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36 * Note: this file was generated by the GROMACS sse2_double kernel generator.
42 #include "../nb_kernel.h"
43 #include "gromacs/legacyheaders/types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "gromacs/legacyheaders/nrnb.h"
47 #include "gromacs/simd/math_x86_sse2_double.h"
48 #include "kernelutil_x86_sse2_double.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSw_GeomW3W3_VF_sse2_double
52 * Electrostatics interaction: ReactionField
53 * VdW interaction: LennardJones
54 * Geometry: Water3-Water3
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecRFCut_VdwLJSw_GeomW3W3_VF_sse2_double
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
75 int j_coord_offsetA,j_coord_offsetB;
76 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
78 real *shiftvec,*fshift,*x,*f;
79 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
81 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
83 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
85 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
86 int vdwjidx0A,vdwjidx0B;
87 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
88 int vdwjidx1A,vdwjidx1B;
89 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
90 int vdwjidx2A,vdwjidx2B;
91 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
92 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
93 __m128d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
94 __m128d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
95 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
96 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
97 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
98 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
99 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
100 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
101 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
104 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
107 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
108 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
109 __m128d rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
110 real rswitch_scalar,d_scalar;
111 __m128d dummy_mask,cutoff_mask;
112 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
113 __m128d one = _mm_set1_pd(1.0);
114 __m128d two = _mm_set1_pd(2.0);
120 jindex = nlist->jindex;
122 shiftidx = nlist->shift;
124 shiftvec = fr->shift_vec[0];
125 fshift = fr->fshift[0];
126 facel = _mm_set1_pd(fr->epsfac);
127 charge = mdatoms->chargeA;
128 krf = _mm_set1_pd(fr->ic->k_rf);
129 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
130 crf = _mm_set1_pd(fr->ic->c_rf);
131 nvdwtype = fr->ntype;
133 vdwtype = mdatoms->typeA;
135 /* Setup water-specific parameters */
136 inr = nlist->iinr[0];
137 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
138 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
139 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
140 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
142 jq0 = _mm_set1_pd(charge[inr+0]);
143 jq1 = _mm_set1_pd(charge[inr+1]);
144 jq2 = _mm_set1_pd(charge[inr+2]);
145 vdwjidx0A = 2*vdwtype[inr+0];
146 qq00 = _mm_mul_pd(iq0,jq0);
147 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
148 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
149 qq01 = _mm_mul_pd(iq0,jq1);
150 qq02 = _mm_mul_pd(iq0,jq2);
151 qq10 = _mm_mul_pd(iq1,jq0);
152 qq11 = _mm_mul_pd(iq1,jq1);
153 qq12 = _mm_mul_pd(iq1,jq2);
154 qq20 = _mm_mul_pd(iq2,jq0);
155 qq21 = _mm_mul_pd(iq2,jq1);
156 qq22 = _mm_mul_pd(iq2,jq2);
158 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
159 rcutoff_scalar = fr->rcoulomb;
160 rcutoff = _mm_set1_pd(rcutoff_scalar);
161 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
163 rswitch_scalar = fr->rvdw_switch;
164 rswitch = _mm_set1_pd(rswitch_scalar);
165 /* Setup switch parameters */
166 d_scalar = rcutoff_scalar-rswitch_scalar;
167 d = _mm_set1_pd(d_scalar);
168 swV3 = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
169 swV4 = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
170 swV5 = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
171 swF2 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
172 swF3 = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
173 swF4 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
175 /* Avoid stupid compiler warnings */
183 /* Start outer loop over neighborlists */
184 for(iidx=0; iidx<nri; iidx++)
186 /* Load shift vector for this list */
187 i_shift_offset = DIM*shiftidx[iidx];
189 /* Load limits for loop over neighbors */
190 j_index_start = jindex[iidx];
191 j_index_end = jindex[iidx+1];
193 /* Get outer coordinate index */
195 i_coord_offset = DIM*inr;
197 /* Load i particle coords and add shift vector */
198 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
199 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
201 fix0 = _mm_setzero_pd();
202 fiy0 = _mm_setzero_pd();
203 fiz0 = _mm_setzero_pd();
204 fix1 = _mm_setzero_pd();
205 fiy1 = _mm_setzero_pd();
206 fiz1 = _mm_setzero_pd();
207 fix2 = _mm_setzero_pd();
208 fiy2 = _mm_setzero_pd();
209 fiz2 = _mm_setzero_pd();
211 /* Reset potential sums */
212 velecsum = _mm_setzero_pd();
213 vvdwsum = _mm_setzero_pd();
215 /* Start inner kernel loop */
216 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
219 /* Get j neighbor index, and coordinate index */
222 j_coord_offsetA = DIM*jnrA;
223 j_coord_offsetB = DIM*jnrB;
225 /* load j atom coordinates */
226 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
227 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
229 /* Calculate displacement vector */
230 dx00 = _mm_sub_pd(ix0,jx0);
231 dy00 = _mm_sub_pd(iy0,jy0);
232 dz00 = _mm_sub_pd(iz0,jz0);
233 dx01 = _mm_sub_pd(ix0,jx1);
234 dy01 = _mm_sub_pd(iy0,jy1);
235 dz01 = _mm_sub_pd(iz0,jz1);
236 dx02 = _mm_sub_pd(ix0,jx2);
237 dy02 = _mm_sub_pd(iy0,jy2);
238 dz02 = _mm_sub_pd(iz0,jz2);
239 dx10 = _mm_sub_pd(ix1,jx0);
240 dy10 = _mm_sub_pd(iy1,jy0);
241 dz10 = _mm_sub_pd(iz1,jz0);
242 dx11 = _mm_sub_pd(ix1,jx1);
243 dy11 = _mm_sub_pd(iy1,jy1);
244 dz11 = _mm_sub_pd(iz1,jz1);
245 dx12 = _mm_sub_pd(ix1,jx2);
246 dy12 = _mm_sub_pd(iy1,jy2);
247 dz12 = _mm_sub_pd(iz1,jz2);
248 dx20 = _mm_sub_pd(ix2,jx0);
249 dy20 = _mm_sub_pd(iy2,jy0);
250 dz20 = _mm_sub_pd(iz2,jz0);
251 dx21 = _mm_sub_pd(ix2,jx1);
252 dy21 = _mm_sub_pd(iy2,jy1);
253 dz21 = _mm_sub_pd(iz2,jz1);
254 dx22 = _mm_sub_pd(ix2,jx2);
255 dy22 = _mm_sub_pd(iy2,jy2);
256 dz22 = _mm_sub_pd(iz2,jz2);
258 /* Calculate squared distance and things based on it */
259 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
260 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
261 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
262 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
263 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
264 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
265 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
266 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
267 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
269 rinv00 = gmx_mm_invsqrt_pd(rsq00);
270 rinv01 = gmx_mm_invsqrt_pd(rsq01);
271 rinv02 = gmx_mm_invsqrt_pd(rsq02);
272 rinv10 = gmx_mm_invsqrt_pd(rsq10);
273 rinv11 = gmx_mm_invsqrt_pd(rsq11);
274 rinv12 = gmx_mm_invsqrt_pd(rsq12);
275 rinv20 = gmx_mm_invsqrt_pd(rsq20);
276 rinv21 = gmx_mm_invsqrt_pd(rsq21);
277 rinv22 = gmx_mm_invsqrt_pd(rsq22);
279 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
280 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
281 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
282 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
283 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
284 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
285 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
286 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
287 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
289 fjx0 = _mm_setzero_pd();
290 fjy0 = _mm_setzero_pd();
291 fjz0 = _mm_setzero_pd();
292 fjx1 = _mm_setzero_pd();
293 fjy1 = _mm_setzero_pd();
294 fjz1 = _mm_setzero_pd();
295 fjx2 = _mm_setzero_pd();
296 fjy2 = _mm_setzero_pd();
297 fjz2 = _mm_setzero_pd();
299 /**************************
300 * CALCULATE INTERACTIONS *
301 **************************/
303 if (gmx_mm_any_lt(rsq00,rcutoff2))
306 r00 = _mm_mul_pd(rsq00,rinv00);
308 /* REACTION-FIELD ELECTROSTATICS */
309 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
310 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
312 /* LENNARD-JONES DISPERSION/REPULSION */
314 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
315 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
316 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
317 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
318 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
320 d = _mm_sub_pd(r00,rswitch);
321 d = _mm_max_pd(d,_mm_setzero_pd());
322 d2 = _mm_mul_pd(d,d);
323 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
325 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
327 /* Evaluate switch function */
328 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
329 fvdw = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
330 vvdw = _mm_mul_pd(vvdw,sw);
331 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
333 /* Update potential sum for this i atom from the interaction with this j atom. */
334 velec = _mm_and_pd(velec,cutoff_mask);
335 velecsum = _mm_add_pd(velecsum,velec);
336 vvdw = _mm_and_pd(vvdw,cutoff_mask);
337 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
339 fscal = _mm_add_pd(felec,fvdw);
341 fscal = _mm_and_pd(fscal,cutoff_mask);
343 /* Calculate temporary vectorial force */
344 tx = _mm_mul_pd(fscal,dx00);
345 ty = _mm_mul_pd(fscal,dy00);
346 tz = _mm_mul_pd(fscal,dz00);
348 /* Update vectorial force */
349 fix0 = _mm_add_pd(fix0,tx);
350 fiy0 = _mm_add_pd(fiy0,ty);
351 fiz0 = _mm_add_pd(fiz0,tz);
353 fjx0 = _mm_add_pd(fjx0,tx);
354 fjy0 = _mm_add_pd(fjy0,ty);
355 fjz0 = _mm_add_pd(fjz0,tz);
359 /**************************
360 * CALCULATE INTERACTIONS *
361 **************************/
363 if (gmx_mm_any_lt(rsq01,rcutoff2))
366 /* REACTION-FIELD ELECTROSTATICS */
367 velec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_add_pd(rinv01,_mm_mul_pd(krf,rsq01)),crf));
368 felec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
370 cutoff_mask = _mm_cmplt_pd(rsq01,rcutoff2);
372 /* Update potential sum for this i atom from the interaction with this j atom. */
373 velec = _mm_and_pd(velec,cutoff_mask);
374 velecsum = _mm_add_pd(velecsum,velec);
378 fscal = _mm_and_pd(fscal,cutoff_mask);
380 /* Calculate temporary vectorial force */
381 tx = _mm_mul_pd(fscal,dx01);
382 ty = _mm_mul_pd(fscal,dy01);
383 tz = _mm_mul_pd(fscal,dz01);
385 /* Update vectorial force */
386 fix0 = _mm_add_pd(fix0,tx);
387 fiy0 = _mm_add_pd(fiy0,ty);
388 fiz0 = _mm_add_pd(fiz0,tz);
390 fjx1 = _mm_add_pd(fjx1,tx);
391 fjy1 = _mm_add_pd(fjy1,ty);
392 fjz1 = _mm_add_pd(fjz1,tz);
396 /**************************
397 * CALCULATE INTERACTIONS *
398 **************************/
400 if (gmx_mm_any_lt(rsq02,rcutoff2))
403 /* REACTION-FIELD ELECTROSTATICS */
404 velec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_add_pd(rinv02,_mm_mul_pd(krf,rsq02)),crf));
405 felec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
407 cutoff_mask = _mm_cmplt_pd(rsq02,rcutoff2);
409 /* Update potential sum for this i atom from the interaction with this j atom. */
410 velec = _mm_and_pd(velec,cutoff_mask);
411 velecsum = _mm_add_pd(velecsum,velec);
415 fscal = _mm_and_pd(fscal,cutoff_mask);
417 /* Calculate temporary vectorial force */
418 tx = _mm_mul_pd(fscal,dx02);
419 ty = _mm_mul_pd(fscal,dy02);
420 tz = _mm_mul_pd(fscal,dz02);
422 /* Update vectorial force */
423 fix0 = _mm_add_pd(fix0,tx);
424 fiy0 = _mm_add_pd(fiy0,ty);
425 fiz0 = _mm_add_pd(fiz0,tz);
427 fjx2 = _mm_add_pd(fjx2,tx);
428 fjy2 = _mm_add_pd(fjy2,ty);
429 fjz2 = _mm_add_pd(fjz2,tz);
433 /**************************
434 * CALCULATE INTERACTIONS *
435 **************************/
437 if (gmx_mm_any_lt(rsq10,rcutoff2))
440 /* REACTION-FIELD ELECTROSTATICS */
441 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
442 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
444 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
446 /* Update potential sum for this i atom from the interaction with this j atom. */
447 velec = _mm_and_pd(velec,cutoff_mask);
448 velecsum = _mm_add_pd(velecsum,velec);
452 fscal = _mm_and_pd(fscal,cutoff_mask);
454 /* Calculate temporary vectorial force */
455 tx = _mm_mul_pd(fscal,dx10);
456 ty = _mm_mul_pd(fscal,dy10);
457 tz = _mm_mul_pd(fscal,dz10);
459 /* Update vectorial force */
460 fix1 = _mm_add_pd(fix1,tx);
461 fiy1 = _mm_add_pd(fiy1,ty);
462 fiz1 = _mm_add_pd(fiz1,tz);
464 fjx0 = _mm_add_pd(fjx0,tx);
465 fjy0 = _mm_add_pd(fjy0,ty);
466 fjz0 = _mm_add_pd(fjz0,tz);
470 /**************************
471 * CALCULATE INTERACTIONS *
472 **************************/
474 if (gmx_mm_any_lt(rsq11,rcutoff2))
477 /* REACTION-FIELD ELECTROSTATICS */
478 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_add_pd(rinv11,_mm_mul_pd(krf,rsq11)),crf));
479 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
481 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
483 /* Update potential sum for this i atom from the interaction with this j atom. */
484 velec = _mm_and_pd(velec,cutoff_mask);
485 velecsum = _mm_add_pd(velecsum,velec);
489 fscal = _mm_and_pd(fscal,cutoff_mask);
491 /* Calculate temporary vectorial force */
492 tx = _mm_mul_pd(fscal,dx11);
493 ty = _mm_mul_pd(fscal,dy11);
494 tz = _mm_mul_pd(fscal,dz11);
496 /* Update vectorial force */
497 fix1 = _mm_add_pd(fix1,tx);
498 fiy1 = _mm_add_pd(fiy1,ty);
499 fiz1 = _mm_add_pd(fiz1,tz);
501 fjx1 = _mm_add_pd(fjx1,tx);
502 fjy1 = _mm_add_pd(fjy1,ty);
503 fjz1 = _mm_add_pd(fjz1,tz);
507 /**************************
508 * CALCULATE INTERACTIONS *
509 **************************/
511 if (gmx_mm_any_lt(rsq12,rcutoff2))
514 /* REACTION-FIELD ELECTROSTATICS */
515 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_add_pd(rinv12,_mm_mul_pd(krf,rsq12)),crf));
516 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
518 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
520 /* Update potential sum for this i atom from the interaction with this j atom. */
521 velec = _mm_and_pd(velec,cutoff_mask);
522 velecsum = _mm_add_pd(velecsum,velec);
526 fscal = _mm_and_pd(fscal,cutoff_mask);
528 /* Calculate temporary vectorial force */
529 tx = _mm_mul_pd(fscal,dx12);
530 ty = _mm_mul_pd(fscal,dy12);
531 tz = _mm_mul_pd(fscal,dz12);
533 /* Update vectorial force */
534 fix1 = _mm_add_pd(fix1,tx);
535 fiy1 = _mm_add_pd(fiy1,ty);
536 fiz1 = _mm_add_pd(fiz1,tz);
538 fjx2 = _mm_add_pd(fjx2,tx);
539 fjy2 = _mm_add_pd(fjy2,ty);
540 fjz2 = _mm_add_pd(fjz2,tz);
544 /**************************
545 * CALCULATE INTERACTIONS *
546 **************************/
548 if (gmx_mm_any_lt(rsq20,rcutoff2))
551 /* REACTION-FIELD ELECTROSTATICS */
552 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
553 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
555 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
557 /* Update potential sum for this i atom from the interaction with this j atom. */
558 velec = _mm_and_pd(velec,cutoff_mask);
559 velecsum = _mm_add_pd(velecsum,velec);
563 fscal = _mm_and_pd(fscal,cutoff_mask);
565 /* Calculate temporary vectorial force */
566 tx = _mm_mul_pd(fscal,dx20);
567 ty = _mm_mul_pd(fscal,dy20);
568 tz = _mm_mul_pd(fscal,dz20);
570 /* Update vectorial force */
571 fix2 = _mm_add_pd(fix2,tx);
572 fiy2 = _mm_add_pd(fiy2,ty);
573 fiz2 = _mm_add_pd(fiz2,tz);
575 fjx0 = _mm_add_pd(fjx0,tx);
576 fjy0 = _mm_add_pd(fjy0,ty);
577 fjz0 = _mm_add_pd(fjz0,tz);
581 /**************************
582 * CALCULATE INTERACTIONS *
583 **************************/
585 if (gmx_mm_any_lt(rsq21,rcutoff2))
588 /* REACTION-FIELD ELECTROSTATICS */
589 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_add_pd(rinv21,_mm_mul_pd(krf,rsq21)),crf));
590 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
592 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
594 /* Update potential sum for this i atom from the interaction with this j atom. */
595 velec = _mm_and_pd(velec,cutoff_mask);
596 velecsum = _mm_add_pd(velecsum,velec);
600 fscal = _mm_and_pd(fscal,cutoff_mask);
602 /* Calculate temporary vectorial force */
603 tx = _mm_mul_pd(fscal,dx21);
604 ty = _mm_mul_pd(fscal,dy21);
605 tz = _mm_mul_pd(fscal,dz21);
607 /* Update vectorial force */
608 fix2 = _mm_add_pd(fix2,tx);
609 fiy2 = _mm_add_pd(fiy2,ty);
610 fiz2 = _mm_add_pd(fiz2,tz);
612 fjx1 = _mm_add_pd(fjx1,tx);
613 fjy1 = _mm_add_pd(fjy1,ty);
614 fjz1 = _mm_add_pd(fjz1,tz);
618 /**************************
619 * CALCULATE INTERACTIONS *
620 **************************/
622 if (gmx_mm_any_lt(rsq22,rcutoff2))
625 /* REACTION-FIELD ELECTROSTATICS */
626 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_add_pd(rinv22,_mm_mul_pd(krf,rsq22)),crf));
627 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
629 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
631 /* Update potential sum for this i atom from the interaction with this j atom. */
632 velec = _mm_and_pd(velec,cutoff_mask);
633 velecsum = _mm_add_pd(velecsum,velec);
637 fscal = _mm_and_pd(fscal,cutoff_mask);
639 /* Calculate temporary vectorial force */
640 tx = _mm_mul_pd(fscal,dx22);
641 ty = _mm_mul_pd(fscal,dy22);
642 tz = _mm_mul_pd(fscal,dz22);
644 /* Update vectorial force */
645 fix2 = _mm_add_pd(fix2,tx);
646 fiy2 = _mm_add_pd(fiy2,ty);
647 fiz2 = _mm_add_pd(fiz2,tz);
649 fjx2 = _mm_add_pd(fjx2,tx);
650 fjy2 = _mm_add_pd(fjy2,ty);
651 fjz2 = _mm_add_pd(fjz2,tz);
655 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
657 /* Inner loop uses 358 flops */
664 j_coord_offsetA = DIM*jnrA;
666 /* load j atom coordinates */
667 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
668 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
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 dx01 = _mm_sub_pd(ix0,jx1);
675 dy01 = _mm_sub_pd(iy0,jy1);
676 dz01 = _mm_sub_pd(iz0,jz1);
677 dx02 = _mm_sub_pd(ix0,jx2);
678 dy02 = _mm_sub_pd(iy0,jy2);
679 dz02 = _mm_sub_pd(iz0,jz2);
680 dx10 = _mm_sub_pd(ix1,jx0);
681 dy10 = _mm_sub_pd(iy1,jy0);
682 dz10 = _mm_sub_pd(iz1,jz0);
683 dx11 = _mm_sub_pd(ix1,jx1);
684 dy11 = _mm_sub_pd(iy1,jy1);
685 dz11 = _mm_sub_pd(iz1,jz1);
686 dx12 = _mm_sub_pd(ix1,jx2);
687 dy12 = _mm_sub_pd(iy1,jy2);
688 dz12 = _mm_sub_pd(iz1,jz2);
689 dx20 = _mm_sub_pd(ix2,jx0);
690 dy20 = _mm_sub_pd(iy2,jy0);
691 dz20 = _mm_sub_pd(iz2,jz0);
692 dx21 = _mm_sub_pd(ix2,jx1);
693 dy21 = _mm_sub_pd(iy2,jy1);
694 dz21 = _mm_sub_pd(iz2,jz1);
695 dx22 = _mm_sub_pd(ix2,jx2);
696 dy22 = _mm_sub_pd(iy2,jy2);
697 dz22 = _mm_sub_pd(iz2,jz2);
699 /* Calculate squared distance and things based on it */
700 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
701 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
702 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
703 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
704 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
705 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
706 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
707 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
708 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
710 rinv00 = gmx_mm_invsqrt_pd(rsq00);
711 rinv01 = gmx_mm_invsqrt_pd(rsq01);
712 rinv02 = gmx_mm_invsqrt_pd(rsq02);
713 rinv10 = gmx_mm_invsqrt_pd(rsq10);
714 rinv11 = gmx_mm_invsqrt_pd(rsq11);
715 rinv12 = gmx_mm_invsqrt_pd(rsq12);
716 rinv20 = gmx_mm_invsqrt_pd(rsq20);
717 rinv21 = gmx_mm_invsqrt_pd(rsq21);
718 rinv22 = gmx_mm_invsqrt_pd(rsq22);
720 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
721 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
722 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
723 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
724 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
725 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
726 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
727 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
728 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
730 fjx0 = _mm_setzero_pd();
731 fjy0 = _mm_setzero_pd();
732 fjz0 = _mm_setzero_pd();
733 fjx1 = _mm_setzero_pd();
734 fjy1 = _mm_setzero_pd();
735 fjz1 = _mm_setzero_pd();
736 fjx2 = _mm_setzero_pd();
737 fjy2 = _mm_setzero_pd();
738 fjz2 = _mm_setzero_pd();
740 /**************************
741 * CALCULATE INTERACTIONS *
742 **************************/
744 if (gmx_mm_any_lt(rsq00,rcutoff2))
747 r00 = _mm_mul_pd(rsq00,rinv00);
749 /* REACTION-FIELD ELECTROSTATICS */
750 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
751 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
753 /* LENNARD-JONES DISPERSION/REPULSION */
755 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
756 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
757 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
758 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
759 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
761 d = _mm_sub_pd(r00,rswitch);
762 d = _mm_max_pd(d,_mm_setzero_pd());
763 d2 = _mm_mul_pd(d,d);
764 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)))))));
766 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
768 /* Evaluate switch function */
769 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
770 fvdw = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
771 vvdw = _mm_mul_pd(vvdw,sw);
772 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
774 /* Update potential sum for this i atom from the interaction with this j atom. */
775 velec = _mm_and_pd(velec,cutoff_mask);
776 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
777 velecsum = _mm_add_pd(velecsum,velec);
778 vvdw = _mm_and_pd(vvdw,cutoff_mask);
779 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
780 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
782 fscal = _mm_add_pd(felec,fvdw);
784 fscal = _mm_and_pd(fscal,cutoff_mask);
786 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
788 /* Calculate temporary vectorial force */
789 tx = _mm_mul_pd(fscal,dx00);
790 ty = _mm_mul_pd(fscal,dy00);
791 tz = _mm_mul_pd(fscal,dz00);
793 /* Update vectorial force */
794 fix0 = _mm_add_pd(fix0,tx);
795 fiy0 = _mm_add_pd(fiy0,ty);
796 fiz0 = _mm_add_pd(fiz0,tz);
798 fjx0 = _mm_add_pd(fjx0,tx);
799 fjy0 = _mm_add_pd(fjy0,ty);
800 fjz0 = _mm_add_pd(fjz0,tz);
804 /**************************
805 * CALCULATE INTERACTIONS *
806 **************************/
808 if (gmx_mm_any_lt(rsq01,rcutoff2))
811 /* REACTION-FIELD ELECTROSTATICS */
812 velec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_add_pd(rinv01,_mm_mul_pd(krf,rsq01)),crf));
813 felec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
815 cutoff_mask = _mm_cmplt_pd(rsq01,rcutoff2);
817 /* Update potential sum for this i atom from the interaction with this j atom. */
818 velec = _mm_and_pd(velec,cutoff_mask);
819 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
820 velecsum = _mm_add_pd(velecsum,velec);
824 fscal = _mm_and_pd(fscal,cutoff_mask);
826 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
828 /* Calculate temporary vectorial force */
829 tx = _mm_mul_pd(fscal,dx01);
830 ty = _mm_mul_pd(fscal,dy01);
831 tz = _mm_mul_pd(fscal,dz01);
833 /* Update vectorial force */
834 fix0 = _mm_add_pd(fix0,tx);
835 fiy0 = _mm_add_pd(fiy0,ty);
836 fiz0 = _mm_add_pd(fiz0,tz);
838 fjx1 = _mm_add_pd(fjx1,tx);
839 fjy1 = _mm_add_pd(fjy1,ty);
840 fjz1 = _mm_add_pd(fjz1,tz);
844 /**************************
845 * CALCULATE INTERACTIONS *
846 **************************/
848 if (gmx_mm_any_lt(rsq02,rcutoff2))
851 /* REACTION-FIELD ELECTROSTATICS */
852 velec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_add_pd(rinv02,_mm_mul_pd(krf,rsq02)),crf));
853 felec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
855 cutoff_mask = _mm_cmplt_pd(rsq02,rcutoff2);
857 /* Update potential sum for this i atom from the interaction with this j atom. */
858 velec = _mm_and_pd(velec,cutoff_mask);
859 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
860 velecsum = _mm_add_pd(velecsum,velec);
864 fscal = _mm_and_pd(fscal,cutoff_mask);
866 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
868 /* Calculate temporary vectorial force */
869 tx = _mm_mul_pd(fscal,dx02);
870 ty = _mm_mul_pd(fscal,dy02);
871 tz = _mm_mul_pd(fscal,dz02);
873 /* Update vectorial force */
874 fix0 = _mm_add_pd(fix0,tx);
875 fiy0 = _mm_add_pd(fiy0,ty);
876 fiz0 = _mm_add_pd(fiz0,tz);
878 fjx2 = _mm_add_pd(fjx2,tx);
879 fjy2 = _mm_add_pd(fjy2,ty);
880 fjz2 = _mm_add_pd(fjz2,tz);
884 /**************************
885 * CALCULATE INTERACTIONS *
886 **************************/
888 if (gmx_mm_any_lt(rsq10,rcutoff2))
891 /* REACTION-FIELD ELECTROSTATICS */
892 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
893 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
895 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
897 /* Update potential sum for this i atom from the interaction with this j atom. */
898 velec = _mm_and_pd(velec,cutoff_mask);
899 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
900 velecsum = _mm_add_pd(velecsum,velec);
904 fscal = _mm_and_pd(fscal,cutoff_mask);
906 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
908 /* Calculate temporary vectorial force */
909 tx = _mm_mul_pd(fscal,dx10);
910 ty = _mm_mul_pd(fscal,dy10);
911 tz = _mm_mul_pd(fscal,dz10);
913 /* Update vectorial force */
914 fix1 = _mm_add_pd(fix1,tx);
915 fiy1 = _mm_add_pd(fiy1,ty);
916 fiz1 = _mm_add_pd(fiz1,tz);
918 fjx0 = _mm_add_pd(fjx0,tx);
919 fjy0 = _mm_add_pd(fjy0,ty);
920 fjz0 = _mm_add_pd(fjz0,tz);
924 /**************************
925 * CALCULATE INTERACTIONS *
926 **************************/
928 if (gmx_mm_any_lt(rsq11,rcutoff2))
931 /* REACTION-FIELD ELECTROSTATICS */
932 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_add_pd(rinv11,_mm_mul_pd(krf,rsq11)),crf));
933 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
935 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
937 /* Update potential sum for this i atom from the interaction with this j atom. */
938 velec = _mm_and_pd(velec,cutoff_mask);
939 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
940 velecsum = _mm_add_pd(velecsum,velec);
944 fscal = _mm_and_pd(fscal,cutoff_mask);
946 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
948 /* Calculate temporary vectorial force */
949 tx = _mm_mul_pd(fscal,dx11);
950 ty = _mm_mul_pd(fscal,dy11);
951 tz = _mm_mul_pd(fscal,dz11);
953 /* Update vectorial force */
954 fix1 = _mm_add_pd(fix1,tx);
955 fiy1 = _mm_add_pd(fiy1,ty);
956 fiz1 = _mm_add_pd(fiz1,tz);
958 fjx1 = _mm_add_pd(fjx1,tx);
959 fjy1 = _mm_add_pd(fjy1,ty);
960 fjz1 = _mm_add_pd(fjz1,tz);
964 /**************************
965 * CALCULATE INTERACTIONS *
966 **************************/
968 if (gmx_mm_any_lt(rsq12,rcutoff2))
971 /* REACTION-FIELD ELECTROSTATICS */
972 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_add_pd(rinv12,_mm_mul_pd(krf,rsq12)),crf));
973 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
975 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
977 /* Update potential sum for this i atom from the interaction with this j atom. */
978 velec = _mm_and_pd(velec,cutoff_mask);
979 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
980 velecsum = _mm_add_pd(velecsum,velec);
984 fscal = _mm_and_pd(fscal,cutoff_mask);
986 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
988 /* Calculate temporary vectorial force */
989 tx = _mm_mul_pd(fscal,dx12);
990 ty = _mm_mul_pd(fscal,dy12);
991 tz = _mm_mul_pd(fscal,dz12);
993 /* Update vectorial force */
994 fix1 = _mm_add_pd(fix1,tx);
995 fiy1 = _mm_add_pd(fiy1,ty);
996 fiz1 = _mm_add_pd(fiz1,tz);
998 fjx2 = _mm_add_pd(fjx2,tx);
999 fjy2 = _mm_add_pd(fjy2,ty);
1000 fjz2 = _mm_add_pd(fjz2,tz);
1004 /**************************
1005 * CALCULATE INTERACTIONS *
1006 **************************/
1008 if (gmx_mm_any_lt(rsq20,rcutoff2))
1011 /* REACTION-FIELD ELECTROSTATICS */
1012 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
1013 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
1015 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
1017 /* Update potential sum for this i atom from the interaction with this j atom. */
1018 velec = _mm_and_pd(velec,cutoff_mask);
1019 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1020 velecsum = _mm_add_pd(velecsum,velec);
1024 fscal = _mm_and_pd(fscal,cutoff_mask);
1026 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1028 /* Calculate temporary vectorial force */
1029 tx = _mm_mul_pd(fscal,dx20);
1030 ty = _mm_mul_pd(fscal,dy20);
1031 tz = _mm_mul_pd(fscal,dz20);
1033 /* Update vectorial force */
1034 fix2 = _mm_add_pd(fix2,tx);
1035 fiy2 = _mm_add_pd(fiy2,ty);
1036 fiz2 = _mm_add_pd(fiz2,tz);
1038 fjx0 = _mm_add_pd(fjx0,tx);
1039 fjy0 = _mm_add_pd(fjy0,ty);
1040 fjz0 = _mm_add_pd(fjz0,tz);
1044 /**************************
1045 * CALCULATE INTERACTIONS *
1046 **************************/
1048 if (gmx_mm_any_lt(rsq21,rcutoff2))
1051 /* REACTION-FIELD ELECTROSTATICS */
1052 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_add_pd(rinv21,_mm_mul_pd(krf,rsq21)),crf));
1053 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
1055 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
1057 /* Update potential sum for this i atom from the interaction with this j atom. */
1058 velec = _mm_and_pd(velec,cutoff_mask);
1059 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1060 velecsum = _mm_add_pd(velecsum,velec);
1064 fscal = _mm_and_pd(fscal,cutoff_mask);
1066 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1068 /* Calculate temporary vectorial force */
1069 tx = _mm_mul_pd(fscal,dx21);
1070 ty = _mm_mul_pd(fscal,dy21);
1071 tz = _mm_mul_pd(fscal,dz21);
1073 /* Update vectorial force */
1074 fix2 = _mm_add_pd(fix2,tx);
1075 fiy2 = _mm_add_pd(fiy2,ty);
1076 fiz2 = _mm_add_pd(fiz2,tz);
1078 fjx1 = _mm_add_pd(fjx1,tx);
1079 fjy1 = _mm_add_pd(fjy1,ty);
1080 fjz1 = _mm_add_pd(fjz1,tz);
1084 /**************************
1085 * CALCULATE INTERACTIONS *
1086 **************************/
1088 if (gmx_mm_any_lt(rsq22,rcutoff2))
1091 /* REACTION-FIELD ELECTROSTATICS */
1092 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_add_pd(rinv22,_mm_mul_pd(krf,rsq22)),crf));
1093 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
1095 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1097 /* Update potential sum for this i atom from the interaction with this j atom. */
1098 velec = _mm_and_pd(velec,cutoff_mask);
1099 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1100 velecsum = _mm_add_pd(velecsum,velec);
1104 fscal = _mm_and_pd(fscal,cutoff_mask);
1106 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1108 /* Calculate temporary vectorial force */
1109 tx = _mm_mul_pd(fscal,dx22);
1110 ty = _mm_mul_pd(fscal,dy22);
1111 tz = _mm_mul_pd(fscal,dz22);
1113 /* Update vectorial force */
1114 fix2 = _mm_add_pd(fix2,tx);
1115 fiy2 = _mm_add_pd(fiy2,ty);
1116 fiz2 = _mm_add_pd(fiz2,tz);
1118 fjx2 = _mm_add_pd(fjx2,tx);
1119 fjy2 = _mm_add_pd(fjy2,ty);
1120 fjz2 = _mm_add_pd(fjz2,tz);
1124 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1126 /* Inner loop uses 358 flops */
1129 /* End of innermost loop */
1131 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1132 f+i_coord_offset,fshift+i_shift_offset);
1135 /* Update potential energies */
1136 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1137 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1139 /* Increment number of inner iterations */
1140 inneriter += j_index_end - j_index_start;
1142 /* Outer loop uses 20 flops */
1145 /* Increment number of outer iterations */
1148 /* Update outer/inner flops */
1150 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*358);
1153 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSw_GeomW3W3_F_sse2_double
1154 * Electrostatics interaction: ReactionField
1155 * VdW interaction: LennardJones
1156 * Geometry: Water3-Water3
1157 * Calculate force/pot: Force
1160 nb_kernel_ElecRFCut_VdwLJSw_GeomW3W3_F_sse2_double
1161 (t_nblist * gmx_restrict nlist,
1162 rvec * gmx_restrict xx,
1163 rvec * gmx_restrict ff,
1164 t_forcerec * gmx_restrict fr,
1165 t_mdatoms * gmx_restrict mdatoms,
1166 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1167 t_nrnb * gmx_restrict nrnb)
1169 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1170 * just 0 for non-waters.
1171 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1172 * jnr indices corresponding to data put in the four positions in the SIMD register.
1174 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1175 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1177 int j_coord_offsetA,j_coord_offsetB;
1178 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1179 real rcutoff_scalar;
1180 real *shiftvec,*fshift,*x,*f;
1181 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1183 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1185 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1187 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1188 int vdwjidx0A,vdwjidx0B;
1189 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1190 int vdwjidx1A,vdwjidx1B;
1191 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1192 int vdwjidx2A,vdwjidx2B;
1193 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1194 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1195 __m128d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1196 __m128d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1197 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1198 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1199 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1200 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1201 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1202 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1203 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
1206 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1209 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
1210 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
1211 __m128d rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
1212 real rswitch_scalar,d_scalar;
1213 __m128d dummy_mask,cutoff_mask;
1214 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1215 __m128d one = _mm_set1_pd(1.0);
1216 __m128d two = _mm_set1_pd(2.0);
1222 jindex = nlist->jindex;
1224 shiftidx = nlist->shift;
1226 shiftvec = fr->shift_vec[0];
1227 fshift = fr->fshift[0];
1228 facel = _mm_set1_pd(fr->epsfac);
1229 charge = mdatoms->chargeA;
1230 krf = _mm_set1_pd(fr->ic->k_rf);
1231 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
1232 crf = _mm_set1_pd(fr->ic->c_rf);
1233 nvdwtype = fr->ntype;
1234 vdwparam = fr->nbfp;
1235 vdwtype = mdatoms->typeA;
1237 /* Setup water-specific parameters */
1238 inr = nlist->iinr[0];
1239 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
1240 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1241 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1242 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1244 jq0 = _mm_set1_pd(charge[inr+0]);
1245 jq1 = _mm_set1_pd(charge[inr+1]);
1246 jq2 = _mm_set1_pd(charge[inr+2]);
1247 vdwjidx0A = 2*vdwtype[inr+0];
1248 qq00 = _mm_mul_pd(iq0,jq0);
1249 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1250 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1251 qq01 = _mm_mul_pd(iq0,jq1);
1252 qq02 = _mm_mul_pd(iq0,jq2);
1253 qq10 = _mm_mul_pd(iq1,jq0);
1254 qq11 = _mm_mul_pd(iq1,jq1);
1255 qq12 = _mm_mul_pd(iq1,jq2);
1256 qq20 = _mm_mul_pd(iq2,jq0);
1257 qq21 = _mm_mul_pd(iq2,jq1);
1258 qq22 = _mm_mul_pd(iq2,jq2);
1260 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1261 rcutoff_scalar = fr->rcoulomb;
1262 rcutoff = _mm_set1_pd(rcutoff_scalar);
1263 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
1265 rswitch_scalar = fr->rvdw_switch;
1266 rswitch = _mm_set1_pd(rswitch_scalar);
1267 /* Setup switch parameters */
1268 d_scalar = rcutoff_scalar-rswitch_scalar;
1269 d = _mm_set1_pd(d_scalar);
1270 swV3 = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
1271 swV4 = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
1272 swV5 = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
1273 swF2 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
1274 swF3 = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
1275 swF4 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
1277 /* Avoid stupid compiler warnings */
1279 j_coord_offsetA = 0;
1280 j_coord_offsetB = 0;
1285 /* Start outer loop over neighborlists */
1286 for(iidx=0; iidx<nri; iidx++)
1288 /* Load shift vector for this list */
1289 i_shift_offset = DIM*shiftidx[iidx];
1291 /* Load limits for loop over neighbors */
1292 j_index_start = jindex[iidx];
1293 j_index_end = jindex[iidx+1];
1295 /* Get outer coordinate index */
1297 i_coord_offset = DIM*inr;
1299 /* Load i particle coords and add shift vector */
1300 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1301 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1303 fix0 = _mm_setzero_pd();
1304 fiy0 = _mm_setzero_pd();
1305 fiz0 = _mm_setzero_pd();
1306 fix1 = _mm_setzero_pd();
1307 fiy1 = _mm_setzero_pd();
1308 fiz1 = _mm_setzero_pd();
1309 fix2 = _mm_setzero_pd();
1310 fiy2 = _mm_setzero_pd();
1311 fiz2 = _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_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1325 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1327 /* Calculate displacement vector */
1328 dx00 = _mm_sub_pd(ix0,jx0);
1329 dy00 = _mm_sub_pd(iy0,jy0);
1330 dz00 = _mm_sub_pd(iz0,jz0);
1331 dx01 = _mm_sub_pd(ix0,jx1);
1332 dy01 = _mm_sub_pd(iy0,jy1);
1333 dz01 = _mm_sub_pd(iz0,jz1);
1334 dx02 = _mm_sub_pd(ix0,jx2);
1335 dy02 = _mm_sub_pd(iy0,jy2);
1336 dz02 = _mm_sub_pd(iz0,jz2);
1337 dx10 = _mm_sub_pd(ix1,jx0);
1338 dy10 = _mm_sub_pd(iy1,jy0);
1339 dz10 = _mm_sub_pd(iz1,jz0);
1340 dx11 = _mm_sub_pd(ix1,jx1);
1341 dy11 = _mm_sub_pd(iy1,jy1);
1342 dz11 = _mm_sub_pd(iz1,jz1);
1343 dx12 = _mm_sub_pd(ix1,jx2);
1344 dy12 = _mm_sub_pd(iy1,jy2);
1345 dz12 = _mm_sub_pd(iz1,jz2);
1346 dx20 = _mm_sub_pd(ix2,jx0);
1347 dy20 = _mm_sub_pd(iy2,jy0);
1348 dz20 = _mm_sub_pd(iz2,jz0);
1349 dx21 = _mm_sub_pd(ix2,jx1);
1350 dy21 = _mm_sub_pd(iy2,jy1);
1351 dz21 = _mm_sub_pd(iz2,jz1);
1352 dx22 = _mm_sub_pd(ix2,jx2);
1353 dy22 = _mm_sub_pd(iy2,jy2);
1354 dz22 = _mm_sub_pd(iz2,jz2);
1356 /* Calculate squared distance and things based on it */
1357 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1358 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1359 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1360 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1361 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1362 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1363 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1364 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1365 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1367 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1368 rinv01 = gmx_mm_invsqrt_pd(rsq01);
1369 rinv02 = gmx_mm_invsqrt_pd(rsq02);
1370 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1371 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1372 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1373 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1374 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1375 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1377 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1378 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
1379 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
1380 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1381 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1382 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1383 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1384 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1385 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1387 fjx0 = _mm_setzero_pd();
1388 fjy0 = _mm_setzero_pd();
1389 fjz0 = _mm_setzero_pd();
1390 fjx1 = _mm_setzero_pd();
1391 fjy1 = _mm_setzero_pd();
1392 fjz1 = _mm_setzero_pd();
1393 fjx2 = _mm_setzero_pd();
1394 fjy2 = _mm_setzero_pd();
1395 fjz2 = _mm_setzero_pd();
1397 /**************************
1398 * CALCULATE INTERACTIONS *
1399 **************************/
1401 if (gmx_mm_any_lt(rsq00,rcutoff2))
1404 r00 = _mm_mul_pd(rsq00,rinv00);
1406 /* REACTION-FIELD ELECTROSTATICS */
1407 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
1409 /* LENNARD-JONES DISPERSION/REPULSION */
1411 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1412 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
1413 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
1414 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
1415 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
1417 d = _mm_sub_pd(r00,rswitch);
1418 d = _mm_max_pd(d,_mm_setzero_pd());
1419 d2 = _mm_mul_pd(d,d);
1420 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)))))));
1422 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1424 /* Evaluate switch function */
1425 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1426 fvdw = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
1427 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1429 fscal = _mm_add_pd(felec,fvdw);
1431 fscal = _mm_and_pd(fscal,cutoff_mask);
1433 /* Calculate temporary vectorial force */
1434 tx = _mm_mul_pd(fscal,dx00);
1435 ty = _mm_mul_pd(fscal,dy00);
1436 tz = _mm_mul_pd(fscal,dz00);
1438 /* Update vectorial force */
1439 fix0 = _mm_add_pd(fix0,tx);
1440 fiy0 = _mm_add_pd(fiy0,ty);
1441 fiz0 = _mm_add_pd(fiz0,tz);
1443 fjx0 = _mm_add_pd(fjx0,tx);
1444 fjy0 = _mm_add_pd(fjy0,ty);
1445 fjz0 = _mm_add_pd(fjz0,tz);
1449 /**************************
1450 * CALCULATE INTERACTIONS *
1451 **************************/
1453 if (gmx_mm_any_lt(rsq01,rcutoff2))
1456 /* REACTION-FIELD ELECTROSTATICS */
1457 felec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
1459 cutoff_mask = _mm_cmplt_pd(rsq01,rcutoff2);
1463 fscal = _mm_and_pd(fscal,cutoff_mask);
1465 /* Calculate temporary vectorial force */
1466 tx = _mm_mul_pd(fscal,dx01);
1467 ty = _mm_mul_pd(fscal,dy01);
1468 tz = _mm_mul_pd(fscal,dz01);
1470 /* Update vectorial force */
1471 fix0 = _mm_add_pd(fix0,tx);
1472 fiy0 = _mm_add_pd(fiy0,ty);
1473 fiz0 = _mm_add_pd(fiz0,tz);
1475 fjx1 = _mm_add_pd(fjx1,tx);
1476 fjy1 = _mm_add_pd(fjy1,ty);
1477 fjz1 = _mm_add_pd(fjz1,tz);
1481 /**************************
1482 * CALCULATE INTERACTIONS *
1483 **************************/
1485 if (gmx_mm_any_lt(rsq02,rcutoff2))
1488 /* REACTION-FIELD ELECTROSTATICS */
1489 felec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
1491 cutoff_mask = _mm_cmplt_pd(rsq02,rcutoff2);
1495 fscal = _mm_and_pd(fscal,cutoff_mask);
1497 /* Calculate temporary vectorial force */
1498 tx = _mm_mul_pd(fscal,dx02);
1499 ty = _mm_mul_pd(fscal,dy02);
1500 tz = _mm_mul_pd(fscal,dz02);
1502 /* Update vectorial force */
1503 fix0 = _mm_add_pd(fix0,tx);
1504 fiy0 = _mm_add_pd(fiy0,ty);
1505 fiz0 = _mm_add_pd(fiz0,tz);
1507 fjx2 = _mm_add_pd(fjx2,tx);
1508 fjy2 = _mm_add_pd(fjy2,ty);
1509 fjz2 = _mm_add_pd(fjz2,tz);
1513 /**************************
1514 * CALCULATE INTERACTIONS *
1515 **************************/
1517 if (gmx_mm_any_lt(rsq10,rcutoff2))
1520 /* REACTION-FIELD ELECTROSTATICS */
1521 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
1523 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
1527 fscal = _mm_and_pd(fscal,cutoff_mask);
1529 /* Calculate temporary vectorial force */
1530 tx = _mm_mul_pd(fscal,dx10);
1531 ty = _mm_mul_pd(fscal,dy10);
1532 tz = _mm_mul_pd(fscal,dz10);
1534 /* Update vectorial force */
1535 fix1 = _mm_add_pd(fix1,tx);
1536 fiy1 = _mm_add_pd(fiy1,ty);
1537 fiz1 = _mm_add_pd(fiz1,tz);
1539 fjx0 = _mm_add_pd(fjx0,tx);
1540 fjy0 = _mm_add_pd(fjy0,ty);
1541 fjz0 = _mm_add_pd(fjz0,tz);
1545 /**************************
1546 * CALCULATE INTERACTIONS *
1547 **************************/
1549 if (gmx_mm_any_lt(rsq11,rcutoff2))
1552 /* REACTION-FIELD ELECTROSTATICS */
1553 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
1555 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
1559 fscal = _mm_and_pd(fscal,cutoff_mask);
1561 /* Calculate temporary vectorial force */
1562 tx = _mm_mul_pd(fscal,dx11);
1563 ty = _mm_mul_pd(fscal,dy11);
1564 tz = _mm_mul_pd(fscal,dz11);
1566 /* Update vectorial force */
1567 fix1 = _mm_add_pd(fix1,tx);
1568 fiy1 = _mm_add_pd(fiy1,ty);
1569 fiz1 = _mm_add_pd(fiz1,tz);
1571 fjx1 = _mm_add_pd(fjx1,tx);
1572 fjy1 = _mm_add_pd(fjy1,ty);
1573 fjz1 = _mm_add_pd(fjz1,tz);
1577 /**************************
1578 * CALCULATE INTERACTIONS *
1579 **************************/
1581 if (gmx_mm_any_lt(rsq12,rcutoff2))
1584 /* REACTION-FIELD ELECTROSTATICS */
1585 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
1587 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
1591 fscal = _mm_and_pd(fscal,cutoff_mask);
1593 /* Calculate temporary vectorial force */
1594 tx = _mm_mul_pd(fscal,dx12);
1595 ty = _mm_mul_pd(fscal,dy12);
1596 tz = _mm_mul_pd(fscal,dz12);
1598 /* Update vectorial force */
1599 fix1 = _mm_add_pd(fix1,tx);
1600 fiy1 = _mm_add_pd(fiy1,ty);
1601 fiz1 = _mm_add_pd(fiz1,tz);
1603 fjx2 = _mm_add_pd(fjx2,tx);
1604 fjy2 = _mm_add_pd(fjy2,ty);
1605 fjz2 = _mm_add_pd(fjz2,tz);
1609 /**************************
1610 * CALCULATE INTERACTIONS *
1611 **************************/
1613 if (gmx_mm_any_lt(rsq20,rcutoff2))
1616 /* REACTION-FIELD ELECTROSTATICS */
1617 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
1619 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
1623 fscal = _mm_and_pd(fscal,cutoff_mask);
1625 /* Calculate temporary vectorial force */
1626 tx = _mm_mul_pd(fscal,dx20);
1627 ty = _mm_mul_pd(fscal,dy20);
1628 tz = _mm_mul_pd(fscal,dz20);
1630 /* Update vectorial force */
1631 fix2 = _mm_add_pd(fix2,tx);
1632 fiy2 = _mm_add_pd(fiy2,ty);
1633 fiz2 = _mm_add_pd(fiz2,tz);
1635 fjx0 = _mm_add_pd(fjx0,tx);
1636 fjy0 = _mm_add_pd(fjy0,ty);
1637 fjz0 = _mm_add_pd(fjz0,tz);
1641 /**************************
1642 * CALCULATE INTERACTIONS *
1643 **************************/
1645 if (gmx_mm_any_lt(rsq21,rcutoff2))
1648 /* REACTION-FIELD ELECTROSTATICS */
1649 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
1651 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
1655 fscal = _mm_and_pd(fscal,cutoff_mask);
1657 /* Calculate temporary vectorial force */
1658 tx = _mm_mul_pd(fscal,dx21);
1659 ty = _mm_mul_pd(fscal,dy21);
1660 tz = _mm_mul_pd(fscal,dz21);
1662 /* Update vectorial force */
1663 fix2 = _mm_add_pd(fix2,tx);
1664 fiy2 = _mm_add_pd(fiy2,ty);
1665 fiz2 = _mm_add_pd(fiz2,tz);
1667 fjx1 = _mm_add_pd(fjx1,tx);
1668 fjy1 = _mm_add_pd(fjy1,ty);
1669 fjz1 = _mm_add_pd(fjz1,tz);
1673 /**************************
1674 * CALCULATE INTERACTIONS *
1675 **************************/
1677 if (gmx_mm_any_lt(rsq22,rcutoff2))
1680 /* REACTION-FIELD ELECTROSTATICS */
1681 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
1683 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1687 fscal = _mm_and_pd(fscal,cutoff_mask);
1689 /* Calculate temporary vectorial force */
1690 tx = _mm_mul_pd(fscal,dx22);
1691 ty = _mm_mul_pd(fscal,dy22);
1692 tz = _mm_mul_pd(fscal,dz22);
1694 /* Update vectorial force */
1695 fix2 = _mm_add_pd(fix2,tx);
1696 fiy2 = _mm_add_pd(fiy2,ty);
1697 fiz2 = _mm_add_pd(fiz2,tz);
1699 fjx2 = _mm_add_pd(fjx2,tx);
1700 fjy2 = _mm_add_pd(fjy2,ty);
1701 fjz2 = _mm_add_pd(fjz2,tz);
1705 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1707 /* Inner loop uses 301 flops */
1710 if(jidx<j_index_end)
1714 j_coord_offsetA = DIM*jnrA;
1716 /* load j atom coordinates */
1717 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1718 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1720 /* Calculate displacement vector */
1721 dx00 = _mm_sub_pd(ix0,jx0);
1722 dy00 = _mm_sub_pd(iy0,jy0);
1723 dz00 = _mm_sub_pd(iz0,jz0);
1724 dx01 = _mm_sub_pd(ix0,jx1);
1725 dy01 = _mm_sub_pd(iy0,jy1);
1726 dz01 = _mm_sub_pd(iz0,jz1);
1727 dx02 = _mm_sub_pd(ix0,jx2);
1728 dy02 = _mm_sub_pd(iy0,jy2);
1729 dz02 = _mm_sub_pd(iz0,jz2);
1730 dx10 = _mm_sub_pd(ix1,jx0);
1731 dy10 = _mm_sub_pd(iy1,jy0);
1732 dz10 = _mm_sub_pd(iz1,jz0);
1733 dx11 = _mm_sub_pd(ix1,jx1);
1734 dy11 = _mm_sub_pd(iy1,jy1);
1735 dz11 = _mm_sub_pd(iz1,jz1);
1736 dx12 = _mm_sub_pd(ix1,jx2);
1737 dy12 = _mm_sub_pd(iy1,jy2);
1738 dz12 = _mm_sub_pd(iz1,jz2);
1739 dx20 = _mm_sub_pd(ix2,jx0);
1740 dy20 = _mm_sub_pd(iy2,jy0);
1741 dz20 = _mm_sub_pd(iz2,jz0);
1742 dx21 = _mm_sub_pd(ix2,jx1);
1743 dy21 = _mm_sub_pd(iy2,jy1);
1744 dz21 = _mm_sub_pd(iz2,jz1);
1745 dx22 = _mm_sub_pd(ix2,jx2);
1746 dy22 = _mm_sub_pd(iy2,jy2);
1747 dz22 = _mm_sub_pd(iz2,jz2);
1749 /* Calculate squared distance and things based on it */
1750 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1751 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1752 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1753 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1754 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1755 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1756 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1757 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1758 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1760 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1761 rinv01 = gmx_mm_invsqrt_pd(rsq01);
1762 rinv02 = gmx_mm_invsqrt_pd(rsq02);
1763 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1764 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1765 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1766 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1767 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1768 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1770 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1771 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
1772 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
1773 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1774 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1775 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1776 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1777 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1778 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1780 fjx0 = _mm_setzero_pd();
1781 fjy0 = _mm_setzero_pd();
1782 fjz0 = _mm_setzero_pd();
1783 fjx1 = _mm_setzero_pd();
1784 fjy1 = _mm_setzero_pd();
1785 fjz1 = _mm_setzero_pd();
1786 fjx2 = _mm_setzero_pd();
1787 fjy2 = _mm_setzero_pd();
1788 fjz2 = _mm_setzero_pd();
1790 /**************************
1791 * CALCULATE INTERACTIONS *
1792 **************************/
1794 if (gmx_mm_any_lt(rsq00,rcutoff2))
1797 r00 = _mm_mul_pd(rsq00,rinv00);
1799 /* REACTION-FIELD ELECTROSTATICS */
1800 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
1802 /* LENNARD-JONES DISPERSION/REPULSION */
1804 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1805 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
1806 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
1807 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
1808 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
1810 d = _mm_sub_pd(r00,rswitch);
1811 d = _mm_max_pd(d,_mm_setzero_pd());
1812 d2 = _mm_mul_pd(d,d);
1813 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)))))));
1815 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1817 /* Evaluate switch function */
1818 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1819 fvdw = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
1820 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1822 fscal = _mm_add_pd(felec,fvdw);
1824 fscal = _mm_and_pd(fscal,cutoff_mask);
1826 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1828 /* Calculate temporary vectorial force */
1829 tx = _mm_mul_pd(fscal,dx00);
1830 ty = _mm_mul_pd(fscal,dy00);
1831 tz = _mm_mul_pd(fscal,dz00);
1833 /* Update vectorial force */
1834 fix0 = _mm_add_pd(fix0,tx);
1835 fiy0 = _mm_add_pd(fiy0,ty);
1836 fiz0 = _mm_add_pd(fiz0,tz);
1838 fjx0 = _mm_add_pd(fjx0,tx);
1839 fjy0 = _mm_add_pd(fjy0,ty);
1840 fjz0 = _mm_add_pd(fjz0,tz);
1844 /**************************
1845 * CALCULATE INTERACTIONS *
1846 **************************/
1848 if (gmx_mm_any_lt(rsq01,rcutoff2))
1851 /* REACTION-FIELD ELECTROSTATICS */
1852 felec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
1854 cutoff_mask = _mm_cmplt_pd(rsq01,rcutoff2);
1858 fscal = _mm_and_pd(fscal,cutoff_mask);
1860 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1862 /* Calculate temporary vectorial force */
1863 tx = _mm_mul_pd(fscal,dx01);
1864 ty = _mm_mul_pd(fscal,dy01);
1865 tz = _mm_mul_pd(fscal,dz01);
1867 /* Update vectorial force */
1868 fix0 = _mm_add_pd(fix0,tx);
1869 fiy0 = _mm_add_pd(fiy0,ty);
1870 fiz0 = _mm_add_pd(fiz0,tz);
1872 fjx1 = _mm_add_pd(fjx1,tx);
1873 fjy1 = _mm_add_pd(fjy1,ty);
1874 fjz1 = _mm_add_pd(fjz1,tz);
1878 /**************************
1879 * CALCULATE INTERACTIONS *
1880 **************************/
1882 if (gmx_mm_any_lt(rsq02,rcutoff2))
1885 /* REACTION-FIELD ELECTROSTATICS */
1886 felec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
1888 cutoff_mask = _mm_cmplt_pd(rsq02,rcutoff2);
1892 fscal = _mm_and_pd(fscal,cutoff_mask);
1894 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1896 /* Calculate temporary vectorial force */
1897 tx = _mm_mul_pd(fscal,dx02);
1898 ty = _mm_mul_pd(fscal,dy02);
1899 tz = _mm_mul_pd(fscal,dz02);
1901 /* Update vectorial force */
1902 fix0 = _mm_add_pd(fix0,tx);
1903 fiy0 = _mm_add_pd(fiy0,ty);
1904 fiz0 = _mm_add_pd(fiz0,tz);
1906 fjx2 = _mm_add_pd(fjx2,tx);
1907 fjy2 = _mm_add_pd(fjy2,ty);
1908 fjz2 = _mm_add_pd(fjz2,tz);
1912 /**************************
1913 * CALCULATE INTERACTIONS *
1914 **************************/
1916 if (gmx_mm_any_lt(rsq10,rcutoff2))
1919 /* REACTION-FIELD ELECTROSTATICS */
1920 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
1922 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
1926 fscal = _mm_and_pd(fscal,cutoff_mask);
1928 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1930 /* Calculate temporary vectorial force */
1931 tx = _mm_mul_pd(fscal,dx10);
1932 ty = _mm_mul_pd(fscal,dy10);
1933 tz = _mm_mul_pd(fscal,dz10);
1935 /* Update vectorial force */
1936 fix1 = _mm_add_pd(fix1,tx);
1937 fiy1 = _mm_add_pd(fiy1,ty);
1938 fiz1 = _mm_add_pd(fiz1,tz);
1940 fjx0 = _mm_add_pd(fjx0,tx);
1941 fjy0 = _mm_add_pd(fjy0,ty);
1942 fjz0 = _mm_add_pd(fjz0,tz);
1946 /**************************
1947 * CALCULATE INTERACTIONS *
1948 **************************/
1950 if (gmx_mm_any_lt(rsq11,rcutoff2))
1953 /* REACTION-FIELD ELECTROSTATICS */
1954 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
1956 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
1960 fscal = _mm_and_pd(fscal,cutoff_mask);
1962 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1964 /* Calculate temporary vectorial force */
1965 tx = _mm_mul_pd(fscal,dx11);
1966 ty = _mm_mul_pd(fscal,dy11);
1967 tz = _mm_mul_pd(fscal,dz11);
1969 /* Update vectorial force */
1970 fix1 = _mm_add_pd(fix1,tx);
1971 fiy1 = _mm_add_pd(fiy1,ty);
1972 fiz1 = _mm_add_pd(fiz1,tz);
1974 fjx1 = _mm_add_pd(fjx1,tx);
1975 fjy1 = _mm_add_pd(fjy1,ty);
1976 fjz1 = _mm_add_pd(fjz1,tz);
1980 /**************************
1981 * CALCULATE INTERACTIONS *
1982 **************************/
1984 if (gmx_mm_any_lt(rsq12,rcutoff2))
1987 /* REACTION-FIELD ELECTROSTATICS */
1988 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
1990 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
1994 fscal = _mm_and_pd(fscal,cutoff_mask);
1996 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1998 /* Calculate temporary vectorial force */
1999 tx = _mm_mul_pd(fscal,dx12);
2000 ty = _mm_mul_pd(fscal,dy12);
2001 tz = _mm_mul_pd(fscal,dz12);
2003 /* Update vectorial force */
2004 fix1 = _mm_add_pd(fix1,tx);
2005 fiy1 = _mm_add_pd(fiy1,ty);
2006 fiz1 = _mm_add_pd(fiz1,tz);
2008 fjx2 = _mm_add_pd(fjx2,tx);
2009 fjy2 = _mm_add_pd(fjy2,ty);
2010 fjz2 = _mm_add_pd(fjz2,tz);
2014 /**************************
2015 * CALCULATE INTERACTIONS *
2016 **************************/
2018 if (gmx_mm_any_lt(rsq20,rcutoff2))
2021 /* REACTION-FIELD ELECTROSTATICS */
2022 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
2024 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
2028 fscal = _mm_and_pd(fscal,cutoff_mask);
2030 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2032 /* Calculate temporary vectorial force */
2033 tx = _mm_mul_pd(fscal,dx20);
2034 ty = _mm_mul_pd(fscal,dy20);
2035 tz = _mm_mul_pd(fscal,dz20);
2037 /* Update vectorial force */
2038 fix2 = _mm_add_pd(fix2,tx);
2039 fiy2 = _mm_add_pd(fiy2,ty);
2040 fiz2 = _mm_add_pd(fiz2,tz);
2042 fjx0 = _mm_add_pd(fjx0,tx);
2043 fjy0 = _mm_add_pd(fjy0,ty);
2044 fjz0 = _mm_add_pd(fjz0,tz);
2048 /**************************
2049 * CALCULATE INTERACTIONS *
2050 **************************/
2052 if (gmx_mm_any_lt(rsq21,rcutoff2))
2055 /* REACTION-FIELD ELECTROSTATICS */
2056 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
2058 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
2062 fscal = _mm_and_pd(fscal,cutoff_mask);
2064 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2066 /* Calculate temporary vectorial force */
2067 tx = _mm_mul_pd(fscal,dx21);
2068 ty = _mm_mul_pd(fscal,dy21);
2069 tz = _mm_mul_pd(fscal,dz21);
2071 /* Update vectorial force */
2072 fix2 = _mm_add_pd(fix2,tx);
2073 fiy2 = _mm_add_pd(fiy2,ty);
2074 fiz2 = _mm_add_pd(fiz2,tz);
2076 fjx1 = _mm_add_pd(fjx1,tx);
2077 fjy1 = _mm_add_pd(fjy1,ty);
2078 fjz1 = _mm_add_pd(fjz1,tz);
2082 /**************************
2083 * CALCULATE INTERACTIONS *
2084 **************************/
2086 if (gmx_mm_any_lt(rsq22,rcutoff2))
2089 /* REACTION-FIELD ELECTROSTATICS */
2090 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
2092 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
2096 fscal = _mm_and_pd(fscal,cutoff_mask);
2098 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2100 /* Calculate temporary vectorial force */
2101 tx = _mm_mul_pd(fscal,dx22);
2102 ty = _mm_mul_pd(fscal,dy22);
2103 tz = _mm_mul_pd(fscal,dz22);
2105 /* Update vectorial force */
2106 fix2 = _mm_add_pd(fix2,tx);
2107 fiy2 = _mm_add_pd(fiy2,ty);
2108 fiz2 = _mm_add_pd(fiz2,tz);
2110 fjx2 = _mm_add_pd(fjx2,tx);
2111 fjy2 = _mm_add_pd(fjy2,ty);
2112 fjz2 = _mm_add_pd(fjz2,tz);
2116 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2118 /* Inner loop uses 301 flops */
2121 /* End of innermost loop */
2123 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2124 f+i_coord_offset,fshift+i_shift_offset);
2126 /* Increment number of inner iterations */
2127 inneriter += j_index_end - j_index_start;
2129 /* Outer loop uses 18 flops */
2132 /* Increment number of outer iterations */
2135 /* Update outer/inner flops */
2137 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*301);