz);
1178 /**************************
1179 * CALCULATE INTERACTIONS *
1180 **************************/
1182 if (gmx_mm_any_lt(rsq33,rcutoff2))
1185 /* REACTION-FIELD ELECTROSTATICS */
1186 velec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_add_pd(rinv33,_mm_mul_pd(krf,rsq33)),crf));
1187 felec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_mul_pd(rinv33,rinvsq33),krf2));
1189 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
1191 /* Update potential sum for this i atom from the interaction with this j atom. */
1192 velec = _mm_and_pd(velec,cutoff_mask);
1193 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1194 velecsum = _mm_add_pd(velecsum,velec);
1198 fscal = _mm_and_pd(fscal,cutoff_mask);
1200 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1202 /* Calculate temporary vectorial force */
1203 tx = _mm_mul_pd(fscal,dx33);
1204 ty = _mm_mul_pd(fscal,dy33);
1205 tz = _mm_mul_pd(fscal,dz33);
1207 /* Update vectorial force */
1208 fix3 = _mm_add_pd(fix3,tx);
1209 fiy3 = _mm_add_pd(fiy3,ty);
1210 fiz3 = _mm_add_pd(fiz3,tz);
1212 fjx3 = _mm_add_pd(fjx3,tx);
1213 fjy3 = _mm_add_pd(fjy3,ty);
1214 fjz3 = _mm_add_pd(fjz3,tz);
1218 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1220 /* Inner loop uses 386 flops */
1223 /* End of innermost loop */
1225 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1226 f+i_coord_offset,fshift+i_shift_offset);
1229 /* Update potential energies */
1230 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1231 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1233 /* Increment number of inner iterations */
1234 inneriter += j_index_end - j_index_start;
1236 /* Outer loop uses 26 flops */
1239 /* Increment number of outer iterations */
1242 /* Update outer/inner flops */
1244 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*386);
1247 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSw_GeomW4W4_F_sse2_double
1248 * Electrostatics interaction: ReactionField
1249 * VdW interaction: LennardJones
1250 * Geometry: Water4-Water4
1251 * Calculate force/pot: Force
1254 nb_kernel_ElecRFCut_VdwLJSw_GeomW4W4_F_sse2_double
1255 (t_nblist * gmx_restrict nlist,
1256 rvec * gmx_restrict xx,
1257 rvec * gmx_restrict ff,
1258 t_forcerec * gmx_restrict fr,
1259 t_mdatoms * gmx_restrict mdatoms,
1260 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1261 t_nrnb * gmx_restrict nrnb)
1263 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1264 * just 0 for non-waters.
1265 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1266 * jnr indices corresponding to data put in the four positions in the SIMD register.
1268 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1269 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1271 int j_coord_offsetA,j_coord_offsetB;
1272 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1273 real rcutoff_scalar;
1274 real *shiftvec,*fshift,*x,*f;
1275 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1277 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1279 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1281 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1283 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1284 int vdwjidx0A,vdwjidx0B;
1285 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1286 int vdwjidx1A,vdwjidx1B;
1287 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1288 int vdwjidx2A,vdwjidx2B;
1289 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1290 int vdwjidx3A,vdwjidx3B;
1291 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1292 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1293 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1294 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1295 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1296 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1297 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1298 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1299 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1300 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1301 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1302 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
1305 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1308 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
1309 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
1310 __m128d rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
1311 real rswitch_scalar,d_scalar;
1312 __m128d dummy_mask,cutoff_mask;
1313 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1314 __m128d one = _mm_set1_pd(1.0);
1315 __m128d two = _mm_set1_pd(2.0);
1321 jindex = nlist->jindex;
1323 shiftidx = nlist->shift;
1325 shiftvec = fr->shift_vec[0];
1326 fshift = fr->fshift[0];
1327 facel = _mm_set1_pd(fr->epsfac);
1328 charge = mdatoms->chargeA;
1329 krf = _mm_set1_pd(fr->ic->k_rf);
1330 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
1331 crf = _mm_set1_pd(fr->ic->c_rf);
1332 nvdwtype = fr->ntype;
1333 vdwparam = fr->nbfp;
1334 vdwtype = mdatoms->typeA;
1336 /* Setup water-specific parameters */
1337 inr = nlist->iinr[0];
1338 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1339 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1340 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
1341 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1343 jq1 = _mm_set1_pd(charge[inr+1]);
1344 jq2 = _mm_set1_pd(charge[inr+2]);
1345 jq3 = _mm_set1_pd(charge[inr+3]);
1346 vdwjidx0A = 2*vdwtype[inr+0];
1347 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1348 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1349 qq11 = _mm_mul_pd(iq1,jq1);
1350 qq12 = _mm_mul_pd(iq1,jq2);
1351 qq13 = _mm_mul_pd(iq1,jq3);
1352 qq21 = _mm_mul_pd(iq2,jq1);
1353 qq22 = _mm_mul_pd(iq2,jq2);
1354 qq23 = _mm_mul_pd(iq2,jq3);
1355 qq31 = _mm_mul_pd(iq3,jq1);
1356 qq32 = _mm_mul_pd(iq3,jq2);
1357 qq33 = _mm_mul_pd(iq3,jq3);
1359 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1360 rcutoff_scalar = fr->rcoulomb;
1361 rcutoff = _mm_set1_pd(rcutoff_scalar);
1362 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
1364 rswitch_scalar = fr->rvdw_switch;
1365 rswitch = _mm_set1_pd(rswitch_scalar);
1366 /* Setup switch parameters */
1367 d_scalar = rcutoff_scalar-rswitch_scalar;
1368 d = _mm_set1_pd(d_scalar);
1369 swV3 = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
1370 swV4 = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
1371 swV5 = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
1372 swF2 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
1373 swF3 = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
1374 swF4 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
1376 /* Avoid stupid compiler warnings */
1378 j_coord_offsetA = 0;
1379 j_coord_offsetB = 0;
1384 /* Start outer loop over neighborlists */
1385 for(iidx=0; iidx<nri; iidx++)
1387 /* Load shift vector for this list */
1388 i_shift_offset = DIM*shiftidx[iidx];
1390 /* Load limits for loop over neighbors */
1391 j_index_start = jindex[iidx];
1392 j_index_end = jindex[iidx+1];
1394 /* Get outer coordinate index */
1396 i_coord_offset = DIM*inr;
1398 /* Load i particle coords and add shift vector */
1399 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1400 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1402 fix0 = _mm_setzero_pd();
1403 fiy0 = _mm_setzero_pd();
1404 fiz0 = _mm_setzero_pd();
1405 fix1 = _mm_setzero_pd();
1406 fiy1 = _mm_setzero_pd();
1407 fiz1 = _mm_setzero_pd();
1408 fix2 = _mm_setzero_pd();
1409 fiy2 = _mm_setzero_pd();
1410 fiz2 = _mm_setzero_pd();
1411 fix3 = _mm_setzero_pd();
1412 fiy3 = _mm_setzero_pd();
1413 fiz3 = _mm_setzero_pd();
1415 /* Start inner kernel loop */
1416 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1419 /* Get j neighbor index, and coordinate index */
1421 jnrB = jjnr[jidx+1];
1422 j_coord_offsetA = DIM*jnrA;
1423 j_coord_offsetB = DIM*jnrB;
1425 /* load j atom coordinates */
1426 gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1427 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1428 &jy2,&jz2,&jx3,&jy3,&jz3);
1430 /* Calculate displacement vector */
1431 dx00 = _mm_sub_pd(ix0,jx0);
1432 dy00 = _mm_sub_pd(iy0,jy0);
1433 dz00 = _mm_sub_pd(iz0,jz0);
1434 dx11 = _mm_sub_pd(ix1,jx1);
1435 dy11 = _mm_sub_pd(iy1,jy1);
1436 dz11 = _mm_sub_pd(iz1,jz1);
1437 dx12 = _mm_sub_pd(ix1,jx2);
1438 dy12 = _mm_sub_pd(iy1,jy2);
1439 dz12 = _mm_sub_pd(iz1,jz2);
1440 dx13 = _mm_sub_pd(ix1,jx3);
1441 dy13 = _mm_sub_pd(iy1,jy3);
1442 dz13 = _mm_sub_pd(iz1,jz3);
1443 dx21 = _mm_sub_pd(ix2,jx1);
1444 dy21 = _mm_sub_pd(iy2,jy1);
1445 dz21 = _mm_sub_pd(iz2,jz1);
1446 dx22 = _mm_sub_pd(ix2,jx2);
1447 dy22 = _mm_sub_pd(iy2,jy2);
1448 dz22 = _mm_sub_pd(iz2,jz2);
1449 dx23 = _mm_sub_pd(ix2,jx3);
1450 dy23 = _mm_sub_pd(iy2,jy3);
1451 dz23 = _mm_sub_pd(iz2,jz3);
1452 dx31 = _mm_sub_pd(ix3,jx1);
1453 dy31 = _mm_sub_pd(iy3,jy1);
1454 dz31 = _mm_sub_pd(iz3,jz1);
1455 dx32 = _mm_sub_pd(ix3,jx2);
1456 dy32 = _mm_sub_pd(iy3,jy2);
1457 dz32 = _mm_sub_pd(iz3,jz2);
1458 dx33 = _mm_sub_pd(ix3,jx3);
1459 dy33 = _mm_sub_pd(iy3,jy3);
1460 dz33 = _mm_sub_pd(iz3,jz3);
1462 /* Calculate squared distance and things based on it */
1463 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1464 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1465 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1466 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1467 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1468 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1469 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1470 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1471 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1472 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1474 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1475 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1476 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1477 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1478 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1479 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1480 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1481 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1482 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1483 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1485 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1486 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1487 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1488 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1489 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1490 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1491 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1492 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1493 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1494 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1496 fjx0 = _mm_setzero_pd();
1497 fjy0 = _mm_setzero_pd();
1498 fjz0 = _mm_setzero_pd();
1499 fjx1 = _mm_setzero_pd();
1500 fjy1 = _mm_setzero_pd();
1501 fjz1 = _mm_setzero_pd();
1502 fjx2 = _mm_setzero_pd();
1503 fjy2 = _mm_setzero_pd();
1504 fjz2 = _mm_setzero_pd();
1505 fjx3 = _mm_setzero_pd();
1506 fjy3 = _mm_setzero_pd();
1507 fjz3 = _mm_setzero_pd();
1509 /**************************
1510 * CALCULATE INTERACTIONS *
1511 **************************/
1513 if (gmx_mm_any_lt(rsq00,rcutoff2))
1516 r00 = _mm_mul_pd(rsq00,rinv00);
1518 /* LENNARD-JONES DISPERSION/REPULSION */
1520 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1521 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
1522 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
1523 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
1524 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
1526 d = _mm_sub_pd(r00,rswitch);
1527 d = _mm_max_pd(d,_mm_setzero_pd());
1528 d2 = _mm_mul_pd(d,d);
1529 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
1531 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1533 /* Evaluate switch function */
1534 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1535 fvdw = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
1536 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1540 fscal = _mm_and_pd(fscal,cutoff_mask);
1542 /* Calculate temporary vectorial force */
1543 tx = _mm_mul_pd(fscal,dx00);
1544 ty = _mm_mul_pd(fscal,dy00);
1545 tz = _mm_mul_pd(fscal,dz00);
1547 /* Update vectorial force */
1548 fix0 = _mm_add_pd(fix0,tx);
1549 fiy0 = _mm_add_pd(fiy0,ty);
1550 fiz0 = _mm_add_pd(fiz0,tz);
1552 fjx0 = _mm_add_pd(fjx0,tx);
1553 fjy0 = _mm_add_pd(fjy0,ty);
1554 fjz0 = _mm_add_pd(fjz0,tz);
1558 /**************************
1559 * CALCULATE INTERACTIONS *
1560 **************************/
1562 if (gmx_mm_any_lt(rsq11,rcutoff2))
1565 /* REACTION-FIELD ELECTROSTATICS */
1566 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
1568 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
1572 fscal = _mm_and_pd(fscal,cutoff_mask);
1574 /* Calculate temporary vectorial force */
1575 tx = _mm_mul_pd(fscal,dx11);
1576 ty = _mm_mul_pd(fscal,dy11);
1577 tz = _mm_mul_pd(fscal,dz11);
1579 /* Update vectorial force */
1580 fix1 = _mm_add_pd(fix1,tx);
1581 fiy1 = _mm_add_pd(fiy1,ty);
1582 fiz1 = _mm_add_pd(fiz1,tz);
1584 fjx1 = _mm_add_pd(fjx1,tx);
1585 fjy1 = _mm_add_pd(fjy1,ty);
1586 fjz1 = _mm_add_pd(fjz1,tz);
1590 /**************************
1591 * CALCULATE INTERACTIONS *
1592 **************************/
1594 if (gmx_mm_any_lt(rsq12,rcutoff2))
1597 /* REACTION-FIELD ELECTROSTATICS */
1598 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
1600 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
1604 fscal = _mm_and_pd(fscal,cutoff_mask);
1606 /* Calculate temporary vectorial force */
1607 tx = _mm_mul_pd(fscal,dx12);
1608 ty = _mm_mul_pd(fscal,dy12);
1609 tz = _mm_mul_pd(fscal,dz12);
1611 /* Update vectorial force */
1612 fix1 = _mm_add_pd(fix1,tx);
1613 fiy1 = _mm_add_pd(fiy1,ty);
1614 fiz1 = _mm_add_pd(fiz1,tz);
1616 fjx2 = _mm_add_pd(fjx2,tx);
1617 fjy2 = _mm_add_pd(fjy2,ty);
1618 fjz2 = _mm_add_pd(fjz2,tz);
1622 /**************************
1623 * CALCULATE INTERACTIONS *
1624 **************************/
1626 if (gmx_mm_any_lt(rsq13,rcutoff2))
1629 /* REACTION-FIELD ELECTROSTATICS */
1630 felec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_mul_pd(rinv13,rinvsq13),krf2));
1632 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
1636 fscal = _mm_and_pd(fscal,cutoff_mask);
1638 /* Calculate temporary vectorial force */
1639 tx = _mm_mul_pd(fscal,dx13);
1640 ty = _mm_mul_pd(fscal,dy13);
1641 tz = _mm_mul_pd(fscal,dz13);
1643 /* Update vectorial force */
1644 fix1 = _mm_add_pd(fix1,tx);
1645 fiy1 = _mm_add_pd(fiy1,ty);
1646 fiz1 = _mm_add_pd(fiz1,tz);
1648 fjx3 = _mm_add_pd(fjx3,tx);
1649 fjy3 = _mm_add_pd(fjy3,ty);
1650 fjz3 = _mm_add_pd(fjz3,tz);
1654 /**************************
1655 * CALCULATE INTERACTIONS *
1656 **************************/
1658 if (gmx_mm_any_lt(rsq21,rcutoff2))
1661 /* REACTION-FIELD ELECTROSTATICS */
1662 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
1664 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
1668 fscal = _mm_and_pd(fscal,cutoff_mask);
1670 /* Calculate temporary vectorial force */
1671 tx = _mm_mul_pd(fscal,dx21);
1672 ty = _mm_mul_pd(fscal,dy21);
1673 tz = _mm_mul_pd(fscal,dz21);
1675 /* Update vectorial force */
1676 fix2 = _mm_add_pd(fix2,tx);
1677 fiy2 = _mm_add_pd(fiy2,ty);
1678 fiz2 = _mm_add_pd(fiz2,tz);
1680 fjx1 = _mm_add_pd(fjx1,tx);
1681 fjy1 = _mm_add_pd(fjy1,ty);
1682 fjz1 = _mm_add_pd(fjz1,tz);
1686 /**************************
1687 * CALCULATE INTERACTIONS *
1688 **************************/
1690 if (gmx_mm_any_lt(rsq22,rcutoff2))
1693 /* REACTION-FIELD ELECTROSTATICS */
1694 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
1696 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1700 fscal = _mm_and_pd(fscal,cutoff_mask);
1702 /* Calculate temporary vectorial force */
1703 tx = _mm_mul_pd(fscal,dx22);
1704 ty = _mm_mul_pd(fscal,dy22);
1705 tz = _mm_mul_pd(fscal,dz22);
1707 /* Update vectorial force */
1708 fix2 = _mm_add_pd(fix2,tx);
1709 fiy2 = _mm_add_pd(fiy2,ty);
1710 fiz2 = _mm_add_pd(fiz2,tz);
1712 fjx2 = _mm_add_pd(fjx2,tx);
1713 fjy2 = _mm_add_pd(fjy2,ty);
1714 fjz2 = _mm_add_pd(fjz2,tz);
1718 /**************************
1719 * CALCULATE INTERACTIONS *
1720 **************************/
1722 if (gmx_mm_any_lt(rsq23,rcutoff2))
1725 /* REACTION-FIELD ELECTROSTATICS */
1726 felec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_mul_pd(rinv23,rinvsq23),krf2));
1728 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
1732 fscal = _mm_and_pd(fscal,cutoff_mask);
1734 /* Calculate temporary vectorial force */
1735 tx = _mm_mul_pd(fscal,dx23);
1736 ty = _mm_mul_pd(fscal,dy23);
1737 tz = _mm_mul_pd(fscal,dz23);
1739 /* Update vectorial force */
1740 fix2 = _mm_add_pd(fix2,tx);
1741 fiy2 = _mm_add_pd(fiy2,ty);
1742 fiz2 = _mm_add_pd(fiz2,tz);
1744 fjx3 = _mm_add_pd(fjx3,tx);
1745 fjy3 = _mm_add_pd(fjy3,ty);
1746 fjz3 = _mm_add_pd(fjz3,tz);
1750 /**************************
1751 * CALCULATE INTERACTIONS *
1752 **************************/
1754 if (gmx_mm_any_lt(rsq31,rcutoff2))
1757 /* REACTION-FIELD ELECTROSTATICS */
1758 felec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_mul_pd(rinv31,rinvsq31),krf2));
1760 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
1764 fscal = _mm_and_pd(fscal,cutoff_mask);
1766 /* Calculate temporary vectorial force */
1767 tx = _mm_mul_pd(fscal,dx31);
1768 ty = _mm_mul_pd(fscal,dy31);
1769 tz = _mm_mul_pd(fscal,dz31);
1771 /* Update vectorial force */
1772 fix3 = _mm_add_pd(fix3,tx);
1773 fiy3 = _mm_add_pd(fiy3,ty);
1774 fiz3 = _mm_add_pd(fiz3,tz);
1776 fjx1 = _mm_add_pd(fjx1,tx);
1777 fjy1 = _mm_add_pd(fjy1,ty);
1778 fjz1 = _mm_add_pd(fjz1,tz);
1782 /**************************
1783 * CALCULATE INTERACTIONS *
1784 **************************/
1786 if (gmx_mm_any_lt(rsq32,rcutoff2))
1789 /* REACTION-FIELD ELECTROSTATICS */
1790 felec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_mul_pd(rinv32,rinvsq32),krf2));
1792 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
1796 fscal = _mm_and_pd(fscal,cutoff_mask);
1798 /* Calculate temporary vectorial force */
1799 tx = _mm_mul_pd(fscal,dx32);
1800 ty = _mm_mul_pd(fscal,dy32);
1801 tz = _mm_mul_pd(fscal,dz32);
1803 /* Update vectorial force */
1804 fix3 = _mm_add_pd(fix3,tx);
1805 fiy3 = _mm_add_pd(fiy3,ty);
1806 fiz3 = _mm_add_pd(fiz3,tz);
1808 fjx2 = _mm_add_pd(fjx2,tx);
1809 fjy2 = _mm_add_pd(fjy2,ty);
1810 fjz2 = _mm_add_pd(fjz2,tz);
1814 /**************************
1815 * CALCULATE INTERACTIONS *
1816 **************************/
1818 if (gmx_mm_any_lt(rsq33,rcutoff2))
1821 /* REACTION-FIELD ELECTROSTATICS */
1822 felec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_mul_pd(rinv33,rinvsq33),krf2));
1824 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
1828 fscal = _mm_and_pd(fscal,cutoff_mask);
1830 /* Calculate temporary vectorial force */
1831 tx = _mm_mul_pd(fscal,dx33);
1832 ty = _mm_mul_pd(fscal,dy33);
1833 tz = _mm_mul_pd(fscal,dz33);
1835 /* Update vectorial force */
1836 fix3 = _mm_add_pd(fix3,tx);
1837 fiy3 = _mm_add_pd(fiy3,ty);
1838 fiz3 = _mm_add_pd(fiz3,tz);
1840 fjx3 = _mm_add_pd(fjx3,tx);
1841 fjy3 = _mm_add_pd(fjy3,ty);
1842 fjz3 = _mm_add_pd(fjz3,tz);
1846 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);
1848 /* Inner loop uses 329 flops */
1851 if(jidx<j_index_end)
1855 j_coord_offsetA = DIM*jnrA;
1857 /* load j atom coordinates */
1858 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1859 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1860 &jy2,&jz2,&jx3,&jy3,&jz3);
1862 /* Calculate displacement vector */
1863 dx00 = _mm_sub_pd(ix0,jx0);
1864 dy00 = _mm_sub_pd(iy0,jy0);
1865 dz00 = _mm_sub_pd(iz0,jz0);
1866 dx11 = _mm_sub_pd(ix1,jx1);
1867 dy11 = _mm_sub_pd(iy1,jy1);
1868 dz11 = _mm_sub_pd(iz1,jz1);
1869 dx12 = _mm_sub_pd(ix1,jx2);
1870 dy12 = _mm_sub_pd(iy1,jy2);
1871 dz12 = _mm_sub_pd(iz1,jz2);
1872 dx13 = _mm_sub_pd(ix1,jx3);
1873 dy13 = _mm_sub_pd(iy1,jy3);
1874 dz13 = _mm_sub_pd(iz1,jz3);
1875 dx21 = _mm_sub_pd(ix2,jx1);
1876 dy21 = _mm_sub_pd(iy2,jy1);
1877 dz21 = _mm_sub_pd(iz2,jz1);
1878 dx22 = _mm_sub_pd(ix2,jx2);
1879 dy22 = _mm_sub_pd(iy2,jy2);
1880 dz22 = _mm_sub_pd(iz2,jz2);
1881 dx23 = _mm_sub_pd(ix2,jx3);
1882 dy23 = _mm_sub_pd(iy2,jy3);
1883 dz23 = _mm_sub_pd(iz2,jz3);
1884 dx31 = _mm_sub_pd(ix3,jx1);
1885 dy31 = _mm_sub_pd(iy3,jy1);
1886 dz31 = _mm_sub_pd(iz3,jz1);
1887 dx32 = _mm_sub_pd(ix3,jx2);
1888 dy32 = _mm_sub_pd(iy3,jy2);
1889 dz32 = _mm_sub_pd(iz3,jz2);
1890 dx33 = _mm_sub_pd(ix3,jx3);
1891 dy33 = _mm_sub_pd(iy3,jy3);
1892 dz33 = _mm_sub_pd(iz3,jz3);
1894 /* Calculate squared distance and things based on it */
1895 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1896 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1897 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1898 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1899 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1900 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1901 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1902 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1903 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1904 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1906 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1907 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1908 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1909 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1910 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1911 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1912 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1913 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1914 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1915 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1917 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1918 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1919 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1920 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1921 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1922 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1923 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1924 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1925 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1926 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1928 fjx0 = _mm_setzero_pd();
1929 fjy0 = _mm_setzero_pd();
1930 fjz0 = _mm_setzero_pd();
1931 fjx1 = _mm_setzero_pd();
1932 fjy1 = _mm_setzero_pd();
1933 fjz1 = _mm_setzero_pd();
1934 fjx2 = _mm_setzero_pd();
1935 fjy2 = _mm_setzero_pd();
1936 fjz2 = _mm_setzero_pd();
1937 fjx3 = _mm_setzero_pd();
1938 fjy3 = _mm_setzero_pd();
1939 fjz3 = _mm_setzero_pd();
1941 /**************************
1942 * CALCULATE INTERACTIONS *
1943 **************************/
1945 if (gmx_mm_any_lt(rsq00,rcutoff2))
1948 r00 = _mm_mul_pd(rsq00,rinv00);
1950 /* LENNARD-JONES DISPERSION/REPULSION */
1952 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1953 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
1954 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
1955 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
1956 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
1958 d = _mm_sub_pd(r00,rswitch);
1959 d = _mm_max_pd(d,_mm_setzero_pd());
1960 d2 = _mm_mul_pd(d,d);
1961 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
1963 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1965 /* Evaluate switch function */
1966 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1967 fvdw = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
1968 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1972 fscal = _mm_and_pd(fscal,cutoff_mask);
1974 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1976 /* Calculate temporary vectorial force */
1977 tx = _mm_mul_pd(fscal,dx00);
1978 ty = _mm_mul_pd(fscal,dy00);
1979 tz = _mm_mul_pd(fscal,dz00);
1981 /* Update vectorial force */
1982 fix0 = _mm_add_pd(fix0,tx);
1983 fiy0 = _mm_add_pd(fiy0,ty);
1984 fiz0 = _mm_add_pd(fiz0,tz);
1986 fjx0 = _mm_add_pd(fjx0,tx);
1987 fjy0 = _mm_add_pd(fjy0,ty);
1988 fjz0 = _mm_add_pd(fjz0,tz);
1992 /**************************
1993 * CALCULATE INTERACTIONS *
1994 **************************/
1996 if (gmx_mm_any_lt(rsq11,rcutoff2))
1999 /* REACTION-FIELD ELECTROSTATICS */
2000 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
2002 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
2006 fscal = _mm_and_pd(fscal,cutoff_mask);
2008 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2010 /* Calculate temporary vectorial force */
2011 tx = _mm_mul_pd(fscal,dx11);
2012 ty = _mm_mul_pd(fscal,dy11);
2013 tz = _mm_mul_pd(fscal,dz11);
2015 /* Update vectorial force */
2016 fix1 = _mm_add_pd(fix1,tx);
2017 fiy1 = _mm_add_pd(fiy1,ty);
2018 fiz1 = _mm_add_pd(fiz1,tz);
2020 fjx1 = _mm_add_pd(fjx1,tx);
2021 fjy1 = _mm_add_pd(fjy1,ty);
2022 fjz1 = _mm_add_pd(fjz1,tz);
2026 /**************************
2027 * CALCULATE INTERACTIONS *
2028 **************************/
2030 if (gmx_mm_any_lt(rsq12,rcutoff2))
2033 /* REACTION-FIELD ELECTROSTATICS */
2034 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
2036 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
2040 fscal = _mm_and_pd(fscal,cutoff_mask);
2042 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2044 /* Calculate temporary vectorial force */
2045 tx = _mm_mul_pd(fscal,dx12);
2046 ty = _mm_mul_pd(fscal,dy12);
2047 tz = _mm_mul_pd(fscal,dz12);
2049 /* Update vectorial force */
2050 fix1 = _mm_add_pd(fix1,tx);
2051 fiy1 = _mm_add_pd(fiy1,ty);
2052 fiz1 = _mm_add_pd(fiz1,tz);
2054 fjx2 = _mm_add_pd(fjx2,tx);
2055 fjy2 = _mm_add_pd(fjy2,ty);
2056 fjz2 = _mm_add_pd(fjz2,tz);
2060 /**************************
2061 * CALCULATE INTERACTIONS *
2062 **************************/
2064 if (gmx_mm_any_lt(rsq13,rcutoff2))
2067 /* REACTION-FIELD ELECTROSTATICS */
2068 felec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_mul_pd(rinv13,rinvsq13),krf2));
2070 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
2074 fscal = _mm_and_pd(fscal,cutoff_mask);
2076 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2078 /* Calculate temporary vectorial force */
2079 tx = _mm_mul_pd(fscal,dx13);
2080 ty = _mm_mul_pd(fscal,dy13);
2081 tz = _mm_mul_pd(fscal,dz13);
2083 /* Update vectorial force */
2084 fix1 = _mm_add_pd(fix1,tx);
2085 fiy1 = _mm_add_pd(fiy1,ty);
2086 fiz1 = _mm_add_pd(fiz1,tz);
2088 fjx3 = _mm_add_pd(fjx3,tx);
2089 fjy3 = _mm_add_pd(fjy3,ty);
2090 fjz3 = _mm_add_pd(fjz3,tz);
2094 /**************************
2095 * CALCULATE INTERACTIONS *
2096 **************************/
2098 if (gmx_mm_any_lt(rsq21,rcutoff2))
2101 /* REACTION-FIELD ELECTROSTATICS */
2102 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
2104 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
2108 fscal = _mm_and_pd(fscal,cutoff_mask);
2110 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2112 /* Calculate temporary vectorial force */
2113 tx = _mm_mul_pd(fscal,dx21);
2114 ty = _mm_mul_pd(fscal,dy21);
2115 tz = _mm_mul_pd(fscal,dz21);
2117 /* Update vectorial force */
2118 fix2 = _mm_add_pd(fix2,tx);
2119 fiy2 = _mm_add_pd(fiy2,ty);
2120 fiz2 = _mm_add_pd(fiz2,tz);
2122 fjx1 = _mm_add_pd(fjx1,tx);
2123 fjy1 = _mm_add_pd(fjy1,ty);
2124 fjz1 = _mm_add_pd(fjz1,tz);
2128 /**************************
2129 * CALCULATE INTERACTIONS *
2130 **************************/
2132 if (gmx_mm_any_lt(rsq22,rcutoff2))
2135 /* REACTION-FIELD ELECTROSTATICS */
2136 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
2138 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
2142 fscal = _mm_and_pd(fscal,cutoff_mask);
2144 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2146 /* Calculate temporary vectorial force */
2147 tx = _mm_mul_pd(fscal,dx22);
2148 ty = _mm_mul_pd(fscal,dy22);
2149 tz = _mm_mul_pd(fscal,dz22);
2151 /* Update vectorial force */
2152 fix2 = _mm_add_pd(fix2,tx);
2153 fiy2 = _mm_add_pd(fiy2,ty);
2154 fiz2 = _mm_add_pd(fiz2,tz);
2156 fjx2 = _mm_add_pd(fjx2,tx);
2157 fjy2 = _mm_add_pd(fjy2,ty);
2158 fjz2 = _mm_add_pd(fjz2,tz);
2162 /**************************
2163 * CALCULATE INTERACTIONS *
2164 **************************/
2166 if (gmx_mm_any_lt(rsq23,rcutoff2))
2169 /* REACTION-FIELD ELECTROSTATICS */
2170 felec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_mul_pd(rinv23,rinvsq23),krf2));
2172 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
2176 fscal = _mm_and_pd(fscal,cutoff_mask);
2178 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2180 /* Calculate temporary vectorial force */
2181 tx = _mm_mul_pd(fscal,dx23);
2182 ty = _mm_mul_pd(fscal,dy23);
2183 tz = _mm_mul_pd(fscal,dz23);
2185 /* Update vectorial force */
2186 fix2 = _mm_add_pd(fix2,tx);
2187 fiy2 = _mm_add_pd(fiy2,ty);
2188 fiz2 = _mm_add_pd(fiz2,tz);
2190 fjx3 = _mm_add_pd(fjx3,tx);
2191 fjy3 = _mm_add_pd(fjy3,ty);
2192 fjz3 = _mm_add_pd(fjz3,tz);
2196 /**************************
2197 * CALCULATE INTERACTIONS *
2198 **************************/
2200 if (gmx_mm_any_lt(rsq31,rcutoff2))
2203 /* REACTION-FIELD ELECTROSTATICS */
2204 felec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_mul_pd(rinv31,rinvsq31),krf2));
2206 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
2210 fscal = _mm_and_pd(fscal,cutoff_mask);
2212 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2214 /* Calculate temporary vectorial force */
2215 tx = _mm_mul_pd(fscal,dx31);
2216 ty = _mm_mul_pd(fscal,dy31);
2217 tz = _mm_mul_pd(fscal,dz31);
2219 /* Update vectorial force */
2220 fix3 = _mm_add_pd(fix3,tx);
2221 fiy3 = _mm_add_pd(fiy3,ty);
2222 fiz3 = _mm_add_pd(fiz3,tz);
2224 fjx1 = _mm_add_pd(fjx1,tx);
2225 fjy1 = _mm_add_pd(fjy1,ty);
2226 fjz1 = _mm_add_pd(fjz1,tz);
2230 /**************************
2231 * CALCULATE INTERACTIONS *
2232 **************************/
2234 if (gmx_mm_any_lt(rsq32,rcutoff2))
2237 /* REACTION-FIELD ELECTROSTATICS */
2238 felec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_mul_pd(rinv32,rinvsq32),krf2));
2240 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
2244 fscal = _mm_and_pd(fscal,cutoff_mask);
2246 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2248 /* Calculate temporary vectorial force */
2249 tx = _mm_mul_pd(fscal,dx32);
2250 ty = _mm_mul_pd(fscal,dy32);
2251 tz = _mm_mul_pd(fscal,dz32);
2253 /* Update vectorial force */
2254 fix3 = _mm_add_pd(fix3,tx);
2255 fiy3 = _mm_add_pd(fiy3,ty);
2256 fiz3 = _mm_add_pd(fiz3,tz);
2258 fjx2 = _mm_add_pd(fjx2,tx);
2259 fjy2 = _mm_add_pd(fjy2,ty);
2260 fjz2 = _mm_add_pd(fjz2,tz);
2264 /**************************
2265 * CALCULATE INTERACTIONS *
2266 **************************/
2268 if (gmx_mm_any_lt(rsq33,rcutoff2))
2271 /* REACTION-FIELD ELECTROSTATICS */
2272 felec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_mul_pd(rinv33,rinvsq33),krf2));
2274 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
2278 fscal = _mm_and_pd(fscal,cutoff_mask);
2280 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2282 /* Calculate temporary vectorial force */
2283 tx = _mm_mul_pd(fscal,dx33);
2284 ty = _mm_mul_pd(fscal,dy33);
2285 tz = _mm_mul_pd(fscal,dz33);
2287 /* Update vectorial force */
2288 fix3 = _mm_add_pd(fix3,tx);
2289 fiy3 = _mm_add_pd(fiy3,ty);
2290 fiz3 = _mm_add_pd(fiz3,tz);
2292 fjx3 = _mm_add_pd(fjx3,tx);
2293 fjy3 = _mm_add_pd(fjy3,ty);
2294 fjz3 = _mm_add_pd(fjz3,tz);
2298 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2300 /* Inner loop uses 329 flops */
2303 /* End of innermost loop */
2305 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2306 f+i_coord_offset,fshift+i_shift_offset);
2308 /* Increment number of inner iterations */
2309 inneriter += j_index_end - j_index_start;
2311 /* Outer loop uses 24 flops */
2314 /* Increment number of outer iterations */
2317 /* Update outer/inner flops */
2319 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*329);