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36 * Note: this file was generated by the GROMACS avx_128_fma_double kernel generator.
42 #include "../nb_kernel.h"
43 #include "types/simple.h"
44 #include "gromacs/math/vec.h"
47 #include "gromacs/simd/math_x86_avx_128_fma_double.h"
48 #include "kernelutil_x86_avx_128_fma_double.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwLJ_GeomW3W3_VF_avx_128_fma_double
52 * Electrostatics interaction: CubicSplineTable
53 * VdW interaction: LennardJones
54 * Geometry: Water3-Water3
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecCSTab_VdwLJ_GeomW3W3_VF_avx_128_fma_double
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
75 int j_coord_offsetA,j_coord_offsetB;
76 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
78 real *shiftvec,*fshift,*x,*f;
79 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
81 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
83 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
85 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
86 int vdwjidx0A,vdwjidx0B;
87 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
88 int vdwjidx1A,vdwjidx1B;
89 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
90 int vdwjidx2A,vdwjidx2B;
91 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
92 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
93 __m128d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
94 __m128d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
95 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
96 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
97 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
98 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
99 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
100 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
101 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
104 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
107 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
108 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
110 __m128i ifour = _mm_set1_epi32(4);
111 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
113 __m128d dummy_mask,cutoff_mask;
114 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
115 __m128d one = _mm_set1_pd(1.0);
116 __m128d two = _mm_set1_pd(2.0);
122 jindex = nlist->jindex;
124 shiftidx = nlist->shift;
126 shiftvec = fr->shift_vec[0];
127 fshift = fr->fshift[0];
128 facel = _mm_set1_pd(fr->epsfac);
129 charge = mdatoms->chargeA;
130 nvdwtype = fr->ntype;
132 vdwtype = mdatoms->typeA;
134 vftab = kernel_data->table_elec->data;
135 vftabscale = _mm_set1_pd(kernel_data->table_elec->scale);
137 /* Setup water-specific parameters */
138 inr = nlist->iinr[0];
139 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
140 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
141 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
142 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
144 jq0 = _mm_set1_pd(charge[inr+0]);
145 jq1 = _mm_set1_pd(charge[inr+1]);
146 jq2 = _mm_set1_pd(charge[inr+2]);
147 vdwjidx0A = 2*vdwtype[inr+0];
148 qq00 = _mm_mul_pd(iq0,jq0);
149 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
150 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
151 qq01 = _mm_mul_pd(iq0,jq1);
152 qq02 = _mm_mul_pd(iq0,jq2);
153 qq10 = _mm_mul_pd(iq1,jq0);
154 qq11 = _mm_mul_pd(iq1,jq1);
155 qq12 = _mm_mul_pd(iq1,jq2);
156 qq20 = _mm_mul_pd(iq2,jq0);
157 qq21 = _mm_mul_pd(iq2,jq1);
158 qq22 = _mm_mul_pd(iq2,jq2);
160 /* Avoid stupid compiler warnings */
168 /* Start outer loop over neighborlists */
169 for(iidx=0; iidx<nri; iidx++)
171 /* Load shift vector for this list */
172 i_shift_offset = DIM*shiftidx[iidx];
174 /* Load limits for loop over neighbors */
175 j_index_start = jindex[iidx];
176 j_index_end = jindex[iidx+1];
178 /* Get outer coordinate index */
180 i_coord_offset = DIM*inr;
182 /* Load i particle coords and add shift vector */
183 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
184 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
186 fix0 = _mm_setzero_pd();
187 fiy0 = _mm_setzero_pd();
188 fiz0 = _mm_setzero_pd();
189 fix1 = _mm_setzero_pd();
190 fiy1 = _mm_setzero_pd();
191 fiz1 = _mm_setzero_pd();
192 fix2 = _mm_setzero_pd();
193 fiy2 = _mm_setzero_pd();
194 fiz2 = _mm_setzero_pd();
196 /* Reset potential sums */
197 velecsum = _mm_setzero_pd();
198 vvdwsum = _mm_setzero_pd();
200 /* Start inner kernel loop */
201 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
204 /* Get j neighbor index, and coordinate index */
207 j_coord_offsetA = DIM*jnrA;
208 j_coord_offsetB = DIM*jnrB;
210 /* load j atom coordinates */
211 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
212 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
214 /* Calculate displacement vector */
215 dx00 = _mm_sub_pd(ix0,jx0);
216 dy00 = _mm_sub_pd(iy0,jy0);
217 dz00 = _mm_sub_pd(iz0,jz0);
218 dx01 = _mm_sub_pd(ix0,jx1);
219 dy01 = _mm_sub_pd(iy0,jy1);
220 dz01 = _mm_sub_pd(iz0,jz1);
221 dx02 = _mm_sub_pd(ix0,jx2);
222 dy02 = _mm_sub_pd(iy0,jy2);
223 dz02 = _mm_sub_pd(iz0,jz2);
224 dx10 = _mm_sub_pd(ix1,jx0);
225 dy10 = _mm_sub_pd(iy1,jy0);
226 dz10 = _mm_sub_pd(iz1,jz0);
227 dx11 = _mm_sub_pd(ix1,jx1);
228 dy11 = _mm_sub_pd(iy1,jy1);
229 dz11 = _mm_sub_pd(iz1,jz1);
230 dx12 = _mm_sub_pd(ix1,jx2);
231 dy12 = _mm_sub_pd(iy1,jy2);
232 dz12 = _mm_sub_pd(iz1,jz2);
233 dx20 = _mm_sub_pd(ix2,jx0);
234 dy20 = _mm_sub_pd(iy2,jy0);
235 dz20 = _mm_sub_pd(iz2,jz0);
236 dx21 = _mm_sub_pd(ix2,jx1);
237 dy21 = _mm_sub_pd(iy2,jy1);
238 dz21 = _mm_sub_pd(iz2,jz1);
239 dx22 = _mm_sub_pd(ix2,jx2);
240 dy22 = _mm_sub_pd(iy2,jy2);
241 dz22 = _mm_sub_pd(iz2,jz2);
243 /* Calculate squared distance and things based on it */
244 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
245 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
246 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
247 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
248 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
249 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
250 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
251 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
252 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
254 rinv00 = gmx_mm_invsqrt_pd(rsq00);
255 rinv01 = gmx_mm_invsqrt_pd(rsq01);
256 rinv02 = gmx_mm_invsqrt_pd(rsq02);
257 rinv10 = gmx_mm_invsqrt_pd(rsq10);
258 rinv11 = gmx_mm_invsqrt_pd(rsq11);
259 rinv12 = gmx_mm_invsqrt_pd(rsq12);
260 rinv20 = gmx_mm_invsqrt_pd(rsq20);
261 rinv21 = gmx_mm_invsqrt_pd(rsq21);
262 rinv22 = gmx_mm_invsqrt_pd(rsq22);
264 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
266 fjx0 = _mm_setzero_pd();
267 fjy0 = _mm_setzero_pd();
268 fjz0 = _mm_setzero_pd();
269 fjx1 = _mm_setzero_pd();
270 fjy1 = _mm_setzero_pd();
271 fjz1 = _mm_setzero_pd();
272 fjx2 = _mm_setzero_pd();
273 fjy2 = _mm_setzero_pd();
274 fjz2 = _mm_setzero_pd();
276 /**************************
277 * CALCULATE INTERACTIONS *
278 **************************/
280 r00 = _mm_mul_pd(rsq00,rinv00);
282 /* Calculate table index by multiplying r with table scale and truncate to integer */
283 rt = _mm_mul_pd(r00,vftabscale);
284 vfitab = _mm_cvttpd_epi32(rt);
286 vfeps = _mm_frcz_pd(rt);
288 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
290 twovfeps = _mm_add_pd(vfeps,vfeps);
291 vfitab = _mm_slli_epi32(vfitab,2);
293 /* CUBIC SPLINE TABLE ELECTROSTATICS */
294 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
295 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
296 GMX_MM_TRANSPOSE2_PD(Y,F);
297 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
298 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
299 GMX_MM_TRANSPOSE2_PD(G,H);
300 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
301 VV = _mm_macc_pd(vfeps,Fp,Y);
302 velec = _mm_mul_pd(qq00,VV);
303 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
304 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
306 /* LENNARD-JONES DISPERSION/REPULSION */
308 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
309 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
310 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
311 vvdw = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
312 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
314 /* Update potential sum for this i atom from the interaction with this j atom. */
315 velecsum = _mm_add_pd(velecsum,velec);
316 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
318 fscal = _mm_add_pd(felec,fvdw);
320 /* Update vectorial force */
321 fix0 = _mm_macc_pd(dx00,fscal,fix0);
322 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
323 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
325 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
326 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
327 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
329 /**************************
330 * CALCULATE INTERACTIONS *
331 **************************/
333 r01 = _mm_mul_pd(rsq01,rinv01);
335 /* Calculate table index by multiplying r with table scale and truncate to integer */
336 rt = _mm_mul_pd(r01,vftabscale);
337 vfitab = _mm_cvttpd_epi32(rt);
339 vfeps = _mm_frcz_pd(rt);
341 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
343 twovfeps = _mm_add_pd(vfeps,vfeps);
344 vfitab = _mm_slli_epi32(vfitab,2);
346 /* CUBIC SPLINE TABLE ELECTROSTATICS */
347 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
348 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
349 GMX_MM_TRANSPOSE2_PD(Y,F);
350 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
351 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
352 GMX_MM_TRANSPOSE2_PD(G,H);
353 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
354 VV = _mm_macc_pd(vfeps,Fp,Y);
355 velec = _mm_mul_pd(qq01,VV);
356 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
357 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq01,FF),_mm_mul_pd(vftabscale,rinv01)));
359 /* Update potential sum for this i atom from the interaction with this j atom. */
360 velecsum = _mm_add_pd(velecsum,velec);
364 /* Update vectorial force */
365 fix0 = _mm_macc_pd(dx01,fscal,fix0);
366 fiy0 = _mm_macc_pd(dy01,fscal,fiy0);
367 fiz0 = _mm_macc_pd(dz01,fscal,fiz0);
369 fjx1 = _mm_macc_pd(dx01,fscal,fjx1);
370 fjy1 = _mm_macc_pd(dy01,fscal,fjy1);
371 fjz1 = _mm_macc_pd(dz01,fscal,fjz1);
373 /**************************
374 * CALCULATE INTERACTIONS *
375 **************************/
377 r02 = _mm_mul_pd(rsq02,rinv02);
379 /* Calculate table index by multiplying r with table scale and truncate to integer */
380 rt = _mm_mul_pd(r02,vftabscale);
381 vfitab = _mm_cvttpd_epi32(rt);
383 vfeps = _mm_frcz_pd(rt);
385 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
387 twovfeps = _mm_add_pd(vfeps,vfeps);
388 vfitab = _mm_slli_epi32(vfitab,2);
390 /* CUBIC SPLINE TABLE ELECTROSTATICS */
391 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
392 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
393 GMX_MM_TRANSPOSE2_PD(Y,F);
394 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
395 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
396 GMX_MM_TRANSPOSE2_PD(G,H);
397 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
398 VV = _mm_macc_pd(vfeps,Fp,Y);
399 velec = _mm_mul_pd(qq02,VV);
400 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
401 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq02,FF),_mm_mul_pd(vftabscale,rinv02)));
403 /* Update potential sum for this i atom from the interaction with this j atom. */
404 velecsum = _mm_add_pd(velecsum,velec);
408 /* Update vectorial force */
409 fix0 = _mm_macc_pd(dx02,fscal,fix0);
410 fiy0 = _mm_macc_pd(dy02,fscal,fiy0);
411 fiz0 = _mm_macc_pd(dz02,fscal,fiz0);
413 fjx2 = _mm_macc_pd(dx02,fscal,fjx2);
414 fjy2 = _mm_macc_pd(dy02,fscal,fjy2);
415 fjz2 = _mm_macc_pd(dz02,fscal,fjz2);
417 /**************************
418 * CALCULATE INTERACTIONS *
419 **************************/
421 r10 = _mm_mul_pd(rsq10,rinv10);
423 /* Calculate table index by multiplying r with table scale and truncate to integer */
424 rt = _mm_mul_pd(r10,vftabscale);
425 vfitab = _mm_cvttpd_epi32(rt);
427 vfeps = _mm_frcz_pd(rt);
429 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
431 twovfeps = _mm_add_pd(vfeps,vfeps);
432 vfitab = _mm_slli_epi32(vfitab,2);
434 /* CUBIC SPLINE TABLE ELECTROSTATICS */
435 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
436 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
437 GMX_MM_TRANSPOSE2_PD(Y,F);
438 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
439 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
440 GMX_MM_TRANSPOSE2_PD(G,H);
441 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
442 VV = _mm_macc_pd(vfeps,Fp,Y);
443 velec = _mm_mul_pd(qq10,VV);
444 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
445 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
447 /* Update potential sum for this i atom from the interaction with this j atom. */
448 velecsum = _mm_add_pd(velecsum,velec);
452 /* Update vectorial force */
453 fix1 = _mm_macc_pd(dx10,fscal,fix1);
454 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
455 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
457 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
458 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
459 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
461 /**************************
462 * CALCULATE INTERACTIONS *
463 **************************/
465 r11 = _mm_mul_pd(rsq11,rinv11);
467 /* Calculate table index by multiplying r with table scale and truncate to integer */
468 rt = _mm_mul_pd(r11,vftabscale);
469 vfitab = _mm_cvttpd_epi32(rt);
471 vfeps = _mm_frcz_pd(rt);
473 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
475 twovfeps = _mm_add_pd(vfeps,vfeps);
476 vfitab = _mm_slli_epi32(vfitab,2);
478 /* CUBIC SPLINE TABLE ELECTROSTATICS */
479 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
480 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
481 GMX_MM_TRANSPOSE2_PD(Y,F);
482 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
483 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
484 GMX_MM_TRANSPOSE2_PD(G,H);
485 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
486 VV = _mm_macc_pd(vfeps,Fp,Y);
487 velec = _mm_mul_pd(qq11,VV);
488 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
489 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq11,FF),_mm_mul_pd(vftabscale,rinv11)));
491 /* Update potential sum for this i atom from the interaction with this j atom. */
492 velecsum = _mm_add_pd(velecsum,velec);
496 /* Update vectorial force */
497 fix1 = _mm_macc_pd(dx11,fscal,fix1);
498 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
499 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
501 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
502 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
503 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
505 /**************************
506 * CALCULATE INTERACTIONS *
507 **************************/
509 r12 = _mm_mul_pd(rsq12,rinv12);
511 /* Calculate table index by multiplying r with table scale and truncate to integer */
512 rt = _mm_mul_pd(r12,vftabscale);
513 vfitab = _mm_cvttpd_epi32(rt);
515 vfeps = _mm_frcz_pd(rt);
517 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
519 twovfeps = _mm_add_pd(vfeps,vfeps);
520 vfitab = _mm_slli_epi32(vfitab,2);
522 /* CUBIC SPLINE TABLE ELECTROSTATICS */
523 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
524 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
525 GMX_MM_TRANSPOSE2_PD(Y,F);
526 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
527 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
528 GMX_MM_TRANSPOSE2_PD(G,H);
529 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
530 VV = _mm_macc_pd(vfeps,Fp,Y);
531 velec = _mm_mul_pd(qq12,VV);
532 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
533 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq12,FF),_mm_mul_pd(vftabscale,rinv12)));
535 /* Update potential sum for this i atom from the interaction with this j atom. */
536 velecsum = _mm_add_pd(velecsum,velec);
540 /* Update vectorial force */
541 fix1 = _mm_macc_pd(dx12,fscal,fix1);
542 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
543 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
545 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
546 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
547 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
549 /**************************
550 * CALCULATE INTERACTIONS *
551 **************************/
553 r20 = _mm_mul_pd(rsq20,rinv20);
555 /* Calculate table index by multiplying r with table scale and truncate to integer */
556 rt = _mm_mul_pd(r20,vftabscale);
557 vfitab = _mm_cvttpd_epi32(rt);
559 vfeps = _mm_frcz_pd(rt);
561 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
563 twovfeps = _mm_add_pd(vfeps,vfeps);
564 vfitab = _mm_slli_epi32(vfitab,2);
566 /* CUBIC SPLINE TABLE ELECTROSTATICS */
567 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
568 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
569 GMX_MM_TRANSPOSE2_PD(Y,F);
570 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
571 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
572 GMX_MM_TRANSPOSE2_PD(G,H);
573 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
574 VV = _mm_macc_pd(vfeps,Fp,Y);
575 velec = _mm_mul_pd(qq20,VV);
576 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
577 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
579 /* Update potential sum for this i atom from the interaction with this j atom. */
580 velecsum = _mm_add_pd(velecsum,velec);
584 /* Update vectorial force */
585 fix2 = _mm_macc_pd(dx20,fscal,fix2);
586 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
587 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
589 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
590 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
591 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
593 /**************************
594 * CALCULATE INTERACTIONS *
595 **************************/
597 r21 = _mm_mul_pd(rsq21,rinv21);
599 /* Calculate table index by multiplying r with table scale and truncate to integer */
600 rt = _mm_mul_pd(r21,vftabscale);
601 vfitab = _mm_cvttpd_epi32(rt);
603 vfeps = _mm_frcz_pd(rt);
605 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
607 twovfeps = _mm_add_pd(vfeps,vfeps);
608 vfitab = _mm_slli_epi32(vfitab,2);
610 /* CUBIC SPLINE TABLE ELECTROSTATICS */
611 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
612 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
613 GMX_MM_TRANSPOSE2_PD(Y,F);
614 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
615 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
616 GMX_MM_TRANSPOSE2_PD(G,H);
617 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
618 VV = _mm_macc_pd(vfeps,Fp,Y);
619 velec = _mm_mul_pd(qq21,VV);
620 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
621 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq21,FF),_mm_mul_pd(vftabscale,rinv21)));
623 /* Update potential sum for this i atom from the interaction with this j atom. */
624 velecsum = _mm_add_pd(velecsum,velec);
628 /* Update vectorial force */
629 fix2 = _mm_macc_pd(dx21,fscal,fix2);
630 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
631 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
633 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
634 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
635 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
637 /**************************
638 * CALCULATE INTERACTIONS *
639 **************************/
641 r22 = _mm_mul_pd(rsq22,rinv22);
643 /* Calculate table index by multiplying r with table scale and truncate to integer */
644 rt = _mm_mul_pd(r22,vftabscale);
645 vfitab = _mm_cvttpd_epi32(rt);
647 vfeps = _mm_frcz_pd(rt);
649 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
651 twovfeps = _mm_add_pd(vfeps,vfeps);
652 vfitab = _mm_slli_epi32(vfitab,2);
654 /* CUBIC SPLINE TABLE ELECTROSTATICS */
655 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
656 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
657 GMX_MM_TRANSPOSE2_PD(Y,F);
658 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
659 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
660 GMX_MM_TRANSPOSE2_PD(G,H);
661 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
662 VV = _mm_macc_pd(vfeps,Fp,Y);
663 velec = _mm_mul_pd(qq22,VV);
664 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
665 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq22,FF),_mm_mul_pd(vftabscale,rinv22)));
667 /* Update potential sum for this i atom from the interaction with this j atom. */
668 velecsum = _mm_add_pd(velecsum,velec);
672 /* Update vectorial force */
673 fix2 = _mm_macc_pd(dx22,fscal,fix2);
674 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
675 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
677 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
678 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
679 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
681 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
683 /* Inner loop uses 427 flops */
690 j_coord_offsetA = DIM*jnrA;
692 /* load j atom coordinates */
693 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
694 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
696 /* Calculate displacement vector */
697 dx00 = _mm_sub_pd(ix0,jx0);
698 dy00 = _mm_sub_pd(iy0,jy0);
699 dz00 = _mm_sub_pd(iz0,jz0);
700 dx01 = _mm_sub_pd(ix0,jx1);
701 dy01 = _mm_sub_pd(iy0,jy1);
702 dz01 = _mm_sub_pd(iz0,jz1);
703 dx02 = _mm_sub_pd(ix0,jx2);
704 dy02 = _mm_sub_pd(iy0,jy2);
705 dz02 = _mm_sub_pd(iz0,jz2);
706 dx10 = _mm_sub_pd(ix1,jx0);
707 dy10 = _mm_sub_pd(iy1,jy0);
708 dz10 = _mm_sub_pd(iz1,jz0);
709 dx11 = _mm_sub_pd(ix1,jx1);
710 dy11 = _mm_sub_pd(iy1,jy1);
711 dz11 = _mm_sub_pd(iz1,jz1);
712 dx12 = _mm_sub_pd(ix1,jx2);
713 dy12 = _mm_sub_pd(iy1,jy2);
714 dz12 = _mm_sub_pd(iz1,jz2);
715 dx20 = _mm_sub_pd(ix2,jx0);
716 dy20 = _mm_sub_pd(iy2,jy0);
717 dz20 = _mm_sub_pd(iz2,jz0);
718 dx21 = _mm_sub_pd(ix2,jx1);
719 dy21 = _mm_sub_pd(iy2,jy1);
720 dz21 = _mm_sub_pd(iz2,jz1);
721 dx22 = _mm_sub_pd(ix2,jx2);
722 dy22 = _mm_sub_pd(iy2,jy2);
723 dz22 = _mm_sub_pd(iz2,jz2);
725 /* Calculate squared distance and things based on it */
726 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
727 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
728 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
729 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
730 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
731 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
732 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
733 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
734 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
736 rinv00 = gmx_mm_invsqrt_pd(rsq00);
737 rinv01 = gmx_mm_invsqrt_pd(rsq01);
738 rinv02 = gmx_mm_invsqrt_pd(rsq02);
739 rinv10 = gmx_mm_invsqrt_pd(rsq10);
740 rinv11 = gmx_mm_invsqrt_pd(rsq11);
741 rinv12 = gmx_mm_invsqrt_pd(rsq12);
742 rinv20 = gmx_mm_invsqrt_pd(rsq20);
743 rinv21 = gmx_mm_invsqrt_pd(rsq21);
744 rinv22 = gmx_mm_invsqrt_pd(rsq22);
746 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
748 fjx0 = _mm_setzero_pd();
749 fjy0 = _mm_setzero_pd();
750 fjz0 = _mm_setzero_pd();
751 fjx1 = _mm_setzero_pd();
752 fjy1 = _mm_setzero_pd();
753 fjz1 = _mm_setzero_pd();
754 fjx2 = _mm_setzero_pd();
755 fjy2 = _mm_setzero_pd();
756 fjz2 = _mm_setzero_pd();
758 /**************************
759 * CALCULATE INTERACTIONS *
760 **************************/
762 r00 = _mm_mul_pd(rsq00,rinv00);
764 /* Calculate table index by multiplying r with table scale and truncate to integer */
765 rt = _mm_mul_pd(r00,vftabscale);
766 vfitab = _mm_cvttpd_epi32(rt);
768 vfeps = _mm_frcz_pd(rt);
770 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
772 twovfeps = _mm_add_pd(vfeps,vfeps);
773 vfitab = _mm_slli_epi32(vfitab,2);
775 /* CUBIC SPLINE TABLE ELECTROSTATICS */
776 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
777 F = _mm_setzero_pd();
778 GMX_MM_TRANSPOSE2_PD(Y,F);
779 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
780 H = _mm_setzero_pd();
781 GMX_MM_TRANSPOSE2_PD(G,H);
782 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
783 VV = _mm_macc_pd(vfeps,Fp,Y);
784 velec = _mm_mul_pd(qq00,VV);
785 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
786 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
788 /* LENNARD-JONES DISPERSION/REPULSION */
790 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
791 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
792 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
793 vvdw = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
794 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
796 /* Update potential sum for this i atom from the interaction with this j atom. */
797 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
798 velecsum = _mm_add_pd(velecsum,velec);
799 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
800 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
802 fscal = _mm_add_pd(felec,fvdw);
804 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
806 /* Update vectorial force */
807 fix0 = _mm_macc_pd(dx00,fscal,fix0);
808 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
809 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
811 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
812 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
813 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
815 /**************************
816 * CALCULATE INTERACTIONS *
817 **************************/
819 r01 = _mm_mul_pd(rsq01,rinv01);
821 /* Calculate table index by multiplying r with table scale and truncate to integer */
822 rt = _mm_mul_pd(r01,vftabscale);
823 vfitab = _mm_cvttpd_epi32(rt);
825 vfeps = _mm_frcz_pd(rt);
827 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
829 twovfeps = _mm_add_pd(vfeps,vfeps);
830 vfitab = _mm_slli_epi32(vfitab,2);
832 /* CUBIC SPLINE TABLE ELECTROSTATICS */
833 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
834 F = _mm_setzero_pd();
835 GMX_MM_TRANSPOSE2_PD(Y,F);
836 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
837 H = _mm_setzero_pd();
838 GMX_MM_TRANSPOSE2_PD(G,H);
839 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
840 VV = _mm_macc_pd(vfeps,Fp,Y);
841 velec = _mm_mul_pd(qq01,VV);
842 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
843 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq01,FF),_mm_mul_pd(vftabscale,rinv01)));
845 /* Update potential sum for this i atom from the interaction with this j atom. */
846 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
847 velecsum = _mm_add_pd(velecsum,velec);
851 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
853 /* Update vectorial force */
854 fix0 = _mm_macc_pd(dx01,fscal,fix0);
855 fiy0 = _mm_macc_pd(dy01,fscal,fiy0);
856 fiz0 = _mm_macc_pd(dz01,fscal,fiz0);
858 fjx1 = _mm_macc_pd(dx01,fscal,fjx1);
859 fjy1 = _mm_macc_pd(dy01,fscal,fjy1);
860 fjz1 = _mm_macc_pd(dz01,fscal,fjz1);
862 /**************************
863 * CALCULATE INTERACTIONS *
864 **************************/
866 r02 = _mm_mul_pd(rsq02,rinv02);
868 /* Calculate table index by multiplying r with table scale and truncate to integer */
869 rt = _mm_mul_pd(r02,vftabscale);
870 vfitab = _mm_cvttpd_epi32(rt);
872 vfeps = _mm_frcz_pd(rt);
874 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
876 twovfeps = _mm_add_pd(vfeps,vfeps);
877 vfitab = _mm_slli_epi32(vfitab,2);
879 /* CUBIC SPLINE TABLE ELECTROSTATICS */
880 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
881 F = _mm_setzero_pd();
882 GMX_MM_TRANSPOSE2_PD(Y,F);
883 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
884 H = _mm_setzero_pd();
885 GMX_MM_TRANSPOSE2_PD(G,H);
886 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
887 VV = _mm_macc_pd(vfeps,Fp,Y);
888 velec = _mm_mul_pd(qq02,VV);
889 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
890 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq02,FF),_mm_mul_pd(vftabscale,rinv02)));
892 /* Update potential sum for this i atom from the interaction with this j atom. */
893 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
894 velecsum = _mm_add_pd(velecsum,velec);
898 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
900 /* Update vectorial force */
901 fix0 = _mm_macc_pd(dx02,fscal,fix0);
902 fiy0 = _mm_macc_pd(dy02,fscal,fiy0);
903 fiz0 = _mm_macc_pd(dz02,fscal,fiz0);
905 fjx2 = _mm_macc_pd(dx02,fscal,fjx2);
906 fjy2 = _mm_macc_pd(dy02,fscal,fjy2);
907 fjz2 = _mm_macc_pd(dz02,fscal,fjz2);
909 /**************************
910 * CALCULATE INTERACTIONS *
911 **************************/
913 r10 = _mm_mul_pd(rsq10,rinv10);
915 /* Calculate table index by multiplying r with table scale and truncate to integer */
916 rt = _mm_mul_pd(r10,vftabscale);
917 vfitab = _mm_cvttpd_epi32(rt);
919 vfeps = _mm_frcz_pd(rt);
921 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
923 twovfeps = _mm_add_pd(vfeps,vfeps);
924 vfitab = _mm_slli_epi32(vfitab,2);
926 /* CUBIC SPLINE TABLE ELECTROSTATICS */
927 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
928 F = _mm_setzero_pd();
929 GMX_MM_TRANSPOSE2_PD(Y,F);
930 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
931 H = _mm_setzero_pd();
932 GMX_MM_TRANSPOSE2_PD(G,H);
933 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
934 VV = _mm_macc_pd(vfeps,Fp,Y);
935 velec = _mm_mul_pd(qq10,VV);
936 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
937 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
939 /* Update potential sum for this i atom from the interaction with this j atom. */
940 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
941 velecsum = _mm_add_pd(velecsum,velec);
945 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
947 /* Update vectorial force */
948 fix1 = _mm_macc_pd(dx10,fscal,fix1);
949 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
950 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
952 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
953 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
954 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
956 /**************************
957 * CALCULATE INTERACTIONS *
958 **************************/
960 r11 = _mm_mul_pd(rsq11,rinv11);
962 /* Calculate table index by multiplying r with table scale and truncate to integer */
963 rt = _mm_mul_pd(r11,vftabscale);
964 vfitab = _mm_cvttpd_epi32(rt);
966 vfeps = _mm_frcz_pd(rt);
968 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
970 twovfeps = _mm_add_pd(vfeps,vfeps);
971 vfitab = _mm_slli_epi32(vfitab,2);
973 /* CUBIC SPLINE TABLE ELECTROSTATICS */
974 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
975 F = _mm_setzero_pd();
976 GMX_MM_TRANSPOSE2_PD(Y,F);
977 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
978 H = _mm_setzero_pd();
979 GMX_MM_TRANSPOSE2_PD(G,H);
980 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
981 VV = _mm_macc_pd(vfeps,Fp,Y);
982 velec = _mm_mul_pd(qq11,VV);
983 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
984 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq11,FF),_mm_mul_pd(vftabscale,rinv11)));
986 /* Update potential sum for this i atom from the interaction with this j atom. */
987 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
988 velecsum = _mm_add_pd(velecsum,velec);
992 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
994 /* Update vectorial force */
995 fix1 = _mm_macc_pd(dx11,fscal,fix1);
996 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
997 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
999 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
1000 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
1001 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
1003 /**************************
1004 * CALCULATE INTERACTIONS *
1005 **************************/
1007 r12 = _mm_mul_pd(rsq12,rinv12);
1009 /* Calculate table index by multiplying r with table scale and truncate to integer */
1010 rt = _mm_mul_pd(r12,vftabscale);
1011 vfitab = _mm_cvttpd_epi32(rt);
1013 vfeps = _mm_frcz_pd(rt);
1015 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1017 twovfeps = _mm_add_pd(vfeps,vfeps);
1018 vfitab = _mm_slli_epi32(vfitab,2);
1020 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1021 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1022 F = _mm_setzero_pd();
1023 GMX_MM_TRANSPOSE2_PD(Y,F);
1024 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1025 H = _mm_setzero_pd();
1026 GMX_MM_TRANSPOSE2_PD(G,H);
1027 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1028 VV = _mm_macc_pd(vfeps,Fp,Y);
1029 velec = _mm_mul_pd(qq12,VV);
1030 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1031 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq12,FF),_mm_mul_pd(vftabscale,rinv12)));
1033 /* Update potential sum for this i atom from the interaction with this j atom. */
1034 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1035 velecsum = _mm_add_pd(velecsum,velec);
1039 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1041 /* Update vectorial force */
1042 fix1 = _mm_macc_pd(dx12,fscal,fix1);
1043 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
1044 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
1046 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
1047 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
1048 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
1050 /**************************
1051 * CALCULATE INTERACTIONS *
1052 **************************/
1054 r20 = _mm_mul_pd(rsq20,rinv20);
1056 /* Calculate table index by multiplying r with table scale and truncate to integer */
1057 rt = _mm_mul_pd(r20,vftabscale);
1058 vfitab = _mm_cvttpd_epi32(rt);
1060 vfeps = _mm_frcz_pd(rt);
1062 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1064 twovfeps = _mm_add_pd(vfeps,vfeps);
1065 vfitab = _mm_slli_epi32(vfitab,2);
1067 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1068 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1069 F = _mm_setzero_pd();
1070 GMX_MM_TRANSPOSE2_PD(Y,F);
1071 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1072 H = _mm_setzero_pd();
1073 GMX_MM_TRANSPOSE2_PD(G,H);
1074 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1075 VV = _mm_macc_pd(vfeps,Fp,Y);
1076 velec = _mm_mul_pd(qq20,VV);
1077 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1078 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
1080 /* Update potential sum for this i atom from the interaction with this j atom. */
1081 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1082 velecsum = _mm_add_pd(velecsum,velec);
1086 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1088 /* Update vectorial force */
1089 fix2 = _mm_macc_pd(dx20,fscal,fix2);
1090 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
1091 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
1093 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
1094 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
1095 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
1097 /**************************
1098 * CALCULATE INTERACTIONS *
1099 **************************/
1101 r21 = _mm_mul_pd(rsq21,rinv21);
1103 /* Calculate table index by multiplying r with table scale and truncate to integer */
1104 rt = _mm_mul_pd(r21,vftabscale);
1105 vfitab = _mm_cvttpd_epi32(rt);
1107 vfeps = _mm_frcz_pd(rt);
1109 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1111 twovfeps = _mm_add_pd(vfeps,vfeps);
1112 vfitab = _mm_slli_epi32(vfitab,2);
1114 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1115 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1116 F = _mm_setzero_pd();
1117 GMX_MM_TRANSPOSE2_PD(Y,F);
1118 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1119 H = _mm_setzero_pd();
1120 GMX_MM_TRANSPOSE2_PD(G,H);
1121 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1122 VV = _mm_macc_pd(vfeps,Fp,Y);
1123 velec = _mm_mul_pd(qq21,VV);
1124 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1125 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq21,FF),_mm_mul_pd(vftabscale,rinv21)));
1127 /* Update potential sum for this i atom from the interaction with this j atom. */
1128 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1129 velecsum = _mm_add_pd(velecsum,velec);
1133 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1135 /* Update vectorial force */
1136 fix2 = _mm_macc_pd(dx21,fscal,fix2);
1137 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
1138 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
1140 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
1141 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
1142 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
1144 /**************************
1145 * CALCULATE INTERACTIONS *
1146 **************************/
1148 r22 = _mm_mul_pd(rsq22,rinv22);
1150 /* Calculate table index by multiplying r with table scale and truncate to integer */
1151 rt = _mm_mul_pd(r22,vftabscale);
1152 vfitab = _mm_cvttpd_epi32(rt);
1154 vfeps = _mm_frcz_pd(rt);
1156 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1158 twovfeps = _mm_add_pd(vfeps,vfeps);
1159 vfitab = _mm_slli_epi32(vfitab,2);
1161 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1162 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1163 F = _mm_setzero_pd();
1164 GMX_MM_TRANSPOSE2_PD(Y,F);
1165 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1166 H = _mm_setzero_pd();
1167 GMX_MM_TRANSPOSE2_PD(G,H);
1168 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1169 VV = _mm_macc_pd(vfeps,Fp,Y);
1170 velec = _mm_mul_pd(qq22,VV);
1171 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1172 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq22,FF),_mm_mul_pd(vftabscale,rinv22)));
1174 /* Update potential sum for this i atom from the interaction with this j atom. */
1175 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1176 velecsum = _mm_add_pd(velecsum,velec);
1180 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1182 /* Update vectorial force */
1183 fix2 = _mm_macc_pd(dx22,fscal,fix2);
1184 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
1185 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
1187 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
1188 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
1189 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
1191 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1193 /* Inner loop uses 427 flops */
1196 /* End of innermost loop */
1198 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1199 f+i_coord_offset,fshift+i_shift_offset);
1202 /* Update potential energies */
1203 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1204 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1206 /* Increment number of inner iterations */
1207 inneriter += j_index_end - j_index_start;
1209 /* Outer loop uses 20 flops */
1212 /* Increment number of outer iterations */
1215 /* Update outer/inner flops */
1217 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*427);
1220 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwLJ_GeomW3W3_F_avx_128_fma_double
1221 * Electrostatics interaction: CubicSplineTable
1222 * VdW interaction: LennardJones
1223 * Geometry: Water3-Water3
1224 * Calculate force/pot: Force
1227 nb_kernel_ElecCSTab_VdwLJ_GeomW3W3_F_avx_128_fma_double
1228 (t_nblist * gmx_restrict nlist,
1229 rvec * gmx_restrict xx,
1230 rvec * gmx_restrict ff,
1231 t_forcerec * gmx_restrict fr,
1232 t_mdatoms * gmx_restrict mdatoms,
1233 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1234 t_nrnb * gmx_restrict nrnb)
1236 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1237 * just 0 for non-waters.
1238 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1239 * jnr indices corresponding to data put in the four positions in the SIMD register.
1241 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1242 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1244 int j_coord_offsetA,j_coord_offsetB;
1245 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1246 real rcutoff_scalar;
1247 real *shiftvec,*fshift,*x,*f;
1248 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1250 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1252 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1254 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1255 int vdwjidx0A,vdwjidx0B;
1256 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1257 int vdwjidx1A,vdwjidx1B;
1258 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1259 int vdwjidx2A,vdwjidx2B;
1260 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1261 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1262 __m128d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1263 __m128d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1264 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1265 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1266 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1267 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1268 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1269 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1270 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
1273 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1276 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
1277 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
1279 __m128i ifour = _mm_set1_epi32(4);
1280 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
1282 __m128d dummy_mask,cutoff_mask;
1283 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1284 __m128d one = _mm_set1_pd(1.0);
1285 __m128d two = _mm_set1_pd(2.0);
1291 jindex = nlist->jindex;
1293 shiftidx = nlist->shift;
1295 shiftvec = fr->shift_vec[0];
1296 fshift = fr->fshift[0];
1297 facel = _mm_set1_pd(fr->epsfac);
1298 charge = mdatoms->chargeA;
1299 nvdwtype = fr->ntype;
1300 vdwparam = fr->nbfp;
1301 vdwtype = mdatoms->typeA;
1303 vftab = kernel_data->table_elec->data;
1304 vftabscale = _mm_set1_pd(kernel_data->table_elec->scale);
1306 /* Setup water-specific parameters */
1307 inr = nlist->iinr[0];
1308 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
1309 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1310 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1311 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1313 jq0 = _mm_set1_pd(charge[inr+0]);
1314 jq1 = _mm_set1_pd(charge[inr+1]);
1315 jq2 = _mm_set1_pd(charge[inr+2]);
1316 vdwjidx0A = 2*vdwtype[inr+0];
1317 qq00 = _mm_mul_pd(iq0,jq0);
1318 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1319 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1320 qq01 = _mm_mul_pd(iq0,jq1);
1321 qq02 = _mm_mul_pd(iq0,jq2);
1322 qq10 = _mm_mul_pd(iq1,jq0);
1323 qq11 = _mm_mul_pd(iq1,jq1);
1324 qq12 = _mm_mul_pd(iq1,jq2);
1325 qq20 = _mm_mul_pd(iq2,jq0);
1326 qq21 = _mm_mul_pd(iq2,jq1);
1327 qq22 = _mm_mul_pd(iq2,jq2);
1329 /* Avoid stupid compiler warnings */
1331 j_coord_offsetA = 0;
1332 j_coord_offsetB = 0;
1337 /* Start outer loop over neighborlists */
1338 for(iidx=0; iidx<nri; iidx++)
1340 /* Load shift vector for this list */
1341 i_shift_offset = DIM*shiftidx[iidx];
1343 /* Load limits for loop over neighbors */
1344 j_index_start = jindex[iidx];
1345 j_index_end = jindex[iidx+1];
1347 /* Get outer coordinate index */
1349 i_coord_offset = DIM*inr;
1351 /* Load i particle coords and add shift vector */
1352 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1353 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1355 fix0 = _mm_setzero_pd();
1356 fiy0 = _mm_setzero_pd();
1357 fiz0 = _mm_setzero_pd();
1358 fix1 = _mm_setzero_pd();
1359 fiy1 = _mm_setzero_pd();
1360 fiz1 = _mm_setzero_pd();
1361 fix2 = _mm_setzero_pd();
1362 fiy2 = _mm_setzero_pd();
1363 fiz2 = _mm_setzero_pd();
1365 /* Start inner kernel loop */
1366 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1369 /* Get j neighbor index, and coordinate index */
1371 jnrB = jjnr[jidx+1];
1372 j_coord_offsetA = DIM*jnrA;
1373 j_coord_offsetB = DIM*jnrB;
1375 /* load j atom coordinates */
1376 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1377 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1379 /* Calculate displacement vector */
1380 dx00 = _mm_sub_pd(ix0,jx0);
1381 dy00 = _mm_sub_pd(iy0,jy0);
1382 dz00 = _mm_sub_pd(iz0,jz0);
1383 dx01 = _mm_sub_pd(ix0,jx1);
1384 dy01 = _mm_sub_pd(iy0,jy1);
1385 dz01 = _mm_sub_pd(iz0,jz1);
1386 dx02 = _mm_sub_pd(ix0,jx2);
1387 dy02 = _mm_sub_pd(iy0,jy2);
1388 dz02 = _mm_sub_pd(iz0,jz2);
1389 dx10 = _mm_sub_pd(ix1,jx0);
1390 dy10 = _mm_sub_pd(iy1,jy0);
1391 dz10 = _mm_sub_pd(iz1,jz0);
1392 dx11 = _mm_sub_pd(ix1,jx1);
1393 dy11 = _mm_sub_pd(iy1,jy1);
1394 dz11 = _mm_sub_pd(iz1,jz1);
1395 dx12 = _mm_sub_pd(ix1,jx2);
1396 dy12 = _mm_sub_pd(iy1,jy2);
1397 dz12 = _mm_sub_pd(iz1,jz2);
1398 dx20 = _mm_sub_pd(ix2,jx0);
1399 dy20 = _mm_sub_pd(iy2,jy0);
1400 dz20 = _mm_sub_pd(iz2,jz0);
1401 dx21 = _mm_sub_pd(ix2,jx1);
1402 dy21 = _mm_sub_pd(iy2,jy1);
1403 dz21 = _mm_sub_pd(iz2,jz1);
1404 dx22 = _mm_sub_pd(ix2,jx2);
1405 dy22 = _mm_sub_pd(iy2,jy2);
1406 dz22 = _mm_sub_pd(iz2,jz2);
1408 /* Calculate squared distance and things based on it */
1409 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1410 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1411 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1412 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1413 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1414 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1415 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1416 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1417 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1419 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1420 rinv01 = gmx_mm_invsqrt_pd(rsq01);
1421 rinv02 = gmx_mm_invsqrt_pd(rsq02);
1422 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1423 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1424 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1425 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1426 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1427 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1429 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1431 fjx0 = _mm_setzero_pd();
1432 fjy0 = _mm_setzero_pd();
1433 fjz0 = _mm_setzero_pd();
1434 fjx1 = _mm_setzero_pd();
1435 fjy1 = _mm_setzero_pd();
1436 fjz1 = _mm_setzero_pd();
1437 fjx2 = _mm_setzero_pd();
1438 fjy2 = _mm_setzero_pd();
1439 fjz2 = _mm_setzero_pd();
1441 /**************************
1442 * CALCULATE INTERACTIONS *
1443 **************************/
1445 r00 = _mm_mul_pd(rsq00,rinv00);
1447 /* Calculate table index by multiplying r with table scale and truncate to integer */
1448 rt = _mm_mul_pd(r00,vftabscale);
1449 vfitab = _mm_cvttpd_epi32(rt);
1451 vfeps = _mm_frcz_pd(rt);
1453 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1455 twovfeps = _mm_add_pd(vfeps,vfeps);
1456 vfitab = _mm_slli_epi32(vfitab,2);
1458 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1459 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1460 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1461 GMX_MM_TRANSPOSE2_PD(Y,F);
1462 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1463 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1464 GMX_MM_TRANSPOSE2_PD(G,H);
1465 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1466 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1467 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
1469 /* LENNARD-JONES DISPERSION/REPULSION */
1471 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1472 fvdw = _mm_mul_pd(_mm_msub_pd(c12_00,rinvsix,c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1474 fscal = _mm_add_pd(felec,fvdw);
1476 /* Update vectorial force */
1477 fix0 = _mm_macc_pd(dx00,fscal,fix0);
1478 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
1479 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
1481 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
1482 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
1483 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
1485 /**************************
1486 * CALCULATE INTERACTIONS *
1487 **************************/
1489 r01 = _mm_mul_pd(rsq01,rinv01);
1491 /* Calculate table index by multiplying r with table scale and truncate to integer */
1492 rt = _mm_mul_pd(r01,vftabscale);
1493 vfitab = _mm_cvttpd_epi32(rt);
1495 vfeps = _mm_frcz_pd(rt);
1497 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1499 twovfeps = _mm_add_pd(vfeps,vfeps);
1500 vfitab = _mm_slli_epi32(vfitab,2);
1502 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1503 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1504 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1505 GMX_MM_TRANSPOSE2_PD(Y,F);
1506 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1507 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1508 GMX_MM_TRANSPOSE2_PD(G,H);
1509 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1510 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1511 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq01,FF),_mm_mul_pd(vftabscale,rinv01)));
1515 /* Update vectorial force */
1516 fix0 = _mm_macc_pd(dx01,fscal,fix0);
1517 fiy0 = _mm_macc_pd(dy01,fscal,fiy0);
1518 fiz0 = _mm_macc_pd(dz01,fscal,fiz0);
1520 fjx1 = _mm_macc_pd(dx01,fscal,fjx1);
1521 fjy1 = _mm_macc_pd(dy01,fscal,fjy1);
1522 fjz1 = _mm_macc_pd(dz01,fscal,fjz1);
1524 /**************************
1525 * CALCULATE INTERACTIONS *
1526 **************************/
1528 r02 = _mm_mul_pd(rsq02,rinv02);
1530 /* Calculate table index by multiplying r with table scale and truncate to integer */
1531 rt = _mm_mul_pd(r02,vftabscale);
1532 vfitab = _mm_cvttpd_epi32(rt);
1534 vfeps = _mm_frcz_pd(rt);
1536 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1538 twovfeps = _mm_add_pd(vfeps,vfeps);
1539 vfitab = _mm_slli_epi32(vfitab,2);
1541 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1542 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1543 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1544 GMX_MM_TRANSPOSE2_PD(Y,F);
1545 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1546 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1547 GMX_MM_TRANSPOSE2_PD(G,H);
1548 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1549 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1550 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq02,FF),_mm_mul_pd(vftabscale,rinv02)));
1554 /* Update vectorial force */
1555 fix0 = _mm_macc_pd(dx02,fscal,fix0);
1556 fiy0 = _mm_macc_pd(dy02,fscal,fiy0);
1557 fiz0 = _mm_macc_pd(dz02,fscal,fiz0);
1559 fjx2 = _mm_macc_pd(dx02,fscal,fjx2);
1560 fjy2 = _mm_macc_pd(dy02,fscal,fjy2);
1561 fjz2 = _mm_macc_pd(dz02,fscal,fjz2);
1563 /**************************
1564 * CALCULATE INTERACTIONS *
1565 **************************/
1567 r10 = _mm_mul_pd(rsq10,rinv10);
1569 /* Calculate table index by multiplying r with table scale and truncate to integer */
1570 rt = _mm_mul_pd(r10,vftabscale);
1571 vfitab = _mm_cvttpd_epi32(rt);
1573 vfeps = _mm_frcz_pd(rt);
1575 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1577 twovfeps = _mm_add_pd(vfeps,vfeps);
1578 vfitab = _mm_slli_epi32(vfitab,2);
1580 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1581 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1582 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1583 GMX_MM_TRANSPOSE2_PD(Y,F);
1584 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1585 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1586 GMX_MM_TRANSPOSE2_PD(G,H);
1587 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1588 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1589 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
1593 /* Update vectorial force */
1594 fix1 = _mm_macc_pd(dx10,fscal,fix1);
1595 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
1596 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
1598 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
1599 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
1600 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
1602 /**************************
1603 * CALCULATE INTERACTIONS *
1604 **************************/
1606 r11 = _mm_mul_pd(rsq11,rinv11);
1608 /* Calculate table index by multiplying r with table scale and truncate to integer */
1609 rt = _mm_mul_pd(r11,vftabscale);
1610 vfitab = _mm_cvttpd_epi32(rt);
1612 vfeps = _mm_frcz_pd(rt);
1614 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1616 twovfeps = _mm_add_pd(vfeps,vfeps);
1617 vfitab = _mm_slli_epi32(vfitab,2);
1619 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1620 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1621 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1622 GMX_MM_TRANSPOSE2_PD(Y,F);
1623 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1624 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1625 GMX_MM_TRANSPOSE2_PD(G,H);
1626 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1627 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1628 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq11,FF),_mm_mul_pd(vftabscale,rinv11)));
1632 /* Update vectorial force */
1633 fix1 = _mm_macc_pd(dx11,fscal,fix1);
1634 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
1635 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
1637 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
1638 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
1639 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
1641 /**************************
1642 * CALCULATE INTERACTIONS *
1643 **************************/
1645 r12 = _mm_mul_pd(rsq12,rinv12);
1647 /* Calculate table index by multiplying r with table scale and truncate to integer */
1648 rt = _mm_mul_pd(r12,vftabscale);
1649 vfitab = _mm_cvttpd_epi32(rt);
1651 vfeps = _mm_frcz_pd(rt);
1653 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1655 twovfeps = _mm_add_pd(vfeps,vfeps);
1656 vfitab = _mm_slli_epi32(vfitab,2);
1658 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1659 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1660 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1661 GMX_MM_TRANSPOSE2_PD(Y,F);
1662 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1663 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1664 GMX_MM_TRANSPOSE2_PD(G,H);
1665 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1666 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1667 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq12,FF),_mm_mul_pd(vftabscale,rinv12)));
1671 /* Update vectorial force */
1672 fix1 = _mm_macc_pd(dx12,fscal,fix1);
1673 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
1674 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
1676 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
1677 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
1678 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
1680 /**************************
1681 * CALCULATE INTERACTIONS *
1682 **************************/
1684 r20 = _mm_mul_pd(rsq20,rinv20);
1686 /* Calculate table index by multiplying r with table scale and truncate to integer */
1687 rt = _mm_mul_pd(r20,vftabscale);
1688 vfitab = _mm_cvttpd_epi32(rt);
1690 vfeps = _mm_frcz_pd(rt);
1692 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1694 twovfeps = _mm_add_pd(vfeps,vfeps);
1695 vfitab = _mm_slli_epi32(vfitab,2);
1697 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1698 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1699 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1700 GMX_MM_TRANSPOSE2_PD(Y,F);
1701 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1702 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1703 GMX_MM_TRANSPOSE2_PD(G,H);
1704 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1705 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1706 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
1710 /* Update vectorial force */
1711 fix2 = _mm_macc_pd(dx20,fscal,fix2);
1712 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
1713 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
1715 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
1716 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
1717 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
1719 /**************************
1720 * CALCULATE INTERACTIONS *
1721 **************************/
1723 r21 = _mm_mul_pd(rsq21,rinv21);
1725 /* Calculate table index by multiplying r with table scale and truncate to integer */
1726 rt = _mm_mul_pd(r21,vftabscale);
1727 vfitab = _mm_cvttpd_epi32(rt);
1729 vfeps = _mm_frcz_pd(rt);
1731 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1733 twovfeps = _mm_add_pd(vfeps,vfeps);
1734 vfitab = _mm_slli_epi32(vfitab,2);
1736 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1737 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1738 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1739 GMX_MM_TRANSPOSE2_PD(Y,F);
1740 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1741 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1742 GMX_MM_TRANSPOSE2_PD(G,H);
1743 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1744 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1745 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq21,FF),_mm_mul_pd(vftabscale,rinv21)));
1749 /* Update vectorial force */
1750 fix2 = _mm_macc_pd(dx21,fscal,fix2);
1751 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
1752 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
1754 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
1755 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
1756 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
1758 /**************************
1759 * CALCULATE INTERACTIONS *
1760 **************************/
1762 r22 = _mm_mul_pd(rsq22,rinv22);
1764 /* Calculate table index by multiplying r with table scale and truncate to integer */
1765 rt = _mm_mul_pd(r22,vftabscale);
1766 vfitab = _mm_cvttpd_epi32(rt);
1768 vfeps = _mm_frcz_pd(rt);
1770 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1772 twovfeps = _mm_add_pd(vfeps,vfeps);
1773 vfitab = _mm_slli_epi32(vfitab,2);
1775 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1776 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1777 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1778 GMX_MM_TRANSPOSE2_PD(Y,F);
1779 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1780 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1781 GMX_MM_TRANSPOSE2_PD(G,H);
1782 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1783 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1784 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq22,FF),_mm_mul_pd(vftabscale,rinv22)));
1788 /* Update vectorial force */
1789 fix2 = _mm_macc_pd(dx22,fscal,fix2);
1790 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
1791 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
1793 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
1794 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
1795 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
1797 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1799 /* Inner loop uses 386 flops */
1802 if(jidx<j_index_end)
1806 j_coord_offsetA = DIM*jnrA;
1808 /* load j atom coordinates */
1809 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1810 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1812 /* Calculate displacement vector */
1813 dx00 = _mm_sub_pd(ix0,jx0);
1814 dy00 = _mm_sub_pd(iy0,jy0);
1815 dz00 = _mm_sub_pd(iz0,jz0);
1816 dx01 = _mm_sub_pd(ix0,jx1);
1817 dy01 = _mm_sub_pd(iy0,jy1);
1818 dz01 = _mm_sub_pd(iz0,jz1);
1819 dx02 = _mm_sub_pd(ix0,jx2);
1820 dy02 = _mm_sub_pd(iy0,jy2);
1821 dz02 = _mm_sub_pd(iz0,jz2);
1822 dx10 = _mm_sub_pd(ix1,jx0);
1823 dy10 = _mm_sub_pd(iy1,jy0);
1824 dz10 = _mm_sub_pd(iz1,jz0);
1825 dx11 = _mm_sub_pd(ix1,jx1);
1826 dy11 = _mm_sub_pd(iy1,jy1);
1827 dz11 = _mm_sub_pd(iz1,jz1);
1828 dx12 = _mm_sub_pd(ix1,jx2);
1829 dy12 = _mm_sub_pd(iy1,jy2);
1830 dz12 = _mm_sub_pd(iz1,jz2);
1831 dx20 = _mm_sub_pd(ix2,jx0);
1832 dy20 = _mm_sub_pd(iy2,jy0);
1833 dz20 = _mm_sub_pd(iz2,jz0);
1834 dx21 = _mm_sub_pd(ix2,jx1);
1835 dy21 = _mm_sub_pd(iy2,jy1);
1836 dz21 = _mm_sub_pd(iz2,jz1);
1837 dx22 = _mm_sub_pd(ix2,jx2);
1838 dy22 = _mm_sub_pd(iy2,jy2);
1839 dz22 = _mm_sub_pd(iz2,jz2);
1841 /* Calculate squared distance and things based on it */
1842 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1843 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1844 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1845 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1846 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1847 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1848 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1849 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1850 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1852 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1853 rinv01 = gmx_mm_invsqrt_pd(rsq01);
1854 rinv02 = gmx_mm_invsqrt_pd(rsq02);
1855 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1856 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1857 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1858 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1859 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1860 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1862 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1864 fjx0 = _mm_setzero_pd();
1865 fjy0 = _mm_setzero_pd();
1866 fjz0 = _mm_setzero_pd();
1867 fjx1 = _mm_setzero_pd();
1868 fjy1 = _mm_setzero_pd();
1869 fjz1 = _mm_setzero_pd();
1870 fjx2 = _mm_setzero_pd();
1871 fjy2 = _mm_setzero_pd();
1872 fjz2 = _mm_setzero_pd();
1874 /**************************
1875 * CALCULATE INTERACTIONS *
1876 **************************/
1878 r00 = _mm_mul_pd(rsq00,rinv00);
1880 /* Calculate table index by multiplying r with table scale and truncate to integer */
1881 rt = _mm_mul_pd(r00,vftabscale);
1882 vfitab = _mm_cvttpd_epi32(rt);
1884 vfeps = _mm_frcz_pd(rt);
1886 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1888 twovfeps = _mm_add_pd(vfeps,vfeps);
1889 vfitab = _mm_slli_epi32(vfitab,2);
1891 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1892 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1893 F = _mm_setzero_pd();
1894 GMX_MM_TRANSPOSE2_PD(Y,F);
1895 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1896 H = _mm_setzero_pd();
1897 GMX_MM_TRANSPOSE2_PD(G,H);
1898 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1899 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1900 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
1902 /* LENNARD-JONES DISPERSION/REPULSION */
1904 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1905 fvdw = _mm_mul_pd(_mm_msub_pd(c12_00,rinvsix,c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1907 fscal = _mm_add_pd(felec,fvdw);
1909 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1911 /* Update vectorial force */
1912 fix0 = _mm_macc_pd(dx00,fscal,fix0);
1913 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
1914 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
1916 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
1917 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
1918 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
1920 /**************************
1921 * CALCULATE INTERACTIONS *
1922 **************************/
1924 r01 = _mm_mul_pd(rsq01,rinv01);
1926 /* Calculate table index by multiplying r with table scale and truncate to integer */
1927 rt = _mm_mul_pd(r01,vftabscale);
1928 vfitab = _mm_cvttpd_epi32(rt);
1930 vfeps = _mm_frcz_pd(rt);
1932 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1934 twovfeps = _mm_add_pd(vfeps,vfeps);
1935 vfitab = _mm_slli_epi32(vfitab,2);
1937 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1938 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1939 F = _mm_setzero_pd();
1940 GMX_MM_TRANSPOSE2_PD(Y,F);
1941 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1942 H = _mm_setzero_pd();
1943 GMX_MM_TRANSPOSE2_PD(G,H);
1944 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1945 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1946 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq01,FF),_mm_mul_pd(vftabscale,rinv01)));
1950 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1952 /* Update vectorial force */
1953 fix0 = _mm_macc_pd(dx01,fscal,fix0);
1954 fiy0 = _mm_macc_pd(dy01,fscal,fiy0);
1955 fiz0 = _mm_macc_pd(dz01,fscal,fiz0);
1957 fjx1 = _mm_macc_pd(dx01,fscal,fjx1);
1958 fjy1 = _mm_macc_pd(dy01,fscal,fjy1);
1959 fjz1 = _mm_macc_pd(dz01,fscal,fjz1);
1961 /**************************
1962 * CALCULATE INTERACTIONS *
1963 **************************/
1965 r02 = _mm_mul_pd(rsq02,rinv02);
1967 /* Calculate table index by multiplying r with table scale and truncate to integer */
1968 rt = _mm_mul_pd(r02,vftabscale);
1969 vfitab = _mm_cvttpd_epi32(rt);
1971 vfeps = _mm_frcz_pd(rt);
1973 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1975 twovfeps = _mm_add_pd(vfeps,vfeps);
1976 vfitab = _mm_slli_epi32(vfitab,2);
1978 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1979 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1980 F = _mm_setzero_pd();
1981 GMX_MM_TRANSPOSE2_PD(Y,F);
1982 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1983 H = _mm_setzero_pd();
1984 GMX_MM_TRANSPOSE2_PD(G,H);
1985 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1986 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1987 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq02,FF),_mm_mul_pd(vftabscale,rinv02)));
1991 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1993 /* Update vectorial force */
1994 fix0 = _mm_macc_pd(dx02,fscal,fix0);
1995 fiy0 = _mm_macc_pd(dy02,fscal,fiy0);
1996 fiz0 = _mm_macc_pd(dz02,fscal,fiz0);
1998 fjx2 = _mm_macc_pd(dx02,fscal,fjx2);
1999 fjy2 = _mm_macc_pd(dy02,fscal,fjy2);
2000 fjz2 = _mm_macc_pd(dz02,fscal,fjz2);
2002 /**************************
2003 * CALCULATE INTERACTIONS *
2004 **************************/
2006 r10 = _mm_mul_pd(rsq10,rinv10);
2008 /* Calculate table index by multiplying r with table scale and truncate to integer */
2009 rt = _mm_mul_pd(r10,vftabscale);
2010 vfitab = _mm_cvttpd_epi32(rt);
2012 vfeps = _mm_frcz_pd(rt);
2014 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2016 twovfeps = _mm_add_pd(vfeps,vfeps);
2017 vfitab = _mm_slli_epi32(vfitab,2);
2019 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2020 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2021 F = _mm_setzero_pd();
2022 GMX_MM_TRANSPOSE2_PD(Y,F);
2023 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
2024 H = _mm_setzero_pd();
2025 GMX_MM_TRANSPOSE2_PD(G,H);
2026 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
2027 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
2028 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
2032 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2034 /* Update vectorial force */
2035 fix1 = _mm_macc_pd(dx10,fscal,fix1);
2036 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
2037 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
2039 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
2040 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
2041 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
2043 /**************************
2044 * CALCULATE INTERACTIONS *
2045 **************************/
2047 r11 = _mm_mul_pd(rsq11,rinv11);
2049 /* Calculate table index by multiplying r with table scale and truncate to integer */
2050 rt = _mm_mul_pd(r11,vftabscale);
2051 vfitab = _mm_cvttpd_epi32(rt);
2053 vfeps = _mm_frcz_pd(rt);
2055 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2057 twovfeps = _mm_add_pd(vfeps,vfeps);
2058 vfitab = _mm_slli_epi32(vfitab,2);
2060 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2061 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2062 F = _mm_setzero_pd();
2063 GMX_MM_TRANSPOSE2_PD(Y,F);
2064 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
2065 H = _mm_setzero_pd();
2066 GMX_MM_TRANSPOSE2_PD(G,H);
2067 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
2068 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
2069 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq11,FF),_mm_mul_pd(vftabscale,rinv11)));
2073 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2075 /* Update vectorial force */
2076 fix1 = _mm_macc_pd(dx11,fscal,fix1);
2077 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
2078 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
2080 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
2081 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
2082 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
2084 /**************************
2085 * CALCULATE INTERACTIONS *
2086 **************************/
2088 r12 = _mm_mul_pd(rsq12,rinv12);
2090 /* Calculate table index by multiplying r with table scale and truncate to integer */
2091 rt = _mm_mul_pd(r12,vftabscale);
2092 vfitab = _mm_cvttpd_epi32(rt);
2094 vfeps = _mm_frcz_pd(rt);
2096 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2098 twovfeps = _mm_add_pd(vfeps,vfeps);
2099 vfitab = _mm_slli_epi32(vfitab,2);
2101 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2102 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2103 F = _mm_setzero_pd();
2104 GMX_MM_TRANSPOSE2_PD(Y,F);
2105 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
2106 H = _mm_setzero_pd();
2107 GMX_MM_TRANSPOSE2_PD(G,H);
2108 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
2109 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
2110 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq12,FF),_mm_mul_pd(vftabscale,rinv12)));
2114 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2116 /* Update vectorial force */
2117 fix1 = _mm_macc_pd(dx12,fscal,fix1);
2118 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
2119 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
2121 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
2122 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
2123 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
2125 /**************************
2126 * CALCULATE INTERACTIONS *
2127 **************************/
2129 r20 = _mm_mul_pd(rsq20,rinv20);
2131 /* Calculate table index by multiplying r with table scale and truncate to integer */
2132 rt = _mm_mul_pd(r20,vftabscale);
2133 vfitab = _mm_cvttpd_epi32(rt);
2135 vfeps = _mm_frcz_pd(rt);
2137 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2139 twovfeps = _mm_add_pd(vfeps,vfeps);
2140 vfitab = _mm_slli_epi32(vfitab,2);
2142 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2143 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2144 F = _mm_setzero_pd();
2145 GMX_MM_TRANSPOSE2_PD(Y,F);
2146 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
2147 H = _mm_setzero_pd();
2148 GMX_MM_TRANSPOSE2_PD(G,H);
2149 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
2150 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
2151 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
2155 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2157 /* Update vectorial force */
2158 fix2 = _mm_macc_pd(dx20,fscal,fix2);
2159 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
2160 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
2162 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
2163 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
2164 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
2166 /**************************
2167 * CALCULATE INTERACTIONS *
2168 **************************/
2170 r21 = _mm_mul_pd(rsq21,rinv21);
2172 /* Calculate table index by multiplying r with table scale and truncate to integer */
2173 rt = _mm_mul_pd(r21,vftabscale);
2174 vfitab = _mm_cvttpd_epi32(rt);
2176 vfeps = _mm_frcz_pd(rt);
2178 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2180 twovfeps = _mm_add_pd(vfeps,vfeps);
2181 vfitab = _mm_slli_epi32(vfitab,2);
2183 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2184 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2185 F = _mm_setzero_pd();
2186 GMX_MM_TRANSPOSE2_PD(Y,F);
2187 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
2188 H = _mm_setzero_pd();
2189 GMX_MM_TRANSPOSE2_PD(G,H);
2190 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
2191 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
2192 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq21,FF),_mm_mul_pd(vftabscale,rinv21)));
2196 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2198 /* Update vectorial force */
2199 fix2 = _mm_macc_pd(dx21,fscal,fix2);
2200 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
2201 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
2203 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
2204 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
2205 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
2207 /**************************
2208 * CALCULATE INTERACTIONS *
2209 **************************/
2211 r22 = _mm_mul_pd(rsq22,rinv22);
2213 /* Calculate table index by multiplying r with table scale and truncate to integer */
2214 rt = _mm_mul_pd(r22,vftabscale);
2215 vfitab = _mm_cvttpd_epi32(rt);
2217 vfeps = _mm_frcz_pd(rt);
2219 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2221 twovfeps = _mm_add_pd(vfeps,vfeps);
2222 vfitab = _mm_slli_epi32(vfitab,2);
2224 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2225 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2226 F = _mm_setzero_pd();
2227 GMX_MM_TRANSPOSE2_PD(Y,F);
2228 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
2229 H = _mm_setzero_pd();
2230 GMX_MM_TRANSPOSE2_PD(G,H);
2231 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
2232 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
2233 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq22,FF),_mm_mul_pd(vftabscale,rinv22)));
2237 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2239 /* Update vectorial force */
2240 fix2 = _mm_macc_pd(dx22,fscal,fix2);
2241 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
2242 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
2244 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
2245 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
2246 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
2248 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2250 /* Inner loop uses 386 flops */
2253 /* End of innermost loop */
2255 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2256 f+i_coord_offset,fshift+i_shift_offset);
2258 /* Increment number of inner iterations */
2259 inneriter += j_index_end - j_index_start;
2261 /* Outer loop uses 18 flops */
2264 /* Increment number of outer iterations */
2267 /* Update outer/inner flops */
2269 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*386);