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36 * Note: this file was generated by the GROMACS avx_128_fma_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "gromacs/legacyheaders/types/simple.h"
46 #include "gromacs/math/vec.h"
47 #include "gromacs/legacyheaders/nrnb.h"
49 #include "gromacs/simd/math_x86_avx_128_fma_double.h"
50 #include "kernelutil_x86_avx_128_fma_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwLJ_GeomW3W3_VF_avx_128_fma_double
54 * Electrostatics interaction: CubicSplineTable
55 * VdW interaction: LennardJones
56 * Geometry: Water3-Water3
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecCSTab_VdwLJ_GeomW3W3_VF_avx_128_fma_double
61 (t_nblist * gmx_restrict nlist,
62 rvec * gmx_restrict xx,
63 rvec * gmx_restrict ff,
64 t_forcerec * gmx_restrict fr,
65 t_mdatoms * gmx_restrict mdatoms,
66 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
67 t_nrnb * gmx_restrict nrnb)
69 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
70 * just 0 for non-waters.
71 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
72 * jnr indices corresponding to data put in the four positions in the SIMD register.
74 int i_shift_offset,i_coord_offset,outeriter,inneriter;
75 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
77 int j_coord_offsetA,j_coord_offsetB;
78 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
80 real *shiftvec,*fshift,*x,*f;
81 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
83 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
85 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
87 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
88 int vdwjidx0A,vdwjidx0B;
89 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
90 int vdwjidx1A,vdwjidx1B;
91 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
92 int vdwjidx2A,vdwjidx2B;
93 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
94 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
95 __m128d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
96 __m128d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
97 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
98 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
99 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
100 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
101 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
102 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
103 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
106 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
109 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
110 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
112 __m128i ifour = _mm_set1_epi32(4);
113 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
115 __m128d dummy_mask,cutoff_mask;
116 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
117 __m128d one = _mm_set1_pd(1.0);
118 __m128d two = _mm_set1_pd(2.0);
124 jindex = nlist->jindex;
126 shiftidx = nlist->shift;
128 shiftvec = fr->shift_vec[0];
129 fshift = fr->fshift[0];
130 facel = _mm_set1_pd(fr->epsfac);
131 charge = mdatoms->chargeA;
132 nvdwtype = fr->ntype;
134 vdwtype = mdatoms->typeA;
136 vftab = kernel_data->table_elec->data;
137 vftabscale = _mm_set1_pd(kernel_data->table_elec->scale);
139 /* Setup water-specific parameters */
140 inr = nlist->iinr[0];
141 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
142 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
143 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
144 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
146 jq0 = _mm_set1_pd(charge[inr+0]);
147 jq1 = _mm_set1_pd(charge[inr+1]);
148 jq2 = _mm_set1_pd(charge[inr+2]);
149 vdwjidx0A = 2*vdwtype[inr+0];
150 qq00 = _mm_mul_pd(iq0,jq0);
151 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
152 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
153 qq01 = _mm_mul_pd(iq0,jq1);
154 qq02 = _mm_mul_pd(iq0,jq2);
155 qq10 = _mm_mul_pd(iq1,jq0);
156 qq11 = _mm_mul_pd(iq1,jq1);
157 qq12 = _mm_mul_pd(iq1,jq2);
158 qq20 = _mm_mul_pd(iq2,jq0);
159 qq21 = _mm_mul_pd(iq2,jq1);
160 qq22 = _mm_mul_pd(iq2,jq2);
162 /* Avoid stupid compiler warnings */
170 /* Start outer loop over neighborlists */
171 for(iidx=0; iidx<nri; iidx++)
173 /* Load shift vector for this list */
174 i_shift_offset = DIM*shiftidx[iidx];
176 /* Load limits for loop over neighbors */
177 j_index_start = jindex[iidx];
178 j_index_end = jindex[iidx+1];
180 /* Get outer coordinate index */
182 i_coord_offset = DIM*inr;
184 /* Load i particle coords and add shift vector */
185 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
186 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
188 fix0 = _mm_setzero_pd();
189 fiy0 = _mm_setzero_pd();
190 fiz0 = _mm_setzero_pd();
191 fix1 = _mm_setzero_pd();
192 fiy1 = _mm_setzero_pd();
193 fiz1 = _mm_setzero_pd();
194 fix2 = _mm_setzero_pd();
195 fiy2 = _mm_setzero_pd();
196 fiz2 = _mm_setzero_pd();
198 /* Reset potential sums */
199 velecsum = _mm_setzero_pd();
200 vvdwsum = _mm_setzero_pd();
202 /* Start inner kernel loop */
203 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
206 /* Get j neighbor index, and coordinate index */
209 j_coord_offsetA = DIM*jnrA;
210 j_coord_offsetB = DIM*jnrB;
212 /* load j atom coordinates */
213 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
214 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
216 /* Calculate displacement vector */
217 dx00 = _mm_sub_pd(ix0,jx0);
218 dy00 = _mm_sub_pd(iy0,jy0);
219 dz00 = _mm_sub_pd(iz0,jz0);
220 dx01 = _mm_sub_pd(ix0,jx1);
221 dy01 = _mm_sub_pd(iy0,jy1);
222 dz01 = _mm_sub_pd(iz0,jz1);
223 dx02 = _mm_sub_pd(ix0,jx2);
224 dy02 = _mm_sub_pd(iy0,jy2);
225 dz02 = _mm_sub_pd(iz0,jz2);
226 dx10 = _mm_sub_pd(ix1,jx0);
227 dy10 = _mm_sub_pd(iy1,jy0);
228 dz10 = _mm_sub_pd(iz1,jz0);
229 dx11 = _mm_sub_pd(ix1,jx1);
230 dy11 = _mm_sub_pd(iy1,jy1);
231 dz11 = _mm_sub_pd(iz1,jz1);
232 dx12 = _mm_sub_pd(ix1,jx2);
233 dy12 = _mm_sub_pd(iy1,jy2);
234 dz12 = _mm_sub_pd(iz1,jz2);
235 dx20 = _mm_sub_pd(ix2,jx0);
236 dy20 = _mm_sub_pd(iy2,jy0);
237 dz20 = _mm_sub_pd(iz2,jz0);
238 dx21 = _mm_sub_pd(ix2,jx1);
239 dy21 = _mm_sub_pd(iy2,jy1);
240 dz21 = _mm_sub_pd(iz2,jz1);
241 dx22 = _mm_sub_pd(ix2,jx2);
242 dy22 = _mm_sub_pd(iy2,jy2);
243 dz22 = _mm_sub_pd(iz2,jz2);
245 /* Calculate squared distance and things based on it */
246 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
247 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
248 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
249 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
250 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
251 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
252 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
253 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
254 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
256 rinv00 = gmx_mm_invsqrt_pd(rsq00);
257 rinv01 = gmx_mm_invsqrt_pd(rsq01);
258 rinv02 = gmx_mm_invsqrt_pd(rsq02);
259 rinv10 = gmx_mm_invsqrt_pd(rsq10);
260 rinv11 = gmx_mm_invsqrt_pd(rsq11);
261 rinv12 = gmx_mm_invsqrt_pd(rsq12);
262 rinv20 = gmx_mm_invsqrt_pd(rsq20);
263 rinv21 = gmx_mm_invsqrt_pd(rsq21);
264 rinv22 = gmx_mm_invsqrt_pd(rsq22);
266 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
268 fjx0 = _mm_setzero_pd();
269 fjy0 = _mm_setzero_pd();
270 fjz0 = _mm_setzero_pd();
271 fjx1 = _mm_setzero_pd();
272 fjy1 = _mm_setzero_pd();
273 fjz1 = _mm_setzero_pd();
274 fjx2 = _mm_setzero_pd();
275 fjy2 = _mm_setzero_pd();
276 fjz2 = _mm_setzero_pd();
278 /**************************
279 * CALCULATE INTERACTIONS *
280 **************************/
282 r00 = _mm_mul_pd(rsq00,rinv00);
284 /* Calculate table index by multiplying r with table scale and truncate to integer */
285 rt = _mm_mul_pd(r00,vftabscale);
286 vfitab = _mm_cvttpd_epi32(rt);
288 vfeps = _mm_frcz_pd(rt);
290 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
292 twovfeps = _mm_add_pd(vfeps,vfeps);
293 vfitab = _mm_slli_epi32(vfitab,2);
295 /* CUBIC SPLINE TABLE ELECTROSTATICS */
296 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
297 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
298 GMX_MM_TRANSPOSE2_PD(Y,F);
299 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
300 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
301 GMX_MM_TRANSPOSE2_PD(G,H);
302 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
303 VV = _mm_macc_pd(vfeps,Fp,Y);
304 velec = _mm_mul_pd(qq00,VV);
305 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
306 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
308 /* LENNARD-JONES DISPERSION/REPULSION */
310 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
311 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
312 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
313 vvdw = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
314 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
316 /* Update potential sum for this i atom from the interaction with this j atom. */
317 velecsum = _mm_add_pd(velecsum,velec);
318 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
320 fscal = _mm_add_pd(felec,fvdw);
322 /* Update vectorial force */
323 fix0 = _mm_macc_pd(dx00,fscal,fix0);
324 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
325 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
327 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
328 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
329 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
331 /**************************
332 * CALCULATE INTERACTIONS *
333 **************************/
335 r01 = _mm_mul_pd(rsq01,rinv01);
337 /* Calculate table index by multiplying r with table scale and truncate to integer */
338 rt = _mm_mul_pd(r01,vftabscale);
339 vfitab = _mm_cvttpd_epi32(rt);
341 vfeps = _mm_frcz_pd(rt);
343 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
345 twovfeps = _mm_add_pd(vfeps,vfeps);
346 vfitab = _mm_slli_epi32(vfitab,2);
348 /* CUBIC SPLINE TABLE ELECTROSTATICS */
349 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
350 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
351 GMX_MM_TRANSPOSE2_PD(Y,F);
352 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
353 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
354 GMX_MM_TRANSPOSE2_PD(G,H);
355 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
356 VV = _mm_macc_pd(vfeps,Fp,Y);
357 velec = _mm_mul_pd(qq01,VV);
358 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
359 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq01,FF),_mm_mul_pd(vftabscale,rinv01)));
361 /* Update potential sum for this i atom from the interaction with this j atom. */
362 velecsum = _mm_add_pd(velecsum,velec);
366 /* Update vectorial force */
367 fix0 = _mm_macc_pd(dx01,fscal,fix0);
368 fiy0 = _mm_macc_pd(dy01,fscal,fiy0);
369 fiz0 = _mm_macc_pd(dz01,fscal,fiz0);
371 fjx1 = _mm_macc_pd(dx01,fscal,fjx1);
372 fjy1 = _mm_macc_pd(dy01,fscal,fjy1);
373 fjz1 = _mm_macc_pd(dz01,fscal,fjz1);
375 /**************************
376 * CALCULATE INTERACTIONS *
377 **************************/
379 r02 = _mm_mul_pd(rsq02,rinv02);
381 /* Calculate table index by multiplying r with table scale and truncate to integer */
382 rt = _mm_mul_pd(r02,vftabscale);
383 vfitab = _mm_cvttpd_epi32(rt);
385 vfeps = _mm_frcz_pd(rt);
387 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
389 twovfeps = _mm_add_pd(vfeps,vfeps);
390 vfitab = _mm_slli_epi32(vfitab,2);
392 /* CUBIC SPLINE TABLE ELECTROSTATICS */
393 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
394 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
395 GMX_MM_TRANSPOSE2_PD(Y,F);
396 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
397 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
398 GMX_MM_TRANSPOSE2_PD(G,H);
399 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
400 VV = _mm_macc_pd(vfeps,Fp,Y);
401 velec = _mm_mul_pd(qq02,VV);
402 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
403 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq02,FF),_mm_mul_pd(vftabscale,rinv02)));
405 /* Update potential sum for this i atom from the interaction with this j atom. */
406 velecsum = _mm_add_pd(velecsum,velec);
410 /* Update vectorial force */
411 fix0 = _mm_macc_pd(dx02,fscal,fix0);
412 fiy0 = _mm_macc_pd(dy02,fscal,fiy0);
413 fiz0 = _mm_macc_pd(dz02,fscal,fiz0);
415 fjx2 = _mm_macc_pd(dx02,fscal,fjx2);
416 fjy2 = _mm_macc_pd(dy02,fscal,fjy2);
417 fjz2 = _mm_macc_pd(dz02,fscal,fjz2);
419 /**************************
420 * CALCULATE INTERACTIONS *
421 **************************/
423 r10 = _mm_mul_pd(rsq10,rinv10);
425 /* Calculate table index by multiplying r with table scale and truncate to integer */
426 rt = _mm_mul_pd(r10,vftabscale);
427 vfitab = _mm_cvttpd_epi32(rt);
429 vfeps = _mm_frcz_pd(rt);
431 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
433 twovfeps = _mm_add_pd(vfeps,vfeps);
434 vfitab = _mm_slli_epi32(vfitab,2);
436 /* CUBIC SPLINE TABLE ELECTROSTATICS */
437 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
438 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
439 GMX_MM_TRANSPOSE2_PD(Y,F);
440 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
441 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
442 GMX_MM_TRANSPOSE2_PD(G,H);
443 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
444 VV = _mm_macc_pd(vfeps,Fp,Y);
445 velec = _mm_mul_pd(qq10,VV);
446 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
447 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
449 /* Update potential sum for this i atom from the interaction with this j atom. */
450 velecsum = _mm_add_pd(velecsum,velec);
454 /* Update vectorial force */
455 fix1 = _mm_macc_pd(dx10,fscal,fix1);
456 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
457 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
459 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
460 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
461 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
463 /**************************
464 * CALCULATE INTERACTIONS *
465 **************************/
467 r11 = _mm_mul_pd(rsq11,rinv11);
469 /* Calculate table index by multiplying r with table scale and truncate to integer */
470 rt = _mm_mul_pd(r11,vftabscale);
471 vfitab = _mm_cvttpd_epi32(rt);
473 vfeps = _mm_frcz_pd(rt);
475 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
477 twovfeps = _mm_add_pd(vfeps,vfeps);
478 vfitab = _mm_slli_epi32(vfitab,2);
480 /* CUBIC SPLINE TABLE ELECTROSTATICS */
481 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
482 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
483 GMX_MM_TRANSPOSE2_PD(Y,F);
484 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
485 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
486 GMX_MM_TRANSPOSE2_PD(G,H);
487 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
488 VV = _mm_macc_pd(vfeps,Fp,Y);
489 velec = _mm_mul_pd(qq11,VV);
490 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
491 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq11,FF),_mm_mul_pd(vftabscale,rinv11)));
493 /* Update potential sum for this i atom from the interaction with this j atom. */
494 velecsum = _mm_add_pd(velecsum,velec);
498 /* Update vectorial force */
499 fix1 = _mm_macc_pd(dx11,fscal,fix1);
500 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
501 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
503 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
504 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
505 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
507 /**************************
508 * CALCULATE INTERACTIONS *
509 **************************/
511 r12 = _mm_mul_pd(rsq12,rinv12);
513 /* Calculate table index by multiplying r with table scale and truncate to integer */
514 rt = _mm_mul_pd(r12,vftabscale);
515 vfitab = _mm_cvttpd_epi32(rt);
517 vfeps = _mm_frcz_pd(rt);
519 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
521 twovfeps = _mm_add_pd(vfeps,vfeps);
522 vfitab = _mm_slli_epi32(vfitab,2);
524 /* CUBIC SPLINE TABLE ELECTROSTATICS */
525 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
526 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
527 GMX_MM_TRANSPOSE2_PD(Y,F);
528 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
529 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
530 GMX_MM_TRANSPOSE2_PD(G,H);
531 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
532 VV = _mm_macc_pd(vfeps,Fp,Y);
533 velec = _mm_mul_pd(qq12,VV);
534 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
535 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq12,FF),_mm_mul_pd(vftabscale,rinv12)));
537 /* Update potential sum for this i atom from the interaction with this j atom. */
538 velecsum = _mm_add_pd(velecsum,velec);
542 /* Update vectorial force */
543 fix1 = _mm_macc_pd(dx12,fscal,fix1);
544 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
545 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
547 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
548 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
549 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
551 /**************************
552 * CALCULATE INTERACTIONS *
553 **************************/
555 r20 = _mm_mul_pd(rsq20,rinv20);
557 /* Calculate table index by multiplying r with table scale and truncate to integer */
558 rt = _mm_mul_pd(r20,vftabscale);
559 vfitab = _mm_cvttpd_epi32(rt);
561 vfeps = _mm_frcz_pd(rt);
563 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
565 twovfeps = _mm_add_pd(vfeps,vfeps);
566 vfitab = _mm_slli_epi32(vfitab,2);
568 /* CUBIC SPLINE TABLE ELECTROSTATICS */
569 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
570 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
571 GMX_MM_TRANSPOSE2_PD(Y,F);
572 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
573 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
574 GMX_MM_TRANSPOSE2_PD(G,H);
575 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
576 VV = _mm_macc_pd(vfeps,Fp,Y);
577 velec = _mm_mul_pd(qq20,VV);
578 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
579 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
581 /* Update potential sum for this i atom from the interaction with this j atom. */
582 velecsum = _mm_add_pd(velecsum,velec);
586 /* Update vectorial force */
587 fix2 = _mm_macc_pd(dx20,fscal,fix2);
588 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
589 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
591 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
592 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
593 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
595 /**************************
596 * CALCULATE INTERACTIONS *
597 **************************/
599 r21 = _mm_mul_pd(rsq21,rinv21);
601 /* Calculate table index by multiplying r with table scale and truncate to integer */
602 rt = _mm_mul_pd(r21,vftabscale);
603 vfitab = _mm_cvttpd_epi32(rt);
605 vfeps = _mm_frcz_pd(rt);
607 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
609 twovfeps = _mm_add_pd(vfeps,vfeps);
610 vfitab = _mm_slli_epi32(vfitab,2);
612 /* CUBIC SPLINE TABLE ELECTROSTATICS */
613 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
614 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
615 GMX_MM_TRANSPOSE2_PD(Y,F);
616 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
617 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
618 GMX_MM_TRANSPOSE2_PD(G,H);
619 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
620 VV = _mm_macc_pd(vfeps,Fp,Y);
621 velec = _mm_mul_pd(qq21,VV);
622 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
623 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq21,FF),_mm_mul_pd(vftabscale,rinv21)));
625 /* Update potential sum for this i atom from the interaction with this j atom. */
626 velecsum = _mm_add_pd(velecsum,velec);
630 /* Update vectorial force */
631 fix2 = _mm_macc_pd(dx21,fscal,fix2);
632 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
633 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
635 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
636 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
637 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
639 /**************************
640 * CALCULATE INTERACTIONS *
641 **************************/
643 r22 = _mm_mul_pd(rsq22,rinv22);
645 /* Calculate table index by multiplying r with table scale and truncate to integer */
646 rt = _mm_mul_pd(r22,vftabscale);
647 vfitab = _mm_cvttpd_epi32(rt);
649 vfeps = _mm_frcz_pd(rt);
651 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
653 twovfeps = _mm_add_pd(vfeps,vfeps);
654 vfitab = _mm_slli_epi32(vfitab,2);
656 /* CUBIC SPLINE TABLE ELECTROSTATICS */
657 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
658 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
659 GMX_MM_TRANSPOSE2_PD(Y,F);
660 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
661 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
662 GMX_MM_TRANSPOSE2_PD(G,H);
663 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
664 VV = _mm_macc_pd(vfeps,Fp,Y);
665 velec = _mm_mul_pd(qq22,VV);
666 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
667 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq22,FF),_mm_mul_pd(vftabscale,rinv22)));
669 /* Update potential sum for this i atom from the interaction with this j atom. */
670 velecsum = _mm_add_pd(velecsum,velec);
674 /* Update vectorial force */
675 fix2 = _mm_macc_pd(dx22,fscal,fix2);
676 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
677 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
679 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
680 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
681 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
683 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
685 /* Inner loop uses 427 flops */
692 j_coord_offsetA = DIM*jnrA;
694 /* load j atom coordinates */
695 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
696 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
698 /* Calculate displacement vector */
699 dx00 = _mm_sub_pd(ix0,jx0);
700 dy00 = _mm_sub_pd(iy0,jy0);
701 dz00 = _mm_sub_pd(iz0,jz0);
702 dx01 = _mm_sub_pd(ix0,jx1);
703 dy01 = _mm_sub_pd(iy0,jy1);
704 dz01 = _mm_sub_pd(iz0,jz1);
705 dx02 = _mm_sub_pd(ix0,jx2);
706 dy02 = _mm_sub_pd(iy0,jy2);
707 dz02 = _mm_sub_pd(iz0,jz2);
708 dx10 = _mm_sub_pd(ix1,jx0);
709 dy10 = _mm_sub_pd(iy1,jy0);
710 dz10 = _mm_sub_pd(iz1,jz0);
711 dx11 = _mm_sub_pd(ix1,jx1);
712 dy11 = _mm_sub_pd(iy1,jy1);
713 dz11 = _mm_sub_pd(iz1,jz1);
714 dx12 = _mm_sub_pd(ix1,jx2);
715 dy12 = _mm_sub_pd(iy1,jy2);
716 dz12 = _mm_sub_pd(iz1,jz2);
717 dx20 = _mm_sub_pd(ix2,jx0);
718 dy20 = _mm_sub_pd(iy2,jy0);
719 dz20 = _mm_sub_pd(iz2,jz0);
720 dx21 = _mm_sub_pd(ix2,jx1);
721 dy21 = _mm_sub_pd(iy2,jy1);
722 dz21 = _mm_sub_pd(iz2,jz1);
723 dx22 = _mm_sub_pd(ix2,jx2);
724 dy22 = _mm_sub_pd(iy2,jy2);
725 dz22 = _mm_sub_pd(iz2,jz2);
727 /* Calculate squared distance and things based on it */
728 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
729 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
730 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
731 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
732 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
733 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
734 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
735 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
736 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
738 rinv00 = gmx_mm_invsqrt_pd(rsq00);
739 rinv01 = gmx_mm_invsqrt_pd(rsq01);
740 rinv02 = gmx_mm_invsqrt_pd(rsq02);
741 rinv10 = gmx_mm_invsqrt_pd(rsq10);
742 rinv11 = gmx_mm_invsqrt_pd(rsq11);
743 rinv12 = gmx_mm_invsqrt_pd(rsq12);
744 rinv20 = gmx_mm_invsqrt_pd(rsq20);
745 rinv21 = gmx_mm_invsqrt_pd(rsq21);
746 rinv22 = gmx_mm_invsqrt_pd(rsq22);
748 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
750 fjx0 = _mm_setzero_pd();
751 fjy0 = _mm_setzero_pd();
752 fjz0 = _mm_setzero_pd();
753 fjx1 = _mm_setzero_pd();
754 fjy1 = _mm_setzero_pd();
755 fjz1 = _mm_setzero_pd();
756 fjx2 = _mm_setzero_pd();
757 fjy2 = _mm_setzero_pd();
758 fjz2 = _mm_setzero_pd();
760 /**************************
761 * CALCULATE INTERACTIONS *
762 **************************/
764 r00 = _mm_mul_pd(rsq00,rinv00);
766 /* Calculate table index by multiplying r with table scale and truncate to integer */
767 rt = _mm_mul_pd(r00,vftabscale);
768 vfitab = _mm_cvttpd_epi32(rt);
770 vfeps = _mm_frcz_pd(rt);
772 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
774 twovfeps = _mm_add_pd(vfeps,vfeps);
775 vfitab = _mm_slli_epi32(vfitab,2);
777 /* CUBIC SPLINE TABLE ELECTROSTATICS */
778 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
779 F = _mm_setzero_pd();
780 GMX_MM_TRANSPOSE2_PD(Y,F);
781 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
782 H = _mm_setzero_pd();
783 GMX_MM_TRANSPOSE2_PD(G,H);
784 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
785 VV = _mm_macc_pd(vfeps,Fp,Y);
786 velec = _mm_mul_pd(qq00,VV);
787 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
788 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
790 /* LENNARD-JONES DISPERSION/REPULSION */
792 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
793 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
794 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
795 vvdw = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
796 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
798 /* Update potential sum for this i atom from the interaction with this j atom. */
799 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
800 velecsum = _mm_add_pd(velecsum,velec);
801 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
802 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
804 fscal = _mm_add_pd(felec,fvdw);
806 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
808 /* Update vectorial force */
809 fix0 = _mm_macc_pd(dx00,fscal,fix0);
810 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
811 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
813 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
814 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
815 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
817 /**************************
818 * CALCULATE INTERACTIONS *
819 **************************/
821 r01 = _mm_mul_pd(rsq01,rinv01);
823 /* Calculate table index by multiplying r with table scale and truncate to integer */
824 rt = _mm_mul_pd(r01,vftabscale);
825 vfitab = _mm_cvttpd_epi32(rt);
827 vfeps = _mm_frcz_pd(rt);
829 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
831 twovfeps = _mm_add_pd(vfeps,vfeps);
832 vfitab = _mm_slli_epi32(vfitab,2);
834 /* CUBIC SPLINE TABLE ELECTROSTATICS */
835 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
836 F = _mm_setzero_pd();
837 GMX_MM_TRANSPOSE2_PD(Y,F);
838 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
839 H = _mm_setzero_pd();
840 GMX_MM_TRANSPOSE2_PD(G,H);
841 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
842 VV = _mm_macc_pd(vfeps,Fp,Y);
843 velec = _mm_mul_pd(qq01,VV);
844 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
845 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq01,FF),_mm_mul_pd(vftabscale,rinv01)));
847 /* Update potential sum for this i atom from the interaction with this j atom. */
848 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
849 velecsum = _mm_add_pd(velecsum,velec);
853 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
855 /* Update vectorial force */
856 fix0 = _mm_macc_pd(dx01,fscal,fix0);
857 fiy0 = _mm_macc_pd(dy01,fscal,fiy0);
858 fiz0 = _mm_macc_pd(dz01,fscal,fiz0);
860 fjx1 = _mm_macc_pd(dx01,fscal,fjx1);
861 fjy1 = _mm_macc_pd(dy01,fscal,fjy1);
862 fjz1 = _mm_macc_pd(dz01,fscal,fjz1);
864 /**************************
865 * CALCULATE INTERACTIONS *
866 **************************/
868 r02 = _mm_mul_pd(rsq02,rinv02);
870 /* Calculate table index by multiplying r with table scale and truncate to integer */
871 rt = _mm_mul_pd(r02,vftabscale);
872 vfitab = _mm_cvttpd_epi32(rt);
874 vfeps = _mm_frcz_pd(rt);
876 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
878 twovfeps = _mm_add_pd(vfeps,vfeps);
879 vfitab = _mm_slli_epi32(vfitab,2);
881 /* CUBIC SPLINE TABLE ELECTROSTATICS */
882 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
883 F = _mm_setzero_pd();
884 GMX_MM_TRANSPOSE2_PD(Y,F);
885 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
886 H = _mm_setzero_pd();
887 GMX_MM_TRANSPOSE2_PD(G,H);
888 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
889 VV = _mm_macc_pd(vfeps,Fp,Y);
890 velec = _mm_mul_pd(qq02,VV);
891 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
892 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq02,FF),_mm_mul_pd(vftabscale,rinv02)));
894 /* Update potential sum for this i atom from the interaction with this j atom. */
895 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
896 velecsum = _mm_add_pd(velecsum,velec);
900 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
902 /* Update vectorial force */
903 fix0 = _mm_macc_pd(dx02,fscal,fix0);
904 fiy0 = _mm_macc_pd(dy02,fscal,fiy0);
905 fiz0 = _mm_macc_pd(dz02,fscal,fiz0);
907 fjx2 = _mm_macc_pd(dx02,fscal,fjx2);
908 fjy2 = _mm_macc_pd(dy02,fscal,fjy2);
909 fjz2 = _mm_macc_pd(dz02,fscal,fjz2);
911 /**************************
912 * CALCULATE INTERACTIONS *
913 **************************/
915 r10 = _mm_mul_pd(rsq10,rinv10);
917 /* Calculate table index by multiplying r with table scale and truncate to integer */
918 rt = _mm_mul_pd(r10,vftabscale);
919 vfitab = _mm_cvttpd_epi32(rt);
921 vfeps = _mm_frcz_pd(rt);
923 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
925 twovfeps = _mm_add_pd(vfeps,vfeps);
926 vfitab = _mm_slli_epi32(vfitab,2);
928 /* CUBIC SPLINE TABLE ELECTROSTATICS */
929 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
930 F = _mm_setzero_pd();
931 GMX_MM_TRANSPOSE2_PD(Y,F);
932 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
933 H = _mm_setzero_pd();
934 GMX_MM_TRANSPOSE2_PD(G,H);
935 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
936 VV = _mm_macc_pd(vfeps,Fp,Y);
937 velec = _mm_mul_pd(qq10,VV);
938 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
939 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
941 /* Update potential sum for this i atom from the interaction with this j atom. */
942 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
943 velecsum = _mm_add_pd(velecsum,velec);
947 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
949 /* Update vectorial force */
950 fix1 = _mm_macc_pd(dx10,fscal,fix1);
951 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
952 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
954 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
955 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
956 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
958 /**************************
959 * CALCULATE INTERACTIONS *
960 **************************/
962 r11 = _mm_mul_pd(rsq11,rinv11);
964 /* Calculate table index by multiplying r with table scale and truncate to integer */
965 rt = _mm_mul_pd(r11,vftabscale);
966 vfitab = _mm_cvttpd_epi32(rt);
968 vfeps = _mm_frcz_pd(rt);
970 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
972 twovfeps = _mm_add_pd(vfeps,vfeps);
973 vfitab = _mm_slli_epi32(vfitab,2);
975 /* CUBIC SPLINE TABLE ELECTROSTATICS */
976 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
977 F = _mm_setzero_pd();
978 GMX_MM_TRANSPOSE2_PD(Y,F);
979 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
980 H = _mm_setzero_pd();
981 GMX_MM_TRANSPOSE2_PD(G,H);
982 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
983 VV = _mm_macc_pd(vfeps,Fp,Y);
984 velec = _mm_mul_pd(qq11,VV);
985 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
986 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq11,FF),_mm_mul_pd(vftabscale,rinv11)));
988 /* Update potential sum for this i atom from the interaction with this j atom. */
989 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
990 velecsum = _mm_add_pd(velecsum,velec);
994 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
996 /* Update vectorial force */
997 fix1 = _mm_macc_pd(dx11,fscal,fix1);
998 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
999 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
1001 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
1002 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
1003 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
1005 /**************************
1006 * CALCULATE INTERACTIONS *
1007 **************************/
1009 r12 = _mm_mul_pd(rsq12,rinv12);
1011 /* Calculate table index by multiplying r with table scale and truncate to integer */
1012 rt = _mm_mul_pd(r12,vftabscale);
1013 vfitab = _mm_cvttpd_epi32(rt);
1015 vfeps = _mm_frcz_pd(rt);
1017 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1019 twovfeps = _mm_add_pd(vfeps,vfeps);
1020 vfitab = _mm_slli_epi32(vfitab,2);
1022 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1023 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1024 F = _mm_setzero_pd();
1025 GMX_MM_TRANSPOSE2_PD(Y,F);
1026 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1027 H = _mm_setzero_pd();
1028 GMX_MM_TRANSPOSE2_PD(G,H);
1029 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1030 VV = _mm_macc_pd(vfeps,Fp,Y);
1031 velec = _mm_mul_pd(qq12,VV);
1032 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1033 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq12,FF),_mm_mul_pd(vftabscale,rinv12)));
1035 /* Update potential sum for this i atom from the interaction with this j atom. */
1036 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1037 velecsum = _mm_add_pd(velecsum,velec);
1041 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1043 /* Update vectorial force */
1044 fix1 = _mm_macc_pd(dx12,fscal,fix1);
1045 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
1046 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
1048 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
1049 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
1050 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
1052 /**************************
1053 * CALCULATE INTERACTIONS *
1054 **************************/
1056 r20 = _mm_mul_pd(rsq20,rinv20);
1058 /* Calculate table index by multiplying r with table scale and truncate to integer */
1059 rt = _mm_mul_pd(r20,vftabscale);
1060 vfitab = _mm_cvttpd_epi32(rt);
1062 vfeps = _mm_frcz_pd(rt);
1064 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1066 twovfeps = _mm_add_pd(vfeps,vfeps);
1067 vfitab = _mm_slli_epi32(vfitab,2);
1069 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1070 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1071 F = _mm_setzero_pd();
1072 GMX_MM_TRANSPOSE2_PD(Y,F);
1073 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1074 H = _mm_setzero_pd();
1075 GMX_MM_TRANSPOSE2_PD(G,H);
1076 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1077 VV = _mm_macc_pd(vfeps,Fp,Y);
1078 velec = _mm_mul_pd(qq20,VV);
1079 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1080 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
1082 /* Update potential sum for this i atom from the interaction with this j atom. */
1083 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1084 velecsum = _mm_add_pd(velecsum,velec);
1088 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1090 /* Update vectorial force */
1091 fix2 = _mm_macc_pd(dx20,fscal,fix2);
1092 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
1093 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
1095 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
1096 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
1097 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
1099 /**************************
1100 * CALCULATE INTERACTIONS *
1101 **************************/
1103 r21 = _mm_mul_pd(rsq21,rinv21);
1105 /* Calculate table index by multiplying r with table scale and truncate to integer */
1106 rt = _mm_mul_pd(r21,vftabscale);
1107 vfitab = _mm_cvttpd_epi32(rt);
1109 vfeps = _mm_frcz_pd(rt);
1111 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1113 twovfeps = _mm_add_pd(vfeps,vfeps);
1114 vfitab = _mm_slli_epi32(vfitab,2);
1116 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1117 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1118 F = _mm_setzero_pd();
1119 GMX_MM_TRANSPOSE2_PD(Y,F);
1120 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1121 H = _mm_setzero_pd();
1122 GMX_MM_TRANSPOSE2_PD(G,H);
1123 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1124 VV = _mm_macc_pd(vfeps,Fp,Y);
1125 velec = _mm_mul_pd(qq21,VV);
1126 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1127 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq21,FF),_mm_mul_pd(vftabscale,rinv21)));
1129 /* Update potential sum for this i atom from the interaction with this j atom. */
1130 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1131 velecsum = _mm_add_pd(velecsum,velec);
1135 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1137 /* Update vectorial force */
1138 fix2 = _mm_macc_pd(dx21,fscal,fix2);
1139 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
1140 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
1142 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
1143 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
1144 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
1146 /**************************
1147 * CALCULATE INTERACTIONS *
1148 **************************/
1150 r22 = _mm_mul_pd(rsq22,rinv22);
1152 /* Calculate table index by multiplying r with table scale and truncate to integer */
1153 rt = _mm_mul_pd(r22,vftabscale);
1154 vfitab = _mm_cvttpd_epi32(rt);
1156 vfeps = _mm_frcz_pd(rt);
1158 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1160 twovfeps = _mm_add_pd(vfeps,vfeps);
1161 vfitab = _mm_slli_epi32(vfitab,2);
1163 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1164 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1165 F = _mm_setzero_pd();
1166 GMX_MM_TRANSPOSE2_PD(Y,F);
1167 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1168 H = _mm_setzero_pd();
1169 GMX_MM_TRANSPOSE2_PD(G,H);
1170 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1171 VV = _mm_macc_pd(vfeps,Fp,Y);
1172 velec = _mm_mul_pd(qq22,VV);
1173 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1174 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq22,FF),_mm_mul_pd(vftabscale,rinv22)));
1176 /* Update potential sum for this i atom from the interaction with this j atom. */
1177 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1178 velecsum = _mm_add_pd(velecsum,velec);
1182 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1184 /* Update vectorial force */
1185 fix2 = _mm_macc_pd(dx22,fscal,fix2);
1186 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
1187 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
1189 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
1190 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
1191 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
1193 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1195 /* Inner loop uses 427 flops */
1198 /* End of innermost loop */
1200 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1201 f+i_coord_offset,fshift+i_shift_offset);
1204 /* Update potential energies */
1205 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1206 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1208 /* Increment number of inner iterations */
1209 inneriter += j_index_end - j_index_start;
1211 /* Outer loop uses 20 flops */
1214 /* Increment number of outer iterations */
1217 /* Update outer/inner flops */
1219 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*427);
1222 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwLJ_GeomW3W3_F_avx_128_fma_double
1223 * Electrostatics interaction: CubicSplineTable
1224 * VdW interaction: LennardJones
1225 * Geometry: Water3-Water3
1226 * Calculate force/pot: Force
1229 nb_kernel_ElecCSTab_VdwLJ_GeomW3W3_F_avx_128_fma_double
1230 (t_nblist * gmx_restrict nlist,
1231 rvec * gmx_restrict xx,
1232 rvec * gmx_restrict ff,
1233 t_forcerec * gmx_restrict fr,
1234 t_mdatoms * gmx_restrict mdatoms,
1235 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1236 t_nrnb * gmx_restrict nrnb)
1238 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1239 * just 0 for non-waters.
1240 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1241 * jnr indices corresponding to data put in the four positions in the SIMD register.
1243 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1244 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1246 int j_coord_offsetA,j_coord_offsetB;
1247 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1248 real rcutoff_scalar;
1249 real *shiftvec,*fshift,*x,*f;
1250 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1252 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1254 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1256 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1257 int vdwjidx0A,vdwjidx0B;
1258 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1259 int vdwjidx1A,vdwjidx1B;
1260 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1261 int vdwjidx2A,vdwjidx2B;
1262 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1263 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1264 __m128d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1265 __m128d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1266 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1267 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1268 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1269 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1270 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1271 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1272 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
1275 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1278 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
1279 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
1281 __m128i ifour = _mm_set1_epi32(4);
1282 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
1284 __m128d dummy_mask,cutoff_mask;
1285 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1286 __m128d one = _mm_set1_pd(1.0);
1287 __m128d two = _mm_set1_pd(2.0);
1293 jindex = nlist->jindex;
1295 shiftidx = nlist->shift;
1297 shiftvec = fr->shift_vec[0];
1298 fshift = fr->fshift[0];
1299 facel = _mm_set1_pd(fr->epsfac);
1300 charge = mdatoms->chargeA;
1301 nvdwtype = fr->ntype;
1302 vdwparam = fr->nbfp;
1303 vdwtype = mdatoms->typeA;
1305 vftab = kernel_data->table_elec->data;
1306 vftabscale = _mm_set1_pd(kernel_data->table_elec->scale);
1308 /* Setup water-specific parameters */
1309 inr = nlist->iinr[0];
1310 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
1311 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1312 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1313 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1315 jq0 = _mm_set1_pd(charge[inr+0]);
1316 jq1 = _mm_set1_pd(charge[inr+1]);
1317 jq2 = _mm_set1_pd(charge[inr+2]);
1318 vdwjidx0A = 2*vdwtype[inr+0];
1319 qq00 = _mm_mul_pd(iq0,jq0);
1320 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1321 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1322 qq01 = _mm_mul_pd(iq0,jq1);
1323 qq02 = _mm_mul_pd(iq0,jq2);
1324 qq10 = _mm_mul_pd(iq1,jq0);
1325 qq11 = _mm_mul_pd(iq1,jq1);
1326 qq12 = _mm_mul_pd(iq1,jq2);
1327 qq20 = _mm_mul_pd(iq2,jq0);
1328 qq21 = _mm_mul_pd(iq2,jq1);
1329 qq22 = _mm_mul_pd(iq2,jq2);
1331 /* Avoid stupid compiler warnings */
1333 j_coord_offsetA = 0;
1334 j_coord_offsetB = 0;
1339 /* Start outer loop over neighborlists */
1340 for(iidx=0; iidx<nri; iidx++)
1342 /* Load shift vector for this list */
1343 i_shift_offset = DIM*shiftidx[iidx];
1345 /* Load limits for loop over neighbors */
1346 j_index_start = jindex[iidx];
1347 j_index_end = jindex[iidx+1];
1349 /* Get outer coordinate index */
1351 i_coord_offset = DIM*inr;
1353 /* Load i particle coords and add shift vector */
1354 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1355 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1357 fix0 = _mm_setzero_pd();
1358 fiy0 = _mm_setzero_pd();
1359 fiz0 = _mm_setzero_pd();
1360 fix1 = _mm_setzero_pd();
1361 fiy1 = _mm_setzero_pd();
1362 fiz1 = _mm_setzero_pd();
1363 fix2 = _mm_setzero_pd();
1364 fiy2 = _mm_setzero_pd();
1365 fiz2 = _mm_setzero_pd();
1367 /* Start inner kernel loop */
1368 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1371 /* Get j neighbor index, and coordinate index */
1373 jnrB = jjnr[jidx+1];
1374 j_coord_offsetA = DIM*jnrA;
1375 j_coord_offsetB = DIM*jnrB;
1377 /* load j atom coordinates */
1378 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1379 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1381 /* Calculate displacement vector */
1382 dx00 = _mm_sub_pd(ix0,jx0);
1383 dy00 = _mm_sub_pd(iy0,jy0);
1384 dz00 = _mm_sub_pd(iz0,jz0);
1385 dx01 = _mm_sub_pd(ix0,jx1);
1386 dy01 = _mm_sub_pd(iy0,jy1);
1387 dz01 = _mm_sub_pd(iz0,jz1);
1388 dx02 = _mm_sub_pd(ix0,jx2);
1389 dy02 = _mm_sub_pd(iy0,jy2);
1390 dz02 = _mm_sub_pd(iz0,jz2);
1391 dx10 = _mm_sub_pd(ix1,jx0);
1392 dy10 = _mm_sub_pd(iy1,jy0);
1393 dz10 = _mm_sub_pd(iz1,jz0);
1394 dx11 = _mm_sub_pd(ix1,jx1);
1395 dy11 = _mm_sub_pd(iy1,jy1);
1396 dz11 = _mm_sub_pd(iz1,jz1);
1397 dx12 = _mm_sub_pd(ix1,jx2);
1398 dy12 = _mm_sub_pd(iy1,jy2);
1399 dz12 = _mm_sub_pd(iz1,jz2);
1400 dx20 = _mm_sub_pd(ix2,jx0);
1401 dy20 = _mm_sub_pd(iy2,jy0);
1402 dz20 = _mm_sub_pd(iz2,jz0);
1403 dx21 = _mm_sub_pd(ix2,jx1);
1404 dy21 = _mm_sub_pd(iy2,jy1);
1405 dz21 = _mm_sub_pd(iz2,jz1);
1406 dx22 = _mm_sub_pd(ix2,jx2);
1407 dy22 = _mm_sub_pd(iy2,jy2);
1408 dz22 = _mm_sub_pd(iz2,jz2);
1410 /* Calculate squared distance and things based on it */
1411 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1412 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1413 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1414 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1415 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1416 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1417 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1418 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1419 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1421 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1422 rinv01 = gmx_mm_invsqrt_pd(rsq01);
1423 rinv02 = gmx_mm_invsqrt_pd(rsq02);
1424 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1425 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1426 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1427 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1428 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1429 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1431 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1433 fjx0 = _mm_setzero_pd();
1434 fjy0 = _mm_setzero_pd();
1435 fjz0 = _mm_setzero_pd();
1436 fjx1 = _mm_setzero_pd();
1437 fjy1 = _mm_setzero_pd();
1438 fjz1 = _mm_setzero_pd();
1439 fjx2 = _mm_setzero_pd();
1440 fjy2 = _mm_setzero_pd();
1441 fjz2 = _mm_setzero_pd();
1443 /**************************
1444 * CALCULATE INTERACTIONS *
1445 **************************/
1447 r00 = _mm_mul_pd(rsq00,rinv00);
1449 /* Calculate table index by multiplying r with table scale and truncate to integer */
1450 rt = _mm_mul_pd(r00,vftabscale);
1451 vfitab = _mm_cvttpd_epi32(rt);
1453 vfeps = _mm_frcz_pd(rt);
1455 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1457 twovfeps = _mm_add_pd(vfeps,vfeps);
1458 vfitab = _mm_slli_epi32(vfitab,2);
1460 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1461 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1462 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1463 GMX_MM_TRANSPOSE2_PD(Y,F);
1464 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1465 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1466 GMX_MM_TRANSPOSE2_PD(G,H);
1467 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1468 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1469 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
1471 /* LENNARD-JONES DISPERSION/REPULSION */
1473 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1474 fvdw = _mm_mul_pd(_mm_msub_pd(c12_00,rinvsix,c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1476 fscal = _mm_add_pd(felec,fvdw);
1478 /* Update vectorial force */
1479 fix0 = _mm_macc_pd(dx00,fscal,fix0);
1480 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
1481 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
1483 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
1484 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
1485 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
1487 /**************************
1488 * CALCULATE INTERACTIONS *
1489 **************************/
1491 r01 = _mm_mul_pd(rsq01,rinv01);
1493 /* Calculate table index by multiplying r with table scale and truncate to integer */
1494 rt = _mm_mul_pd(r01,vftabscale);
1495 vfitab = _mm_cvttpd_epi32(rt);
1497 vfeps = _mm_frcz_pd(rt);
1499 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1501 twovfeps = _mm_add_pd(vfeps,vfeps);
1502 vfitab = _mm_slli_epi32(vfitab,2);
1504 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1505 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1506 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1507 GMX_MM_TRANSPOSE2_PD(Y,F);
1508 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1509 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1510 GMX_MM_TRANSPOSE2_PD(G,H);
1511 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1512 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1513 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq01,FF),_mm_mul_pd(vftabscale,rinv01)));
1517 /* Update vectorial force */
1518 fix0 = _mm_macc_pd(dx01,fscal,fix0);
1519 fiy0 = _mm_macc_pd(dy01,fscal,fiy0);
1520 fiz0 = _mm_macc_pd(dz01,fscal,fiz0);
1522 fjx1 = _mm_macc_pd(dx01,fscal,fjx1);
1523 fjy1 = _mm_macc_pd(dy01,fscal,fjy1);
1524 fjz1 = _mm_macc_pd(dz01,fscal,fjz1);
1526 /**************************
1527 * CALCULATE INTERACTIONS *
1528 **************************/
1530 r02 = _mm_mul_pd(rsq02,rinv02);
1532 /* Calculate table index by multiplying r with table scale and truncate to integer */
1533 rt = _mm_mul_pd(r02,vftabscale);
1534 vfitab = _mm_cvttpd_epi32(rt);
1536 vfeps = _mm_frcz_pd(rt);
1538 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1540 twovfeps = _mm_add_pd(vfeps,vfeps);
1541 vfitab = _mm_slli_epi32(vfitab,2);
1543 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1544 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1545 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1546 GMX_MM_TRANSPOSE2_PD(Y,F);
1547 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1548 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1549 GMX_MM_TRANSPOSE2_PD(G,H);
1550 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1551 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1552 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq02,FF),_mm_mul_pd(vftabscale,rinv02)));
1556 /* Update vectorial force */
1557 fix0 = _mm_macc_pd(dx02,fscal,fix0);
1558 fiy0 = _mm_macc_pd(dy02,fscal,fiy0);
1559 fiz0 = _mm_macc_pd(dz02,fscal,fiz0);
1561 fjx2 = _mm_macc_pd(dx02,fscal,fjx2);
1562 fjy2 = _mm_macc_pd(dy02,fscal,fjy2);
1563 fjz2 = _mm_macc_pd(dz02,fscal,fjz2);
1565 /**************************
1566 * CALCULATE INTERACTIONS *
1567 **************************/
1569 r10 = _mm_mul_pd(rsq10,rinv10);
1571 /* Calculate table index by multiplying r with table scale and truncate to integer */
1572 rt = _mm_mul_pd(r10,vftabscale);
1573 vfitab = _mm_cvttpd_epi32(rt);
1575 vfeps = _mm_frcz_pd(rt);
1577 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1579 twovfeps = _mm_add_pd(vfeps,vfeps);
1580 vfitab = _mm_slli_epi32(vfitab,2);
1582 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1583 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1584 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1585 GMX_MM_TRANSPOSE2_PD(Y,F);
1586 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1587 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1588 GMX_MM_TRANSPOSE2_PD(G,H);
1589 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1590 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1591 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
1595 /* Update vectorial force */
1596 fix1 = _mm_macc_pd(dx10,fscal,fix1);
1597 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
1598 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
1600 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
1601 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
1602 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
1604 /**************************
1605 * CALCULATE INTERACTIONS *
1606 **************************/
1608 r11 = _mm_mul_pd(rsq11,rinv11);
1610 /* Calculate table index by multiplying r with table scale and truncate to integer */
1611 rt = _mm_mul_pd(r11,vftabscale);
1612 vfitab = _mm_cvttpd_epi32(rt);
1614 vfeps = _mm_frcz_pd(rt);
1616 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1618 twovfeps = _mm_add_pd(vfeps,vfeps);
1619 vfitab = _mm_slli_epi32(vfitab,2);
1621 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1622 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1623 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1624 GMX_MM_TRANSPOSE2_PD(Y,F);
1625 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1626 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1627 GMX_MM_TRANSPOSE2_PD(G,H);
1628 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1629 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1630 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq11,FF),_mm_mul_pd(vftabscale,rinv11)));
1634 /* Update vectorial force */
1635 fix1 = _mm_macc_pd(dx11,fscal,fix1);
1636 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
1637 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
1639 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
1640 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
1641 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
1643 /**************************
1644 * CALCULATE INTERACTIONS *
1645 **************************/
1647 r12 = _mm_mul_pd(rsq12,rinv12);
1649 /* Calculate table index by multiplying r with table scale and truncate to integer */
1650 rt = _mm_mul_pd(r12,vftabscale);
1651 vfitab = _mm_cvttpd_epi32(rt);
1653 vfeps = _mm_frcz_pd(rt);
1655 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1657 twovfeps = _mm_add_pd(vfeps,vfeps);
1658 vfitab = _mm_slli_epi32(vfitab,2);
1660 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1661 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1662 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1663 GMX_MM_TRANSPOSE2_PD(Y,F);
1664 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1665 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1666 GMX_MM_TRANSPOSE2_PD(G,H);
1667 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1668 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1669 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq12,FF),_mm_mul_pd(vftabscale,rinv12)));
1673 /* Update vectorial force */
1674 fix1 = _mm_macc_pd(dx12,fscal,fix1);
1675 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
1676 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
1678 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
1679 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
1680 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
1682 /**************************
1683 * CALCULATE INTERACTIONS *
1684 **************************/
1686 r20 = _mm_mul_pd(rsq20,rinv20);
1688 /* Calculate table index by multiplying r with table scale and truncate to integer */
1689 rt = _mm_mul_pd(r20,vftabscale);
1690 vfitab = _mm_cvttpd_epi32(rt);
1692 vfeps = _mm_frcz_pd(rt);
1694 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1696 twovfeps = _mm_add_pd(vfeps,vfeps);
1697 vfitab = _mm_slli_epi32(vfitab,2);
1699 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1700 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1701 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1702 GMX_MM_TRANSPOSE2_PD(Y,F);
1703 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1704 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1705 GMX_MM_TRANSPOSE2_PD(G,H);
1706 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1707 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1708 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
1712 /* Update vectorial force */
1713 fix2 = _mm_macc_pd(dx20,fscal,fix2);
1714 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
1715 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
1717 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
1718 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
1719 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
1721 /**************************
1722 * CALCULATE INTERACTIONS *
1723 **************************/
1725 r21 = _mm_mul_pd(rsq21,rinv21);
1727 /* Calculate table index by multiplying r with table scale and truncate to integer */
1728 rt = _mm_mul_pd(r21,vftabscale);
1729 vfitab = _mm_cvttpd_epi32(rt);
1731 vfeps = _mm_frcz_pd(rt);
1733 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1735 twovfeps = _mm_add_pd(vfeps,vfeps);
1736 vfitab = _mm_slli_epi32(vfitab,2);
1738 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1739 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1740 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1741 GMX_MM_TRANSPOSE2_PD(Y,F);
1742 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1743 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1744 GMX_MM_TRANSPOSE2_PD(G,H);
1745 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1746 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1747 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq21,FF),_mm_mul_pd(vftabscale,rinv21)));
1751 /* Update vectorial force */
1752 fix2 = _mm_macc_pd(dx21,fscal,fix2);
1753 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
1754 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
1756 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
1757 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
1758 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
1760 /**************************
1761 * CALCULATE INTERACTIONS *
1762 **************************/
1764 r22 = _mm_mul_pd(rsq22,rinv22);
1766 /* Calculate table index by multiplying r with table scale and truncate to integer */
1767 rt = _mm_mul_pd(r22,vftabscale);
1768 vfitab = _mm_cvttpd_epi32(rt);
1770 vfeps = _mm_frcz_pd(rt);
1772 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1774 twovfeps = _mm_add_pd(vfeps,vfeps);
1775 vfitab = _mm_slli_epi32(vfitab,2);
1777 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1778 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1779 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1780 GMX_MM_TRANSPOSE2_PD(Y,F);
1781 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1782 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1783 GMX_MM_TRANSPOSE2_PD(G,H);
1784 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1785 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1786 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq22,FF),_mm_mul_pd(vftabscale,rinv22)));
1790 /* Update vectorial force */
1791 fix2 = _mm_macc_pd(dx22,fscal,fix2);
1792 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
1793 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
1795 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
1796 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
1797 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
1799 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1801 /* Inner loop uses 386 flops */
1804 if(jidx<j_index_end)
1808 j_coord_offsetA = DIM*jnrA;
1810 /* load j atom coordinates */
1811 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1812 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1814 /* Calculate displacement vector */
1815 dx00 = _mm_sub_pd(ix0,jx0);
1816 dy00 = _mm_sub_pd(iy0,jy0);
1817 dz00 = _mm_sub_pd(iz0,jz0);
1818 dx01 = _mm_sub_pd(ix0,jx1);
1819 dy01 = _mm_sub_pd(iy0,jy1);
1820 dz01 = _mm_sub_pd(iz0,jz1);
1821 dx02 = _mm_sub_pd(ix0,jx2);
1822 dy02 = _mm_sub_pd(iy0,jy2);
1823 dz02 = _mm_sub_pd(iz0,jz2);
1824 dx10 = _mm_sub_pd(ix1,jx0);
1825 dy10 = _mm_sub_pd(iy1,jy0);
1826 dz10 = _mm_sub_pd(iz1,jz0);
1827 dx11 = _mm_sub_pd(ix1,jx1);
1828 dy11 = _mm_sub_pd(iy1,jy1);
1829 dz11 = _mm_sub_pd(iz1,jz1);
1830 dx12 = _mm_sub_pd(ix1,jx2);
1831 dy12 = _mm_sub_pd(iy1,jy2);
1832 dz12 = _mm_sub_pd(iz1,jz2);
1833 dx20 = _mm_sub_pd(ix2,jx0);
1834 dy20 = _mm_sub_pd(iy2,jy0);
1835 dz20 = _mm_sub_pd(iz2,jz0);
1836 dx21 = _mm_sub_pd(ix2,jx1);
1837 dy21 = _mm_sub_pd(iy2,jy1);
1838 dz21 = _mm_sub_pd(iz2,jz1);
1839 dx22 = _mm_sub_pd(ix2,jx2);
1840 dy22 = _mm_sub_pd(iy2,jy2);
1841 dz22 = _mm_sub_pd(iz2,jz2);
1843 /* Calculate squared distance and things based on it */
1844 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1845 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1846 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1847 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1848 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1849 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1850 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1851 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1852 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1854 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1855 rinv01 = gmx_mm_invsqrt_pd(rsq01);
1856 rinv02 = gmx_mm_invsqrt_pd(rsq02);
1857 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1858 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1859 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1860 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1861 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1862 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1864 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1866 fjx0 = _mm_setzero_pd();
1867 fjy0 = _mm_setzero_pd();
1868 fjz0 = _mm_setzero_pd();
1869 fjx1 = _mm_setzero_pd();
1870 fjy1 = _mm_setzero_pd();
1871 fjz1 = _mm_setzero_pd();
1872 fjx2 = _mm_setzero_pd();
1873 fjy2 = _mm_setzero_pd();
1874 fjz2 = _mm_setzero_pd();
1876 /**************************
1877 * CALCULATE INTERACTIONS *
1878 **************************/
1880 r00 = _mm_mul_pd(rsq00,rinv00);
1882 /* Calculate table index by multiplying r with table scale and truncate to integer */
1883 rt = _mm_mul_pd(r00,vftabscale);
1884 vfitab = _mm_cvttpd_epi32(rt);
1886 vfeps = _mm_frcz_pd(rt);
1888 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1890 twovfeps = _mm_add_pd(vfeps,vfeps);
1891 vfitab = _mm_slli_epi32(vfitab,2);
1893 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1894 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1895 F = _mm_setzero_pd();
1896 GMX_MM_TRANSPOSE2_PD(Y,F);
1897 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1898 H = _mm_setzero_pd();
1899 GMX_MM_TRANSPOSE2_PD(G,H);
1900 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1901 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1902 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
1904 /* LENNARD-JONES DISPERSION/REPULSION */
1906 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1907 fvdw = _mm_mul_pd(_mm_msub_pd(c12_00,rinvsix,c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1909 fscal = _mm_add_pd(felec,fvdw);
1911 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1913 /* Update vectorial force */
1914 fix0 = _mm_macc_pd(dx00,fscal,fix0);
1915 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
1916 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
1918 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
1919 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
1920 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
1922 /**************************
1923 * CALCULATE INTERACTIONS *
1924 **************************/
1926 r01 = _mm_mul_pd(rsq01,rinv01);
1928 /* Calculate table index by multiplying r with table scale and truncate to integer */
1929 rt = _mm_mul_pd(r01,vftabscale);
1930 vfitab = _mm_cvttpd_epi32(rt);
1932 vfeps = _mm_frcz_pd(rt);
1934 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1936 twovfeps = _mm_add_pd(vfeps,vfeps);
1937 vfitab = _mm_slli_epi32(vfitab,2);
1939 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1940 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1941 F = _mm_setzero_pd();
1942 GMX_MM_TRANSPOSE2_PD(Y,F);
1943 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1944 H = _mm_setzero_pd();
1945 GMX_MM_TRANSPOSE2_PD(G,H);
1946 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1947 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1948 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq01,FF),_mm_mul_pd(vftabscale,rinv01)));
1952 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1954 /* Update vectorial force */
1955 fix0 = _mm_macc_pd(dx01,fscal,fix0);
1956 fiy0 = _mm_macc_pd(dy01,fscal,fiy0);
1957 fiz0 = _mm_macc_pd(dz01,fscal,fiz0);
1959 fjx1 = _mm_macc_pd(dx01,fscal,fjx1);
1960 fjy1 = _mm_macc_pd(dy01,fscal,fjy1);
1961 fjz1 = _mm_macc_pd(dz01,fscal,fjz1);
1963 /**************************
1964 * CALCULATE INTERACTIONS *
1965 **************************/
1967 r02 = _mm_mul_pd(rsq02,rinv02);
1969 /* Calculate table index by multiplying r with table scale and truncate to integer */
1970 rt = _mm_mul_pd(r02,vftabscale);
1971 vfitab = _mm_cvttpd_epi32(rt);
1973 vfeps = _mm_frcz_pd(rt);
1975 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1977 twovfeps = _mm_add_pd(vfeps,vfeps);
1978 vfitab = _mm_slli_epi32(vfitab,2);
1980 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1981 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1982 F = _mm_setzero_pd();
1983 GMX_MM_TRANSPOSE2_PD(Y,F);
1984 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1985 H = _mm_setzero_pd();
1986 GMX_MM_TRANSPOSE2_PD(G,H);
1987 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1988 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1989 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq02,FF),_mm_mul_pd(vftabscale,rinv02)));
1993 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1995 /* Update vectorial force */
1996 fix0 = _mm_macc_pd(dx02,fscal,fix0);
1997 fiy0 = _mm_macc_pd(dy02,fscal,fiy0);
1998 fiz0 = _mm_macc_pd(dz02,fscal,fiz0);
2000 fjx2 = _mm_macc_pd(dx02,fscal,fjx2);
2001 fjy2 = _mm_macc_pd(dy02,fscal,fjy2);
2002 fjz2 = _mm_macc_pd(dz02,fscal,fjz2);
2004 /**************************
2005 * CALCULATE INTERACTIONS *
2006 **************************/
2008 r10 = _mm_mul_pd(rsq10,rinv10);
2010 /* Calculate table index by multiplying r with table scale and truncate to integer */
2011 rt = _mm_mul_pd(r10,vftabscale);
2012 vfitab = _mm_cvttpd_epi32(rt);
2014 vfeps = _mm_frcz_pd(rt);
2016 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2018 twovfeps = _mm_add_pd(vfeps,vfeps);
2019 vfitab = _mm_slli_epi32(vfitab,2);
2021 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2022 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2023 F = _mm_setzero_pd();
2024 GMX_MM_TRANSPOSE2_PD(Y,F);
2025 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
2026 H = _mm_setzero_pd();
2027 GMX_MM_TRANSPOSE2_PD(G,H);
2028 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
2029 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
2030 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
2034 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2036 /* Update vectorial force */
2037 fix1 = _mm_macc_pd(dx10,fscal,fix1);
2038 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
2039 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
2041 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
2042 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
2043 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
2045 /**************************
2046 * CALCULATE INTERACTIONS *
2047 **************************/
2049 r11 = _mm_mul_pd(rsq11,rinv11);
2051 /* Calculate table index by multiplying r with table scale and truncate to integer */
2052 rt = _mm_mul_pd(r11,vftabscale);
2053 vfitab = _mm_cvttpd_epi32(rt);
2055 vfeps = _mm_frcz_pd(rt);
2057 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2059 twovfeps = _mm_add_pd(vfeps,vfeps);
2060 vfitab = _mm_slli_epi32(vfitab,2);
2062 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2063 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2064 F = _mm_setzero_pd();
2065 GMX_MM_TRANSPOSE2_PD(Y,F);
2066 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
2067 H = _mm_setzero_pd();
2068 GMX_MM_TRANSPOSE2_PD(G,H);
2069 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
2070 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
2071 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq11,FF),_mm_mul_pd(vftabscale,rinv11)));
2075 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2077 /* Update vectorial force */
2078 fix1 = _mm_macc_pd(dx11,fscal,fix1);
2079 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
2080 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
2082 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
2083 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
2084 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
2086 /**************************
2087 * CALCULATE INTERACTIONS *
2088 **************************/
2090 r12 = _mm_mul_pd(rsq12,rinv12);
2092 /* Calculate table index by multiplying r with table scale and truncate to integer */
2093 rt = _mm_mul_pd(r12,vftabscale);
2094 vfitab = _mm_cvttpd_epi32(rt);
2096 vfeps = _mm_frcz_pd(rt);
2098 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2100 twovfeps = _mm_add_pd(vfeps,vfeps);
2101 vfitab = _mm_slli_epi32(vfitab,2);
2103 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2104 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2105 F = _mm_setzero_pd();
2106 GMX_MM_TRANSPOSE2_PD(Y,F);
2107 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
2108 H = _mm_setzero_pd();
2109 GMX_MM_TRANSPOSE2_PD(G,H);
2110 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
2111 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
2112 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq12,FF),_mm_mul_pd(vftabscale,rinv12)));
2116 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2118 /* Update vectorial force */
2119 fix1 = _mm_macc_pd(dx12,fscal,fix1);
2120 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
2121 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
2123 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
2124 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
2125 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
2127 /**************************
2128 * CALCULATE INTERACTIONS *
2129 **************************/
2131 r20 = _mm_mul_pd(rsq20,rinv20);
2133 /* Calculate table index by multiplying r with table scale and truncate to integer */
2134 rt = _mm_mul_pd(r20,vftabscale);
2135 vfitab = _mm_cvttpd_epi32(rt);
2137 vfeps = _mm_frcz_pd(rt);
2139 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2141 twovfeps = _mm_add_pd(vfeps,vfeps);
2142 vfitab = _mm_slli_epi32(vfitab,2);
2144 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2145 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2146 F = _mm_setzero_pd();
2147 GMX_MM_TRANSPOSE2_PD(Y,F);
2148 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
2149 H = _mm_setzero_pd();
2150 GMX_MM_TRANSPOSE2_PD(G,H);
2151 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
2152 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
2153 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
2157 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2159 /* Update vectorial force */
2160 fix2 = _mm_macc_pd(dx20,fscal,fix2);
2161 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
2162 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
2164 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
2165 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
2166 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
2168 /**************************
2169 * CALCULATE INTERACTIONS *
2170 **************************/
2172 r21 = _mm_mul_pd(rsq21,rinv21);
2174 /* Calculate table index by multiplying r with table scale and truncate to integer */
2175 rt = _mm_mul_pd(r21,vftabscale);
2176 vfitab = _mm_cvttpd_epi32(rt);
2178 vfeps = _mm_frcz_pd(rt);
2180 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2182 twovfeps = _mm_add_pd(vfeps,vfeps);
2183 vfitab = _mm_slli_epi32(vfitab,2);
2185 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2186 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2187 F = _mm_setzero_pd();
2188 GMX_MM_TRANSPOSE2_PD(Y,F);
2189 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
2190 H = _mm_setzero_pd();
2191 GMX_MM_TRANSPOSE2_PD(G,H);
2192 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
2193 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
2194 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq21,FF),_mm_mul_pd(vftabscale,rinv21)));
2198 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2200 /* Update vectorial force */
2201 fix2 = _mm_macc_pd(dx21,fscal,fix2);
2202 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
2203 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
2205 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
2206 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
2207 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
2209 /**************************
2210 * CALCULATE INTERACTIONS *
2211 **************************/
2213 r22 = _mm_mul_pd(rsq22,rinv22);
2215 /* Calculate table index by multiplying r with table scale and truncate to integer */
2216 rt = _mm_mul_pd(r22,vftabscale);
2217 vfitab = _mm_cvttpd_epi32(rt);
2219 vfeps = _mm_frcz_pd(rt);
2221 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2223 twovfeps = _mm_add_pd(vfeps,vfeps);
2224 vfitab = _mm_slli_epi32(vfitab,2);
2226 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2227 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2228 F = _mm_setzero_pd();
2229 GMX_MM_TRANSPOSE2_PD(Y,F);
2230 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
2231 H = _mm_setzero_pd();
2232 GMX_MM_TRANSPOSE2_PD(G,H);
2233 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
2234 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
2235 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq22,FF),_mm_mul_pd(vftabscale,rinv22)));
2239 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2241 /* Update vectorial force */
2242 fix2 = _mm_macc_pd(dx22,fscal,fix2);
2243 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
2244 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
2246 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
2247 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
2248 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
2250 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2252 /* Inner loop uses 386 flops */
2255 /* End of innermost loop */
2257 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2258 f+i_coord_offset,fshift+i_shift_offset);
2260 /* Increment number of inner iterations */
2261 inneriter += j_index_end - j_index_start;
2263 /* Outer loop uses 18 flops */
2266 /* Increment number of outer iterations */
2269 /* Update outer/inner flops */
2271 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*386);