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36 * Note: this file was generated by the GROMACS sse2_double kernel generator.
42 #include "../nb_kernel.h"
43 #include "gromacs/legacyheaders/types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "gromacs/legacyheaders/nrnb.h"
47 #include "gromacs/simd/math_x86_sse2_double.h"
48 #include "kernelutil_x86_sse2_double.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJ_GeomW4W4_VF_sse2_double
52 * Electrostatics interaction: Ewald
53 * VdW interaction: LennardJones
54 * Geometry: Water4-Water4
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecEw_VdwLJ_GeomW4W4_VF_sse2_double
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
75 int j_coord_offsetA,j_coord_offsetB;
76 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
78 real *shiftvec,*fshift,*x,*f;
79 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
81 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
83 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
85 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
87 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
88 int vdwjidx0A,vdwjidx0B;
89 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
90 int vdwjidx1A,vdwjidx1B;
91 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
92 int vdwjidx2A,vdwjidx2B;
93 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
94 int vdwjidx3A,vdwjidx3B;
95 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
96 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
97 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
98 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
99 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
100 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
101 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
102 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
103 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
104 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
105 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
106 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
109 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
112 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
113 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
115 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
117 __m128d dummy_mask,cutoff_mask;
118 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
119 __m128d one = _mm_set1_pd(1.0);
120 __m128d two = _mm_set1_pd(2.0);
126 jindex = nlist->jindex;
128 shiftidx = nlist->shift;
130 shiftvec = fr->shift_vec[0];
131 fshift = fr->fshift[0];
132 facel = _mm_set1_pd(fr->epsfac);
133 charge = mdatoms->chargeA;
134 nvdwtype = fr->ntype;
136 vdwtype = mdatoms->typeA;
138 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
139 ewtab = fr->ic->tabq_coul_FDV0;
140 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
141 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
143 /* Setup water-specific parameters */
144 inr = nlist->iinr[0];
145 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
146 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
147 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
148 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
150 jq1 = _mm_set1_pd(charge[inr+1]);
151 jq2 = _mm_set1_pd(charge[inr+2]);
152 jq3 = _mm_set1_pd(charge[inr+3]);
153 vdwjidx0A = 2*vdwtype[inr+0];
154 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
155 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
156 qq11 = _mm_mul_pd(iq1,jq1);
157 qq12 = _mm_mul_pd(iq1,jq2);
158 qq13 = _mm_mul_pd(iq1,jq3);
159 qq21 = _mm_mul_pd(iq2,jq1);
160 qq22 = _mm_mul_pd(iq2,jq2);
161 qq23 = _mm_mul_pd(iq2,jq3);
162 qq31 = _mm_mul_pd(iq3,jq1);
163 qq32 = _mm_mul_pd(iq3,jq2);
164 qq33 = _mm_mul_pd(iq3,jq3);
166 /* Avoid stupid compiler warnings */
174 /* Start outer loop over neighborlists */
175 for(iidx=0; iidx<nri; iidx++)
177 /* Load shift vector for this list */
178 i_shift_offset = DIM*shiftidx[iidx];
180 /* Load limits for loop over neighbors */
181 j_index_start = jindex[iidx];
182 j_index_end = jindex[iidx+1];
184 /* Get outer coordinate index */
186 i_coord_offset = DIM*inr;
188 /* Load i particle coords and add shift vector */
189 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
190 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
192 fix0 = _mm_setzero_pd();
193 fiy0 = _mm_setzero_pd();
194 fiz0 = _mm_setzero_pd();
195 fix1 = _mm_setzero_pd();
196 fiy1 = _mm_setzero_pd();
197 fiz1 = _mm_setzero_pd();
198 fix2 = _mm_setzero_pd();
199 fiy2 = _mm_setzero_pd();
200 fiz2 = _mm_setzero_pd();
201 fix3 = _mm_setzero_pd();
202 fiy3 = _mm_setzero_pd();
203 fiz3 = _mm_setzero_pd();
205 /* Reset potential sums */
206 velecsum = _mm_setzero_pd();
207 vvdwsum = _mm_setzero_pd();
209 /* Start inner kernel loop */
210 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
213 /* Get j neighbor index, and coordinate index */
216 j_coord_offsetA = DIM*jnrA;
217 j_coord_offsetB = DIM*jnrB;
219 /* load j atom coordinates */
220 gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
221 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
222 &jy2,&jz2,&jx3,&jy3,&jz3);
224 /* Calculate displacement vector */
225 dx00 = _mm_sub_pd(ix0,jx0);
226 dy00 = _mm_sub_pd(iy0,jy0);
227 dz00 = _mm_sub_pd(iz0,jz0);
228 dx11 = _mm_sub_pd(ix1,jx1);
229 dy11 = _mm_sub_pd(iy1,jy1);
230 dz11 = _mm_sub_pd(iz1,jz1);
231 dx12 = _mm_sub_pd(ix1,jx2);
232 dy12 = _mm_sub_pd(iy1,jy2);
233 dz12 = _mm_sub_pd(iz1,jz2);
234 dx13 = _mm_sub_pd(ix1,jx3);
235 dy13 = _mm_sub_pd(iy1,jy3);
236 dz13 = _mm_sub_pd(iz1,jz3);
237 dx21 = _mm_sub_pd(ix2,jx1);
238 dy21 = _mm_sub_pd(iy2,jy1);
239 dz21 = _mm_sub_pd(iz2,jz1);
240 dx22 = _mm_sub_pd(ix2,jx2);
241 dy22 = _mm_sub_pd(iy2,jy2);
242 dz22 = _mm_sub_pd(iz2,jz2);
243 dx23 = _mm_sub_pd(ix2,jx3);
244 dy23 = _mm_sub_pd(iy2,jy3);
245 dz23 = _mm_sub_pd(iz2,jz3);
246 dx31 = _mm_sub_pd(ix3,jx1);
247 dy31 = _mm_sub_pd(iy3,jy1);
248 dz31 = _mm_sub_pd(iz3,jz1);
249 dx32 = _mm_sub_pd(ix3,jx2);
250 dy32 = _mm_sub_pd(iy3,jy2);
251 dz32 = _mm_sub_pd(iz3,jz2);
252 dx33 = _mm_sub_pd(ix3,jx3);
253 dy33 = _mm_sub_pd(iy3,jy3);
254 dz33 = _mm_sub_pd(iz3,jz3);
256 /* Calculate squared distance and things based on it */
257 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
258 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
259 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
260 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
261 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
262 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
263 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
264 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
265 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
266 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
268 rinv11 = gmx_mm_invsqrt_pd(rsq11);
269 rinv12 = gmx_mm_invsqrt_pd(rsq12);
270 rinv13 = gmx_mm_invsqrt_pd(rsq13);
271 rinv21 = gmx_mm_invsqrt_pd(rsq21);
272 rinv22 = gmx_mm_invsqrt_pd(rsq22);
273 rinv23 = gmx_mm_invsqrt_pd(rsq23);
274 rinv31 = gmx_mm_invsqrt_pd(rsq31);
275 rinv32 = gmx_mm_invsqrt_pd(rsq32);
276 rinv33 = gmx_mm_invsqrt_pd(rsq33);
278 rinvsq00 = gmx_mm_inv_pd(rsq00);
279 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
280 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
281 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
282 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
283 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
284 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
285 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
286 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
287 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
289 fjx0 = _mm_setzero_pd();
290 fjy0 = _mm_setzero_pd();
291 fjz0 = _mm_setzero_pd();
292 fjx1 = _mm_setzero_pd();
293 fjy1 = _mm_setzero_pd();
294 fjz1 = _mm_setzero_pd();
295 fjx2 = _mm_setzero_pd();
296 fjy2 = _mm_setzero_pd();
297 fjz2 = _mm_setzero_pd();
298 fjx3 = _mm_setzero_pd();
299 fjy3 = _mm_setzero_pd();
300 fjz3 = _mm_setzero_pd();
302 /**************************
303 * CALCULATE INTERACTIONS *
304 **************************/
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_sub_pd( _mm_mul_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 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
319 /* Calculate temporary vectorial force */
320 tx = _mm_mul_pd(fscal,dx00);
321 ty = _mm_mul_pd(fscal,dy00);
322 tz = _mm_mul_pd(fscal,dz00);
324 /* Update vectorial force */
325 fix0 = _mm_add_pd(fix0,tx);
326 fiy0 = _mm_add_pd(fiy0,ty);
327 fiz0 = _mm_add_pd(fiz0,tz);
329 fjx0 = _mm_add_pd(fjx0,tx);
330 fjy0 = _mm_add_pd(fjy0,ty);
331 fjz0 = _mm_add_pd(fjz0,tz);
333 /**************************
334 * CALCULATE INTERACTIONS *
335 **************************/
337 r11 = _mm_mul_pd(rsq11,rinv11);
339 /* EWALD ELECTROSTATICS */
341 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
342 ewrt = _mm_mul_pd(r11,ewtabscale);
343 ewitab = _mm_cvttpd_epi32(ewrt);
344 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
345 ewitab = _mm_slli_epi32(ewitab,2);
346 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
347 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
348 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
349 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
350 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
351 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
352 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
353 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
354 velec = _mm_mul_pd(qq11,_mm_sub_pd(rinv11,velec));
355 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
357 /* Update potential sum for this i atom from the interaction with this j atom. */
358 velecsum = _mm_add_pd(velecsum,velec);
362 /* Calculate temporary vectorial force */
363 tx = _mm_mul_pd(fscal,dx11);
364 ty = _mm_mul_pd(fscal,dy11);
365 tz = _mm_mul_pd(fscal,dz11);
367 /* Update vectorial force */
368 fix1 = _mm_add_pd(fix1,tx);
369 fiy1 = _mm_add_pd(fiy1,ty);
370 fiz1 = _mm_add_pd(fiz1,tz);
372 fjx1 = _mm_add_pd(fjx1,tx);
373 fjy1 = _mm_add_pd(fjy1,ty);
374 fjz1 = _mm_add_pd(fjz1,tz);
376 /**************************
377 * CALCULATE INTERACTIONS *
378 **************************/
380 r12 = _mm_mul_pd(rsq12,rinv12);
382 /* EWALD ELECTROSTATICS */
384 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
385 ewrt = _mm_mul_pd(r12,ewtabscale);
386 ewitab = _mm_cvttpd_epi32(ewrt);
387 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
388 ewitab = _mm_slli_epi32(ewitab,2);
389 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
390 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
391 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
392 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
393 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
394 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
395 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
396 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
397 velec = _mm_mul_pd(qq12,_mm_sub_pd(rinv12,velec));
398 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
400 /* Update potential sum for this i atom from the interaction with this j atom. */
401 velecsum = _mm_add_pd(velecsum,velec);
405 /* Calculate temporary vectorial force */
406 tx = _mm_mul_pd(fscal,dx12);
407 ty = _mm_mul_pd(fscal,dy12);
408 tz = _mm_mul_pd(fscal,dz12);
410 /* Update vectorial force */
411 fix1 = _mm_add_pd(fix1,tx);
412 fiy1 = _mm_add_pd(fiy1,ty);
413 fiz1 = _mm_add_pd(fiz1,tz);
415 fjx2 = _mm_add_pd(fjx2,tx);
416 fjy2 = _mm_add_pd(fjy2,ty);
417 fjz2 = _mm_add_pd(fjz2,tz);
419 /**************************
420 * CALCULATE INTERACTIONS *
421 **************************/
423 r13 = _mm_mul_pd(rsq13,rinv13);
425 /* EWALD ELECTROSTATICS */
427 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
428 ewrt = _mm_mul_pd(r13,ewtabscale);
429 ewitab = _mm_cvttpd_epi32(ewrt);
430 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
431 ewitab = _mm_slli_epi32(ewitab,2);
432 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
433 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
434 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
435 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
436 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
437 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
438 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
439 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
440 velec = _mm_mul_pd(qq13,_mm_sub_pd(rinv13,velec));
441 felec = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
443 /* Update potential sum for this i atom from the interaction with this j atom. */
444 velecsum = _mm_add_pd(velecsum,velec);
448 /* Calculate temporary vectorial force */
449 tx = _mm_mul_pd(fscal,dx13);
450 ty = _mm_mul_pd(fscal,dy13);
451 tz = _mm_mul_pd(fscal,dz13);
453 /* Update vectorial force */
454 fix1 = _mm_add_pd(fix1,tx);
455 fiy1 = _mm_add_pd(fiy1,ty);
456 fiz1 = _mm_add_pd(fiz1,tz);
458 fjx3 = _mm_add_pd(fjx3,tx);
459 fjy3 = _mm_add_pd(fjy3,ty);
460 fjz3 = _mm_add_pd(fjz3,tz);
462 /**************************
463 * CALCULATE INTERACTIONS *
464 **************************/
466 r21 = _mm_mul_pd(rsq21,rinv21);
468 /* EWALD ELECTROSTATICS */
470 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
471 ewrt = _mm_mul_pd(r21,ewtabscale);
472 ewitab = _mm_cvttpd_epi32(ewrt);
473 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
474 ewitab = _mm_slli_epi32(ewitab,2);
475 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
476 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
477 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
478 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
479 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
480 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
481 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
482 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
483 velec = _mm_mul_pd(qq21,_mm_sub_pd(rinv21,velec));
484 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
486 /* Update potential sum for this i atom from the interaction with this j atom. */
487 velecsum = _mm_add_pd(velecsum,velec);
491 /* Calculate temporary vectorial force */
492 tx = _mm_mul_pd(fscal,dx21);
493 ty = _mm_mul_pd(fscal,dy21);
494 tz = _mm_mul_pd(fscal,dz21);
496 /* Update vectorial force */
497 fix2 = _mm_add_pd(fix2,tx);
498 fiy2 = _mm_add_pd(fiy2,ty);
499 fiz2 = _mm_add_pd(fiz2,tz);
501 fjx1 = _mm_add_pd(fjx1,tx);
502 fjy1 = _mm_add_pd(fjy1,ty);
503 fjz1 = _mm_add_pd(fjz1,tz);
505 /**************************
506 * CALCULATE INTERACTIONS *
507 **************************/
509 r22 = _mm_mul_pd(rsq22,rinv22);
511 /* EWALD ELECTROSTATICS */
513 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
514 ewrt = _mm_mul_pd(r22,ewtabscale);
515 ewitab = _mm_cvttpd_epi32(ewrt);
516 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
517 ewitab = _mm_slli_epi32(ewitab,2);
518 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
519 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
520 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
521 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
522 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
523 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
524 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
525 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
526 velec = _mm_mul_pd(qq22,_mm_sub_pd(rinv22,velec));
527 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
529 /* Update potential sum for this i atom from the interaction with this j atom. */
530 velecsum = _mm_add_pd(velecsum,velec);
534 /* Calculate temporary vectorial force */
535 tx = _mm_mul_pd(fscal,dx22);
536 ty = _mm_mul_pd(fscal,dy22);
537 tz = _mm_mul_pd(fscal,dz22);
539 /* Update vectorial force */
540 fix2 = _mm_add_pd(fix2,tx);
541 fiy2 = _mm_add_pd(fiy2,ty);
542 fiz2 = _mm_add_pd(fiz2,tz);
544 fjx2 = _mm_add_pd(fjx2,tx);
545 fjy2 = _mm_add_pd(fjy2,ty);
546 fjz2 = _mm_add_pd(fjz2,tz);
548 /**************************
549 * CALCULATE INTERACTIONS *
550 **************************/
552 r23 = _mm_mul_pd(rsq23,rinv23);
554 /* EWALD ELECTROSTATICS */
556 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
557 ewrt = _mm_mul_pd(r23,ewtabscale);
558 ewitab = _mm_cvttpd_epi32(ewrt);
559 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
560 ewitab = _mm_slli_epi32(ewitab,2);
561 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
562 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
563 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
564 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
565 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
566 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
567 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
568 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
569 velec = _mm_mul_pd(qq23,_mm_sub_pd(rinv23,velec));
570 felec = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
572 /* Update potential sum for this i atom from the interaction with this j atom. */
573 velecsum = _mm_add_pd(velecsum,velec);
577 /* Calculate temporary vectorial force */
578 tx = _mm_mul_pd(fscal,dx23);
579 ty = _mm_mul_pd(fscal,dy23);
580 tz = _mm_mul_pd(fscal,dz23);
582 /* Update vectorial force */
583 fix2 = _mm_add_pd(fix2,tx);
584 fiy2 = _mm_add_pd(fiy2,ty);
585 fiz2 = _mm_add_pd(fiz2,tz);
587 fjx3 = _mm_add_pd(fjx3,tx);
588 fjy3 = _mm_add_pd(fjy3,ty);
589 fjz3 = _mm_add_pd(fjz3,tz);
591 /**************************
592 * CALCULATE INTERACTIONS *
593 **************************/
595 r31 = _mm_mul_pd(rsq31,rinv31);
597 /* EWALD ELECTROSTATICS */
599 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
600 ewrt = _mm_mul_pd(r31,ewtabscale);
601 ewitab = _mm_cvttpd_epi32(ewrt);
602 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
603 ewitab = _mm_slli_epi32(ewitab,2);
604 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
605 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
606 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
607 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
608 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
609 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
610 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
611 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
612 velec = _mm_mul_pd(qq31,_mm_sub_pd(rinv31,velec));
613 felec = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
615 /* Update potential sum for this i atom from the interaction with this j atom. */
616 velecsum = _mm_add_pd(velecsum,velec);
620 /* Calculate temporary vectorial force */
621 tx = _mm_mul_pd(fscal,dx31);
622 ty = _mm_mul_pd(fscal,dy31);
623 tz = _mm_mul_pd(fscal,dz31);
625 /* Update vectorial force */
626 fix3 = _mm_add_pd(fix3,tx);
627 fiy3 = _mm_add_pd(fiy3,ty);
628 fiz3 = _mm_add_pd(fiz3,tz);
630 fjx1 = _mm_add_pd(fjx1,tx);
631 fjy1 = _mm_add_pd(fjy1,ty);
632 fjz1 = _mm_add_pd(fjz1,tz);
634 /**************************
635 * CALCULATE INTERACTIONS *
636 **************************/
638 r32 = _mm_mul_pd(rsq32,rinv32);
640 /* EWALD ELECTROSTATICS */
642 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
643 ewrt = _mm_mul_pd(r32,ewtabscale);
644 ewitab = _mm_cvttpd_epi32(ewrt);
645 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
646 ewitab = _mm_slli_epi32(ewitab,2);
647 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
648 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
649 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
650 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
651 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
652 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
653 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
654 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
655 velec = _mm_mul_pd(qq32,_mm_sub_pd(rinv32,velec));
656 felec = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
658 /* Update potential sum for this i atom from the interaction with this j atom. */
659 velecsum = _mm_add_pd(velecsum,velec);
663 /* Calculate temporary vectorial force */
664 tx = _mm_mul_pd(fscal,dx32);
665 ty = _mm_mul_pd(fscal,dy32);
666 tz = _mm_mul_pd(fscal,dz32);
668 /* Update vectorial force */
669 fix3 = _mm_add_pd(fix3,tx);
670 fiy3 = _mm_add_pd(fiy3,ty);
671 fiz3 = _mm_add_pd(fiz3,tz);
673 fjx2 = _mm_add_pd(fjx2,tx);
674 fjy2 = _mm_add_pd(fjy2,ty);
675 fjz2 = _mm_add_pd(fjz2,tz);
677 /**************************
678 * CALCULATE INTERACTIONS *
679 **************************/
681 r33 = _mm_mul_pd(rsq33,rinv33);
683 /* EWALD ELECTROSTATICS */
685 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
686 ewrt = _mm_mul_pd(r33,ewtabscale);
687 ewitab = _mm_cvttpd_epi32(ewrt);
688 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
689 ewitab = _mm_slli_epi32(ewitab,2);
690 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
691 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
692 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
693 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
694 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
695 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
696 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
697 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
698 velec = _mm_mul_pd(qq33,_mm_sub_pd(rinv33,velec));
699 felec = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
701 /* Update potential sum for this i atom from the interaction with this j atom. */
702 velecsum = _mm_add_pd(velecsum,velec);
706 /* Calculate temporary vectorial force */
707 tx = _mm_mul_pd(fscal,dx33);
708 ty = _mm_mul_pd(fscal,dy33);
709 tz = _mm_mul_pd(fscal,dz33);
711 /* Update vectorial force */
712 fix3 = _mm_add_pd(fix3,tx);
713 fiy3 = _mm_add_pd(fiy3,ty);
714 fiz3 = _mm_add_pd(fiz3,tz);
716 fjx3 = _mm_add_pd(fjx3,tx);
717 fjy3 = _mm_add_pd(fjy3,ty);
718 fjz3 = _mm_add_pd(fjz3,tz);
720 gmx_mm_decrement_4rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
722 /* Inner loop uses 404 flops */
729 j_coord_offsetA = DIM*jnrA;
731 /* load j atom coordinates */
732 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
733 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
734 &jy2,&jz2,&jx3,&jy3,&jz3);
736 /* Calculate displacement vector */
737 dx00 = _mm_sub_pd(ix0,jx0);
738 dy00 = _mm_sub_pd(iy0,jy0);
739 dz00 = _mm_sub_pd(iz0,jz0);
740 dx11 = _mm_sub_pd(ix1,jx1);
741 dy11 = _mm_sub_pd(iy1,jy1);
742 dz11 = _mm_sub_pd(iz1,jz1);
743 dx12 = _mm_sub_pd(ix1,jx2);
744 dy12 = _mm_sub_pd(iy1,jy2);
745 dz12 = _mm_sub_pd(iz1,jz2);
746 dx13 = _mm_sub_pd(ix1,jx3);
747 dy13 = _mm_sub_pd(iy1,jy3);
748 dz13 = _mm_sub_pd(iz1,jz3);
749 dx21 = _mm_sub_pd(ix2,jx1);
750 dy21 = _mm_sub_pd(iy2,jy1);
751 dz21 = _mm_sub_pd(iz2,jz1);
752 dx22 = _mm_sub_pd(ix2,jx2);
753 dy22 = _mm_sub_pd(iy2,jy2);
754 dz22 = _mm_sub_pd(iz2,jz2);
755 dx23 = _mm_sub_pd(ix2,jx3);
756 dy23 = _mm_sub_pd(iy2,jy3);
757 dz23 = _mm_sub_pd(iz2,jz3);
758 dx31 = _mm_sub_pd(ix3,jx1);
759 dy31 = _mm_sub_pd(iy3,jy1);
760 dz31 = _mm_sub_pd(iz3,jz1);
761 dx32 = _mm_sub_pd(ix3,jx2);
762 dy32 = _mm_sub_pd(iy3,jy2);
763 dz32 = _mm_sub_pd(iz3,jz2);
764 dx33 = _mm_sub_pd(ix3,jx3);
765 dy33 = _mm_sub_pd(iy3,jy3);
766 dz33 = _mm_sub_pd(iz3,jz3);
768 /* Calculate squared distance and things based on it */
769 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
770 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
771 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
772 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
773 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
774 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
775 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
776 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
777 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
778 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
780 rinv11 = gmx_mm_invsqrt_pd(rsq11);
781 rinv12 = gmx_mm_invsqrt_pd(rsq12);
782 rinv13 = gmx_mm_invsqrt_pd(rsq13);
783 rinv21 = gmx_mm_invsqrt_pd(rsq21);
784 rinv22 = gmx_mm_invsqrt_pd(rsq22);
785 rinv23 = gmx_mm_invsqrt_pd(rsq23);
786 rinv31 = gmx_mm_invsqrt_pd(rsq31);
787 rinv32 = gmx_mm_invsqrt_pd(rsq32);
788 rinv33 = gmx_mm_invsqrt_pd(rsq33);
790 rinvsq00 = gmx_mm_inv_pd(rsq00);
791 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
792 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
793 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
794 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
795 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
796 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
797 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
798 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
799 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
801 fjx0 = _mm_setzero_pd();
802 fjy0 = _mm_setzero_pd();
803 fjz0 = _mm_setzero_pd();
804 fjx1 = _mm_setzero_pd();
805 fjy1 = _mm_setzero_pd();
806 fjz1 = _mm_setzero_pd();
807 fjx2 = _mm_setzero_pd();
808 fjy2 = _mm_setzero_pd();
809 fjz2 = _mm_setzero_pd();
810 fjx3 = _mm_setzero_pd();
811 fjy3 = _mm_setzero_pd();
812 fjz3 = _mm_setzero_pd();
814 /**************************
815 * CALCULATE INTERACTIONS *
816 **************************/
818 /* LENNARD-JONES DISPERSION/REPULSION */
820 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
821 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
822 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
823 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
824 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
826 /* Update potential sum for this i atom from the interaction with this j atom. */
827 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
828 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
832 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
834 /* Calculate temporary vectorial force */
835 tx = _mm_mul_pd(fscal,dx00);
836 ty = _mm_mul_pd(fscal,dy00);
837 tz = _mm_mul_pd(fscal,dz00);
839 /* Update vectorial force */
840 fix0 = _mm_add_pd(fix0,tx);
841 fiy0 = _mm_add_pd(fiy0,ty);
842 fiz0 = _mm_add_pd(fiz0,tz);
844 fjx0 = _mm_add_pd(fjx0,tx);
845 fjy0 = _mm_add_pd(fjy0,ty);
846 fjz0 = _mm_add_pd(fjz0,tz);
848 /**************************
849 * CALCULATE INTERACTIONS *
850 **************************/
852 r11 = _mm_mul_pd(rsq11,rinv11);
854 /* EWALD ELECTROSTATICS */
856 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
857 ewrt = _mm_mul_pd(r11,ewtabscale);
858 ewitab = _mm_cvttpd_epi32(ewrt);
859 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
860 ewitab = _mm_slli_epi32(ewitab,2);
861 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
862 ewtabD = _mm_setzero_pd();
863 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
864 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
865 ewtabFn = _mm_setzero_pd();
866 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
867 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
868 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
869 velec = _mm_mul_pd(qq11,_mm_sub_pd(rinv11,velec));
870 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
872 /* Update potential sum for this i atom from the interaction with this j atom. */
873 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
874 velecsum = _mm_add_pd(velecsum,velec);
878 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
880 /* Calculate temporary vectorial force */
881 tx = _mm_mul_pd(fscal,dx11);
882 ty = _mm_mul_pd(fscal,dy11);
883 tz = _mm_mul_pd(fscal,dz11);
885 /* Update vectorial force */
886 fix1 = _mm_add_pd(fix1,tx);
887 fiy1 = _mm_add_pd(fiy1,ty);
888 fiz1 = _mm_add_pd(fiz1,tz);
890 fjx1 = _mm_add_pd(fjx1,tx);
891 fjy1 = _mm_add_pd(fjy1,ty);
892 fjz1 = _mm_add_pd(fjz1,tz);
894 /**************************
895 * CALCULATE INTERACTIONS *
896 **************************/
898 r12 = _mm_mul_pd(rsq12,rinv12);
900 /* EWALD ELECTROSTATICS */
902 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
903 ewrt = _mm_mul_pd(r12,ewtabscale);
904 ewitab = _mm_cvttpd_epi32(ewrt);
905 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
906 ewitab = _mm_slli_epi32(ewitab,2);
907 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
908 ewtabD = _mm_setzero_pd();
909 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
910 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
911 ewtabFn = _mm_setzero_pd();
912 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
913 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
914 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
915 velec = _mm_mul_pd(qq12,_mm_sub_pd(rinv12,velec));
916 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
918 /* Update potential sum for this i atom from the interaction with this j atom. */
919 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
920 velecsum = _mm_add_pd(velecsum,velec);
924 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
926 /* Calculate temporary vectorial force */
927 tx = _mm_mul_pd(fscal,dx12);
928 ty = _mm_mul_pd(fscal,dy12);
929 tz = _mm_mul_pd(fscal,dz12);
931 /* Update vectorial force */
932 fix1 = _mm_add_pd(fix1,tx);
933 fiy1 = _mm_add_pd(fiy1,ty);
934 fiz1 = _mm_add_pd(fiz1,tz);
936 fjx2 = _mm_add_pd(fjx2,tx);
937 fjy2 = _mm_add_pd(fjy2,ty);
938 fjz2 = _mm_add_pd(fjz2,tz);
940 /**************************
941 * CALCULATE INTERACTIONS *
942 **************************/
944 r13 = _mm_mul_pd(rsq13,rinv13);
946 /* EWALD ELECTROSTATICS */
948 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
949 ewrt = _mm_mul_pd(r13,ewtabscale);
950 ewitab = _mm_cvttpd_epi32(ewrt);
951 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
952 ewitab = _mm_slli_epi32(ewitab,2);
953 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
954 ewtabD = _mm_setzero_pd();
955 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
956 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
957 ewtabFn = _mm_setzero_pd();
958 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
959 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
960 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
961 velec = _mm_mul_pd(qq13,_mm_sub_pd(rinv13,velec));
962 felec = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
964 /* Update potential sum for this i atom from the interaction with this j atom. */
965 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
966 velecsum = _mm_add_pd(velecsum,velec);
970 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
972 /* Calculate temporary vectorial force */
973 tx = _mm_mul_pd(fscal,dx13);
974 ty = _mm_mul_pd(fscal,dy13);
975 tz = _mm_mul_pd(fscal,dz13);
977 /* Update vectorial force */
978 fix1 = _mm_add_pd(fix1,tx);
979 fiy1 = _mm_add_pd(fiy1,ty);
980 fiz1 = _mm_add_pd(fiz1,tz);
982 fjx3 = _mm_add_pd(fjx3,tx);
983 fjy3 = _mm_add_pd(fjy3,ty);
984 fjz3 = _mm_add_pd(fjz3,tz);
986 /**************************
987 * CALCULATE INTERACTIONS *
988 **************************/
990 r21 = _mm_mul_pd(rsq21,rinv21);
992 /* EWALD ELECTROSTATICS */
994 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
995 ewrt = _mm_mul_pd(r21,ewtabscale);
996 ewitab = _mm_cvttpd_epi32(ewrt);
997 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
998 ewitab = _mm_slli_epi32(ewitab,2);
999 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1000 ewtabD = _mm_setzero_pd();
1001 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1002 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1003 ewtabFn = _mm_setzero_pd();
1004 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1005 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1006 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1007 velec = _mm_mul_pd(qq21,_mm_sub_pd(rinv21,velec));
1008 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
1010 /* Update potential sum for this i atom from the interaction with this j atom. */
1011 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1012 velecsum = _mm_add_pd(velecsum,velec);
1016 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1018 /* Calculate temporary vectorial force */
1019 tx = _mm_mul_pd(fscal,dx21);
1020 ty = _mm_mul_pd(fscal,dy21);
1021 tz = _mm_mul_pd(fscal,dz21);
1023 /* Update vectorial force */
1024 fix2 = _mm_add_pd(fix2,tx);
1025 fiy2 = _mm_add_pd(fiy2,ty);
1026 fiz2 = _mm_add_pd(fiz2,tz);
1028 fjx1 = _mm_add_pd(fjx1,tx);
1029 fjy1 = _mm_add_pd(fjy1,ty);
1030 fjz1 = _mm_add_pd(fjz1,tz);
1032 /**************************
1033 * CALCULATE INTERACTIONS *
1034 **************************/
1036 r22 = _mm_mul_pd(rsq22,rinv22);
1038 /* EWALD ELECTROSTATICS */
1040 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1041 ewrt = _mm_mul_pd(r22,ewtabscale);
1042 ewitab = _mm_cvttpd_epi32(ewrt);
1043 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1044 ewitab = _mm_slli_epi32(ewitab,2);
1045 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1046 ewtabD = _mm_setzero_pd();
1047 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1048 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1049 ewtabFn = _mm_setzero_pd();
1050 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1051 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1052 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1053 velec = _mm_mul_pd(qq22,_mm_sub_pd(rinv22,velec));
1054 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
1056 /* Update potential sum for this i atom from the interaction with this j atom. */
1057 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1058 velecsum = _mm_add_pd(velecsum,velec);
1062 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1064 /* Calculate temporary vectorial force */
1065 tx = _mm_mul_pd(fscal,dx22);
1066 ty = _mm_mul_pd(fscal,dy22);
1067 tz = _mm_mul_pd(fscal,dz22);
1069 /* Update vectorial force */
1070 fix2 = _mm_add_pd(fix2,tx);
1071 fiy2 = _mm_add_pd(fiy2,ty);
1072 fiz2 = _mm_add_pd(fiz2,tz);
1074 fjx2 = _mm_add_pd(fjx2,tx);
1075 fjy2 = _mm_add_pd(fjy2,ty);
1076 fjz2 = _mm_add_pd(fjz2,tz);
1078 /**************************
1079 * CALCULATE INTERACTIONS *
1080 **************************/
1082 r23 = _mm_mul_pd(rsq23,rinv23);
1084 /* EWALD ELECTROSTATICS */
1086 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1087 ewrt = _mm_mul_pd(r23,ewtabscale);
1088 ewitab = _mm_cvttpd_epi32(ewrt);
1089 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1090 ewitab = _mm_slli_epi32(ewitab,2);
1091 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1092 ewtabD = _mm_setzero_pd();
1093 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1094 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1095 ewtabFn = _mm_setzero_pd();
1096 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1097 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1098 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1099 velec = _mm_mul_pd(qq23,_mm_sub_pd(rinv23,velec));
1100 felec = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
1102 /* Update potential sum for this i atom from the interaction with this j atom. */
1103 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1104 velecsum = _mm_add_pd(velecsum,velec);
1108 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1110 /* Calculate temporary vectorial force */
1111 tx = _mm_mul_pd(fscal,dx23);
1112 ty = _mm_mul_pd(fscal,dy23);
1113 tz = _mm_mul_pd(fscal,dz23);
1115 /* Update vectorial force */
1116 fix2 = _mm_add_pd(fix2,tx);
1117 fiy2 = _mm_add_pd(fiy2,ty);
1118 fiz2 = _mm_add_pd(fiz2,tz);
1120 fjx3 = _mm_add_pd(fjx3,tx);
1121 fjy3 = _mm_add_pd(fjy3,ty);
1122 fjz3 = _mm_add_pd(fjz3,tz);
1124 /**************************
1125 * CALCULATE INTERACTIONS *
1126 **************************/
1128 r31 = _mm_mul_pd(rsq31,rinv31);
1130 /* EWALD ELECTROSTATICS */
1132 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1133 ewrt = _mm_mul_pd(r31,ewtabscale);
1134 ewitab = _mm_cvttpd_epi32(ewrt);
1135 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1136 ewitab = _mm_slli_epi32(ewitab,2);
1137 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1138 ewtabD = _mm_setzero_pd();
1139 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1140 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1141 ewtabFn = _mm_setzero_pd();
1142 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1143 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1144 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1145 velec = _mm_mul_pd(qq31,_mm_sub_pd(rinv31,velec));
1146 felec = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
1148 /* Update potential sum for this i atom from the interaction with this j atom. */
1149 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1150 velecsum = _mm_add_pd(velecsum,velec);
1154 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1156 /* Calculate temporary vectorial force */
1157 tx = _mm_mul_pd(fscal,dx31);
1158 ty = _mm_mul_pd(fscal,dy31);
1159 tz = _mm_mul_pd(fscal,dz31);
1161 /* Update vectorial force */
1162 fix3 = _mm_add_pd(fix3,tx);
1163 fiy3 = _mm_add_pd(fiy3,ty);
1164 fiz3 = _mm_add_pd(fiz3,tz);
1166 fjx1 = _mm_add_pd(fjx1,tx);
1167 fjy1 = _mm_add_pd(fjy1,ty);
1168 fjz1 = _mm_add_pd(fjz1,tz);
1170 /**************************
1171 * CALCULATE INTERACTIONS *
1172 **************************/
1174 r32 = _mm_mul_pd(rsq32,rinv32);
1176 /* EWALD ELECTROSTATICS */
1178 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1179 ewrt = _mm_mul_pd(r32,ewtabscale);
1180 ewitab = _mm_cvttpd_epi32(ewrt);
1181 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1182 ewitab = _mm_slli_epi32(ewitab,2);
1183 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1184 ewtabD = _mm_setzero_pd();
1185 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1186 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1187 ewtabFn = _mm_setzero_pd();
1188 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1189 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1190 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1191 velec = _mm_mul_pd(qq32,_mm_sub_pd(rinv32,velec));
1192 felec = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
1194 /* Update potential sum for this i atom from the interaction with this j atom. */
1195 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1196 velecsum = _mm_add_pd(velecsum,velec);
1200 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1202 /* Calculate temporary vectorial force */
1203 tx = _mm_mul_pd(fscal,dx32);
1204 ty = _mm_mul_pd(fscal,dy32);
1205 tz = _mm_mul_pd(fscal,dz32);
1207 /* Update vectorial force */
1208 fix3 = _mm_add_pd(fix3,tx);
1209 fiy3 = _mm_add_pd(fiy3,ty);
1210 fiz3 = _mm_add_pd(fiz3,tz);
1212 fjx2 = _mm_add_pd(fjx2,tx);
1213 fjy2 = _mm_add_pd(fjy2,ty);
1214 fjz2 = _mm_add_pd(fjz2,tz);
1216 /**************************
1217 * CALCULATE INTERACTIONS *
1218 **************************/
1220 r33 = _mm_mul_pd(rsq33,rinv33);
1222 /* EWALD ELECTROSTATICS */
1224 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1225 ewrt = _mm_mul_pd(r33,ewtabscale);
1226 ewitab = _mm_cvttpd_epi32(ewrt);
1227 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1228 ewitab = _mm_slli_epi32(ewitab,2);
1229 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1230 ewtabD = _mm_setzero_pd();
1231 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1232 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1233 ewtabFn = _mm_setzero_pd();
1234 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1235 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1236 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1237 velec = _mm_mul_pd(qq33,_mm_sub_pd(rinv33,velec));
1238 felec = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
1240 /* Update potential sum for this i atom from the interaction with this j atom. */
1241 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1242 velecsum = _mm_add_pd(velecsum,velec);
1246 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1248 /* Calculate temporary vectorial force */
1249 tx = _mm_mul_pd(fscal,dx33);
1250 ty = _mm_mul_pd(fscal,dy33);
1251 tz = _mm_mul_pd(fscal,dz33);
1253 /* Update vectorial force */
1254 fix3 = _mm_add_pd(fix3,tx);
1255 fiy3 = _mm_add_pd(fiy3,ty);
1256 fiz3 = _mm_add_pd(fiz3,tz);
1258 fjx3 = _mm_add_pd(fjx3,tx);
1259 fjy3 = _mm_add_pd(fjy3,ty);
1260 fjz3 = _mm_add_pd(fjz3,tz);
1262 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1264 /* Inner loop uses 404 flops */
1267 /* End of innermost loop */
1269 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1270 f+i_coord_offset,fshift+i_shift_offset);
1273 /* Update potential energies */
1274 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1275 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1277 /* Increment number of inner iterations */
1278 inneriter += j_index_end - j_index_start;
1280 /* Outer loop uses 26 flops */
1283 /* Increment number of outer iterations */
1286 /* Update outer/inner flops */
1288 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*404);
1291 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJ_GeomW4W4_F_sse2_double
1292 * Electrostatics interaction: Ewald
1293 * VdW interaction: LennardJones
1294 * Geometry: Water4-Water4
1295 * Calculate force/pot: Force
1298 nb_kernel_ElecEw_VdwLJ_GeomW4W4_F_sse2_double
1299 (t_nblist * gmx_restrict nlist,
1300 rvec * gmx_restrict xx,
1301 rvec * gmx_restrict ff,
1302 t_forcerec * gmx_restrict fr,
1303 t_mdatoms * gmx_restrict mdatoms,
1304 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1305 t_nrnb * gmx_restrict nrnb)
1307 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1308 * just 0 for non-waters.
1309 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1310 * jnr indices corresponding to data put in the four positions in the SIMD register.
1312 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1313 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1315 int j_coord_offsetA,j_coord_offsetB;
1316 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1317 real rcutoff_scalar;
1318 real *shiftvec,*fshift,*x,*f;
1319 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1321 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1323 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1325 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1327 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1328 int vdwjidx0A,vdwjidx0B;
1329 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1330 int vdwjidx1A,vdwjidx1B;
1331 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1332 int vdwjidx2A,vdwjidx2B;
1333 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1334 int vdwjidx3A,vdwjidx3B;
1335 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1336 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1337 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1338 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1339 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1340 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1341 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1342 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1343 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1344 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1345 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1346 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
1349 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1352 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
1353 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
1355 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1357 __m128d dummy_mask,cutoff_mask;
1358 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1359 __m128d one = _mm_set1_pd(1.0);
1360 __m128d two = _mm_set1_pd(2.0);
1366 jindex = nlist->jindex;
1368 shiftidx = nlist->shift;
1370 shiftvec = fr->shift_vec[0];
1371 fshift = fr->fshift[0];
1372 facel = _mm_set1_pd(fr->epsfac);
1373 charge = mdatoms->chargeA;
1374 nvdwtype = fr->ntype;
1375 vdwparam = fr->nbfp;
1376 vdwtype = mdatoms->typeA;
1378 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
1379 ewtab = fr->ic->tabq_coul_F;
1380 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
1381 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
1383 /* Setup water-specific parameters */
1384 inr = nlist->iinr[0];
1385 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1386 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1387 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
1388 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1390 jq1 = _mm_set1_pd(charge[inr+1]);
1391 jq2 = _mm_set1_pd(charge[inr+2]);
1392 jq3 = _mm_set1_pd(charge[inr+3]);
1393 vdwjidx0A = 2*vdwtype[inr+0];
1394 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1395 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1396 qq11 = _mm_mul_pd(iq1,jq1);
1397 qq12 = _mm_mul_pd(iq1,jq2);
1398 qq13 = _mm_mul_pd(iq1,jq3);
1399 qq21 = _mm_mul_pd(iq2,jq1);
1400 qq22 = _mm_mul_pd(iq2,jq2);
1401 qq23 = _mm_mul_pd(iq2,jq3);
1402 qq31 = _mm_mul_pd(iq3,jq1);
1403 qq32 = _mm_mul_pd(iq3,jq2);
1404 qq33 = _mm_mul_pd(iq3,jq3);
1406 /* Avoid stupid compiler warnings */
1408 j_coord_offsetA = 0;
1409 j_coord_offsetB = 0;
1414 /* Start outer loop over neighborlists */
1415 for(iidx=0; iidx<nri; iidx++)
1417 /* Load shift vector for this list */
1418 i_shift_offset = DIM*shiftidx[iidx];
1420 /* Load limits for loop over neighbors */
1421 j_index_start = jindex[iidx];
1422 j_index_end = jindex[iidx+1];
1424 /* Get outer coordinate index */
1426 i_coord_offset = DIM*inr;
1428 /* Load i particle coords and add shift vector */
1429 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1430 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1432 fix0 = _mm_setzero_pd();
1433 fiy0 = _mm_setzero_pd();
1434 fiz0 = _mm_setzero_pd();
1435 fix1 = _mm_setzero_pd();
1436 fiy1 = _mm_setzero_pd();
1437 fiz1 = _mm_setzero_pd();
1438 fix2 = _mm_setzero_pd();
1439 fiy2 = _mm_setzero_pd();
1440 fiz2 = _mm_setzero_pd();
1441 fix3 = _mm_setzero_pd();
1442 fiy3 = _mm_setzero_pd();
1443 fiz3 = _mm_setzero_pd();
1445 /* Start inner kernel loop */
1446 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1449 /* Get j neighbor index, and coordinate index */
1451 jnrB = jjnr[jidx+1];
1452 j_coord_offsetA = DIM*jnrA;
1453 j_coord_offsetB = DIM*jnrB;
1455 /* load j atom coordinates */
1456 gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1457 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1458 &jy2,&jz2,&jx3,&jy3,&jz3);
1460 /* Calculate displacement vector */
1461 dx00 = _mm_sub_pd(ix0,jx0);
1462 dy00 = _mm_sub_pd(iy0,jy0);
1463 dz00 = _mm_sub_pd(iz0,jz0);
1464 dx11 = _mm_sub_pd(ix1,jx1);
1465 dy11 = _mm_sub_pd(iy1,jy1);
1466 dz11 = _mm_sub_pd(iz1,jz1);
1467 dx12 = _mm_sub_pd(ix1,jx2);
1468 dy12 = _mm_sub_pd(iy1,jy2);
1469 dz12 = _mm_sub_pd(iz1,jz2);
1470 dx13 = _mm_sub_pd(ix1,jx3);
1471 dy13 = _mm_sub_pd(iy1,jy3);
1472 dz13 = _mm_sub_pd(iz1,jz3);
1473 dx21 = _mm_sub_pd(ix2,jx1);
1474 dy21 = _mm_sub_pd(iy2,jy1);
1475 dz21 = _mm_sub_pd(iz2,jz1);
1476 dx22 = _mm_sub_pd(ix2,jx2);
1477 dy22 = _mm_sub_pd(iy2,jy2);
1478 dz22 = _mm_sub_pd(iz2,jz2);
1479 dx23 = _mm_sub_pd(ix2,jx3);
1480 dy23 = _mm_sub_pd(iy2,jy3);
1481 dz23 = _mm_sub_pd(iz2,jz3);
1482 dx31 = _mm_sub_pd(ix3,jx1);
1483 dy31 = _mm_sub_pd(iy3,jy1);
1484 dz31 = _mm_sub_pd(iz3,jz1);
1485 dx32 = _mm_sub_pd(ix3,jx2);
1486 dy32 = _mm_sub_pd(iy3,jy2);
1487 dz32 = _mm_sub_pd(iz3,jz2);
1488 dx33 = _mm_sub_pd(ix3,jx3);
1489 dy33 = _mm_sub_pd(iy3,jy3);
1490 dz33 = _mm_sub_pd(iz3,jz3);
1492 /* Calculate squared distance and things based on it */
1493 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1494 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1495 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1496 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1497 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1498 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1499 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1500 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1501 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1502 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1504 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1505 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1506 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1507 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1508 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1509 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1510 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1511 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1512 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1514 rinvsq00 = gmx_mm_inv_pd(rsq00);
1515 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1516 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1517 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1518 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1519 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1520 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1521 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1522 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1523 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1525 fjx0 = _mm_setzero_pd();
1526 fjy0 = _mm_setzero_pd();
1527 fjz0 = _mm_setzero_pd();
1528 fjx1 = _mm_setzero_pd();
1529 fjy1 = _mm_setzero_pd();
1530 fjz1 = _mm_setzero_pd();
1531 fjx2 = _mm_setzero_pd();
1532 fjy2 = _mm_setzero_pd();
1533 fjz2 = _mm_setzero_pd();
1534 fjx3 = _mm_setzero_pd();
1535 fjy3 = _mm_setzero_pd();
1536 fjz3 = _mm_setzero_pd();
1538 /**************************
1539 * CALCULATE INTERACTIONS *
1540 **************************/
1542 /* LENNARD-JONES DISPERSION/REPULSION */
1544 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1545 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1549 /* Calculate temporary vectorial force */
1550 tx = _mm_mul_pd(fscal,dx00);
1551 ty = _mm_mul_pd(fscal,dy00);
1552 tz = _mm_mul_pd(fscal,dz00);
1554 /* Update vectorial force */
1555 fix0 = _mm_add_pd(fix0,tx);
1556 fiy0 = _mm_add_pd(fiy0,ty);
1557 fiz0 = _mm_add_pd(fiz0,tz);
1559 fjx0 = _mm_add_pd(fjx0,tx);
1560 fjy0 = _mm_add_pd(fjy0,ty);
1561 fjz0 = _mm_add_pd(fjz0,tz);
1563 /**************************
1564 * CALCULATE INTERACTIONS *
1565 **************************/
1567 r11 = _mm_mul_pd(rsq11,rinv11);
1569 /* EWALD ELECTROSTATICS */
1571 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1572 ewrt = _mm_mul_pd(r11,ewtabscale);
1573 ewitab = _mm_cvttpd_epi32(ewrt);
1574 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1575 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1577 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1578 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
1582 /* Calculate temporary vectorial force */
1583 tx = _mm_mul_pd(fscal,dx11);
1584 ty = _mm_mul_pd(fscal,dy11);
1585 tz = _mm_mul_pd(fscal,dz11);
1587 /* Update vectorial force */
1588 fix1 = _mm_add_pd(fix1,tx);
1589 fiy1 = _mm_add_pd(fiy1,ty);
1590 fiz1 = _mm_add_pd(fiz1,tz);
1592 fjx1 = _mm_add_pd(fjx1,tx);
1593 fjy1 = _mm_add_pd(fjy1,ty);
1594 fjz1 = _mm_add_pd(fjz1,tz);
1596 /**************************
1597 * CALCULATE INTERACTIONS *
1598 **************************/
1600 r12 = _mm_mul_pd(rsq12,rinv12);
1602 /* EWALD ELECTROSTATICS */
1604 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1605 ewrt = _mm_mul_pd(r12,ewtabscale);
1606 ewitab = _mm_cvttpd_epi32(ewrt);
1607 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1608 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1610 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1611 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
1615 /* Calculate temporary vectorial force */
1616 tx = _mm_mul_pd(fscal,dx12);
1617 ty = _mm_mul_pd(fscal,dy12);
1618 tz = _mm_mul_pd(fscal,dz12);
1620 /* Update vectorial force */
1621 fix1 = _mm_add_pd(fix1,tx);
1622 fiy1 = _mm_add_pd(fiy1,ty);
1623 fiz1 = _mm_add_pd(fiz1,tz);
1625 fjx2 = _mm_add_pd(fjx2,tx);
1626 fjy2 = _mm_add_pd(fjy2,ty);
1627 fjz2 = _mm_add_pd(fjz2,tz);
1629 /**************************
1630 * CALCULATE INTERACTIONS *
1631 **************************/
1633 r13 = _mm_mul_pd(rsq13,rinv13);
1635 /* EWALD ELECTROSTATICS */
1637 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1638 ewrt = _mm_mul_pd(r13,ewtabscale);
1639 ewitab = _mm_cvttpd_epi32(ewrt);
1640 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1641 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1643 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1644 felec = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
1648 /* Calculate temporary vectorial force */
1649 tx = _mm_mul_pd(fscal,dx13);
1650 ty = _mm_mul_pd(fscal,dy13);
1651 tz = _mm_mul_pd(fscal,dz13);
1653 /* Update vectorial force */
1654 fix1 = _mm_add_pd(fix1,tx);
1655 fiy1 = _mm_add_pd(fiy1,ty);
1656 fiz1 = _mm_add_pd(fiz1,tz);
1658 fjx3 = _mm_add_pd(fjx3,tx);
1659 fjy3 = _mm_add_pd(fjy3,ty);
1660 fjz3 = _mm_add_pd(fjz3,tz);
1662 /**************************
1663 * CALCULATE INTERACTIONS *
1664 **************************/
1666 r21 = _mm_mul_pd(rsq21,rinv21);
1668 /* EWALD ELECTROSTATICS */
1670 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1671 ewrt = _mm_mul_pd(r21,ewtabscale);
1672 ewitab = _mm_cvttpd_epi32(ewrt);
1673 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1674 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1676 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1677 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
1681 /* Calculate temporary vectorial force */
1682 tx = _mm_mul_pd(fscal,dx21);
1683 ty = _mm_mul_pd(fscal,dy21);
1684 tz = _mm_mul_pd(fscal,dz21);
1686 /* Update vectorial force */
1687 fix2 = _mm_add_pd(fix2,tx);
1688 fiy2 = _mm_add_pd(fiy2,ty);
1689 fiz2 = _mm_add_pd(fiz2,tz);
1691 fjx1 = _mm_add_pd(fjx1,tx);
1692 fjy1 = _mm_add_pd(fjy1,ty);
1693 fjz1 = _mm_add_pd(fjz1,tz);
1695 /**************************
1696 * CALCULATE INTERACTIONS *
1697 **************************/
1699 r22 = _mm_mul_pd(rsq22,rinv22);
1701 /* EWALD ELECTROSTATICS */
1703 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1704 ewrt = _mm_mul_pd(r22,ewtabscale);
1705 ewitab = _mm_cvttpd_epi32(ewrt);
1706 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1707 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1709 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1710 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
1714 /* Calculate temporary vectorial force */
1715 tx = _mm_mul_pd(fscal,dx22);
1716 ty = _mm_mul_pd(fscal,dy22);
1717 tz = _mm_mul_pd(fscal,dz22);
1719 /* Update vectorial force */
1720 fix2 = _mm_add_pd(fix2,tx);
1721 fiy2 = _mm_add_pd(fiy2,ty);
1722 fiz2 = _mm_add_pd(fiz2,tz);
1724 fjx2 = _mm_add_pd(fjx2,tx);
1725 fjy2 = _mm_add_pd(fjy2,ty);
1726 fjz2 = _mm_add_pd(fjz2,tz);
1728 /**************************
1729 * CALCULATE INTERACTIONS *
1730 **************************/
1732 r23 = _mm_mul_pd(rsq23,rinv23);
1734 /* EWALD ELECTROSTATICS */
1736 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1737 ewrt = _mm_mul_pd(r23,ewtabscale);
1738 ewitab = _mm_cvttpd_epi32(ewrt);
1739 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1740 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1742 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1743 felec = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
1747 /* Calculate temporary vectorial force */
1748 tx = _mm_mul_pd(fscal,dx23);
1749 ty = _mm_mul_pd(fscal,dy23);
1750 tz = _mm_mul_pd(fscal,dz23);
1752 /* Update vectorial force */
1753 fix2 = _mm_add_pd(fix2,tx);
1754 fiy2 = _mm_add_pd(fiy2,ty);
1755 fiz2 = _mm_add_pd(fiz2,tz);
1757 fjx3 = _mm_add_pd(fjx3,tx);
1758 fjy3 = _mm_add_pd(fjy3,ty);
1759 fjz3 = _mm_add_pd(fjz3,tz);
1761 /**************************
1762 * CALCULATE INTERACTIONS *
1763 **************************/
1765 r31 = _mm_mul_pd(rsq31,rinv31);
1767 /* EWALD ELECTROSTATICS */
1769 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1770 ewrt = _mm_mul_pd(r31,ewtabscale);
1771 ewitab = _mm_cvttpd_epi32(ewrt);
1772 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1773 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1775 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1776 felec = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
1780 /* Calculate temporary vectorial force */
1781 tx = _mm_mul_pd(fscal,dx31);
1782 ty = _mm_mul_pd(fscal,dy31);
1783 tz = _mm_mul_pd(fscal,dz31);
1785 /* Update vectorial force */
1786 fix3 = _mm_add_pd(fix3,tx);
1787 fiy3 = _mm_add_pd(fiy3,ty);
1788 fiz3 = _mm_add_pd(fiz3,tz);
1790 fjx1 = _mm_add_pd(fjx1,tx);
1791 fjy1 = _mm_add_pd(fjy1,ty);
1792 fjz1 = _mm_add_pd(fjz1,tz);
1794 /**************************
1795 * CALCULATE INTERACTIONS *
1796 **************************/
1798 r32 = _mm_mul_pd(rsq32,rinv32);
1800 /* EWALD ELECTROSTATICS */
1802 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1803 ewrt = _mm_mul_pd(r32,ewtabscale);
1804 ewitab = _mm_cvttpd_epi32(ewrt);
1805 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1806 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1808 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1809 felec = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
1813 /* Calculate temporary vectorial force */
1814 tx = _mm_mul_pd(fscal,dx32);
1815 ty = _mm_mul_pd(fscal,dy32);
1816 tz = _mm_mul_pd(fscal,dz32);
1818 /* Update vectorial force */
1819 fix3 = _mm_add_pd(fix3,tx);
1820 fiy3 = _mm_add_pd(fiy3,ty);
1821 fiz3 = _mm_add_pd(fiz3,tz);
1823 fjx2 = _mm_add_pd(fjx2,tx);
1824 fjy2 = _mm_add_pd(fjy2,ty);
1825 fjz2 = _mm_add_pd(fjz2,tz);
1827 /**************************
1828 * CALCULATE INTERACTIONS *
1829 **************************/
1831 r33 = _mm_mul_pd(rsq33,rinv33);
1833 /* EWALD ELECTROSTATICS */
1835 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1836 ewrt = _mm_mul_pd(r33,ewtabscale);
1837 ewitab = _mm_cvttpd_epi32(ewrt);
1838 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1839 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1841 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1842 felec = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
1846 /* Calculate temporary vectorial force */
1847 tx = _mm_mul_pd(fscal,dx33);
1848 ty = _mm_mul_pd(fscal,dy33);
1849 tz = _mm_mul_pd(fscal,dz33);
1851 /* Update vectorial force */
1852 fix3 = _mm_add_pd(fix3,tx);
1853 fiy3 = _mm_add_pd(fiy3,ty);
1854 fiz3 = _mm_add_pd(fiz3,tz);
1856 fjx3 = _mm_add_pd(fjx3,tx);
1857 fjy3 = _mm_add_pd(fjy3,ty);
1858 fjz3 = _mm_add_pd(fjz3,tz);
1860 gmx_mm_decrement_4rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1862 /* Inner loop uses 354 flops */
1865 if(jidx<j_index_end)
1869 j_coord_offsetA = DIM*jnrA;
1871 /* load j atom coordinates */
1872 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1873 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1874 &jy2,&jz2,&jx3,&jy3,&jz3);
1876 /* Calculate displacement vector */
1877 dx00 = _mm_sub_pd(ix0,jx0);
1878 dy00 = _mm_sub_pd(iy0,jy0);
1879 dz00 = _mm_sub_pd(iz0,jz0);
1880 dx11 = _mm_sub_pd(ix1,jx1);
1881 dy11 = _mm_sub_pd(iy1,jy1);
1882 dz11 = _mm_sub_pd(iz1,jz1);
1883 dx12 = _mm_sub_pd(ix1,jx2);
1884 dy12 = _mm_sub_pd(iy1,jy2);
1885 dz12 = _mm_sub_pd(iz1,jz2);
1886 dx13 = _mm_sub_pd(ix1,jx3);
1887 dy13 = _mm_sub_pd(iy1,jy3);
1888 dz13 = _mm_sub_pd(iz1,jz3);
1889 dx21 = _mm_sub_pd(ix2,jx1);
1890 dy21 = _mm_sub_pd(iy2,jy1);
1891 dz21 = _mm_sub_pd(iz2,jz1);
1892 dx22 = _mm_sub_pd(ix2,jx2);
1893 dy22 = _mm_sub_pd(iy2,jy2);
1894 dz22 = _mm_sub_pd(iz2,jz2);
1895 dx23 = _mm_sub_pd(ix2,jx3);
1896 dy23 = _mm_sub_pd(iy2,jy3);
1897 dz23 = _mm_sub_pd(iz2,jz3);
1898 dx31 = _mm_sub_pd(ix3,jx1);
1899 dy31 = _mm_sub_pd(iy3,jy1);
1900 dz31 = _mm_sub_pd(iz3,jz1);
1901 dx32 = _mm_sub_pd(ix3,jx2);
1902 dy32 = _mm_sub_pd(iy3,jy2);
1903 dz32 = _mm_sub_pd(iz3,jz2);
1904 dx33 = _mm_sub_pd(ix3,jx3);
1905 dy33 = _mm_sub_pd(iy3,jy3);
1906 dz33 = _mm_sub_pd(iz3,jz3);
1908 /* Calculate squared distance and things based on it */
1909 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1910 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1911 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1912 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1913 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1914 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1915 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1916 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1917 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1918 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1920 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1921 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1922 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1923 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1924 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1925 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1926 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1927 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1928 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1930 rinvsq00 = gmx_mm_inv_pd(rsq00);
1931 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1932 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1933 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1934 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1935 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1936 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1937 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1938 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1939 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1941 fjx0 = _mm_setzero_pd();
1942 fjy0 = _mm_setzero_pd();
1943 fjz0 = _mm_setzero_pd();
1944 fjx1 = _mm_setzero_pd();
1945 fjy1 = _mm_setzero_pd();
1946 fjz1 = _mm_setzero_pd();
1947 fjx2 = _mm_setzero_pd();
1948 fjy2 = _mm_setzero_pd();
1949 fjz2 = _mm_setzero_pd();
1950 fjx3 = _mm_setzero_pd();
1951 fjy3 = _mm_setzero_pd();
1952 fjz3 = _mm_setzero_pd();
1954 /**************************
1955 * CALCULATE INTERACTIONS *
1956 **************************/
1958 /* LENNARD-JONES DISPERSION/REPULSION */
1960 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1961 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1965 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1967 /* Calculate temporary vectorial force */
1968 tx = _mm_mul_pd(fscal,dx00);
1969 ty = _mm_mul_pd(fscal,dy00);
1970 tz = _mm_mul_pd(fscal,dz00);
1972 /* Update vectorial force */
1973 fix0 = _mm_add_pd(fix0,tx);
1974 fiy0 = _mm_add_pd(fiy0,ty);
1975 fiz0 = _mm_add_pd(fiz0,tz);
1977 fjx0 = _mm_add_pd(fjx0,tx);
1978 fjy0 = _mm_add_pd(fjy0,ty);
1979 fjz0 = _mm_add_pd(fjz0,tz);
1981 /**************************
1982 * CALCULATE INTERACTIONS *
1983 **************************/
1985 r11 = _mm_mul_pd(rsq11,rinv11);
1987 /* EWALD ELECTROSTATICS */
1989 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1990 ewrt = _mm_mul_pd(r11,ewtabscale);
1991 ewitab = _mm_cvttpd_epi32(ewrt);
1992 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1993 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1994 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1995 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
1999 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2001 /* Calculate temporary vectorial force */
2002 tx = _mm_mul_pd(fscal,dx11);
2003 ty = _mm_mul_pd(fscal,dy11);
2004 tz = _mm_mul_pd(fscal,dz11);
2006 /* Update vectorial force */
2007 fix1 = _mm_add_pd(fix1,tx);
2008 fiy1 = _mm_add_pd(fiy1,ty);
2009 fiz1 = _mm_add_pd(fiz1,tz);
2011 fjx1 = _mm_add_pd(fjx1,tx);
2012 fjy1 = _mm_add_pd(fjy1,ty);
2013 fjz1 = _mm_add_pd(fjz1,tz);
2015 /**************************
2016 * CALCULATE INTERACTIONS *
2017 **************************/
2019 r12 = _mm_mul_pd(rsq12,rinv12);
2021 /* EWALD ELECTROSTATICS */
2023 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2024 ewrt = _mm_mul_pd(r12,ewtabscale);
2025 ewitab = _mm_cvttpd_epi32(ewrt);
2026 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2027 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2028 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2029 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
2033 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2035 /* Calculate temporary vectorial force */
2036 tx = _mm_mul_pd(fscal,dx12);
2037 ty = _mm_mul_pd(fscal,dy12);
2038 tz = _mm_mul_pd(fscal,dz12);
2040 /* Update vectorial force */
2041 fix1 = _mm_add_pd(fix1,tx);
2042 fiy1 = _mm_add_pd(fiy1,ty);
2043 fiz1 = _mm_add_pd(fiz1,tz);
2045 fjx2 = _mm_add_pd(fjx2,tx);
2046 fjy2 = _mm_add_pd(fjy2,ty);
2047 fjz2 = _mm_add_pd(fjz2,tz);
2049 /**************************
2050 * CALCULATE INTERACTIONS *
2051 **************************/
2053 r13 = _mm_mul_pd(rsq13,rinv13);
2055 /* EWALD ELECTROSTATICS */
2057 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2058 ewrt = _mm_mul_pd(r13,ewtabscale);
2059 ewitab = _mm_cvttpd_epi32(ewrt);
2060 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2061 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2062 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2063 felec = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
2067 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2069 /* Calculate temporary vectorial force */
2070 tx = _mm_mul_pd(fscal,dx13);
2071 ty = _mm_mul_pd(fscal,dy13);
2072 tz = _mm_mul_pd(fscal,dz13);
2074 /* Update vectorial force */
2075 fix1 = _mm_add_pd(fix1,tx);
2076 fiy1 = _mm_add_pd(fiy1,ty);
2077 fiz1 = _mm_add_pd(fiz1,tz);
2079 fjx3 = _mm_add_pd(fjx3,tx);
2080 fjy3 = _mm_add_pd(fjy3,ty);
2081 fjz3 = _mm_add_pd(fjz3,tz);
2083 /**************************
2084 * CALCULATE INTERACTIONS *
2085 **************************/
2087 r21 = _mm_mul_pd(rsq21,rinv21);
2089 /* EWALD ELECTROSTATICS */
2091 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2092 ewrt = _mm_mul_pd(r21,ewtabscale);
2093 ewitab = _mm_cvttpd_epi32(ewrt);
2094 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2095 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2096 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2097 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
2101 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2103 /* Calculate temporary vectorial force */
2104 tx = _mm_mul_pd(fscal,dx21);
2105 ty = _mm_mul_pd(fscal,dy21);
2106 tz = _mm_mul_pd(fscal,dz21);
2108 /* Update vectorial force */
2109 fix2 = _mm_add_pd(fix2,tx);
2110 fiy2 = _mm_add_pd(fiy2,ty);
2111 fiz2 = _mm_add_pd(fiz2,tz);
2113 fjx1 = _mm_add_pd(fjx1,tx);
2114 fjy1 = _mm_add_pd(fjy1,ty);
2115 fjz1 = _mm_add_pd(fjz1,tz);
2117 /**************************
2118 * CALCULATE INTERACTIONS *
2119 **************************/
2121 r22 = _mm_mul_pd(rsq22,rinv22);
2123 /* EWALD ELECTROSTATICS */
2125 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2126 ewrt = _mm_mul_pd(r22,ewtabscale);
2127 ewitab = _mm_cvttpd_epi32(ewrt);
2128 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2129 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2130 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2131 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
2135 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2137 /* Calculate temporary vectorial force */
2138 tx = _mm_mul_pd(fscal,dx22);
2139 ty = _mm_mul_pd(fscal,dy22);
2140 tz = _mm_mul_pd(fscal,dz22);
2142 /* Update vectorial force */
2143 fix2 = _mm_add_pd(fix2,tx);
2144 fiy2 = _mm_add_pd(fiy2,ty);
2145 fiz2 = _mm_add_pd(fiz2,tz);
2147 fjx2 = _mm_add_pd(fjx2,tx);
2148 fjy2 = _mm_add_pd(fjy2,ty);
2149 fjz2 = _mm_add_pd(fjz2,tz);
2151 /**************************
2152 * CALCULATE INTERACTIONS *
2153 **************************/
2155 r23 = _mm_mul_pd(rsq23,rinv23);
2157 /* EWALD ELECTROSTATICS */
2159 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2160 ewrt = _mm_mul_pd(r23,ewtabscale);
2161 ewitab = _mm_cvttpd_epi32(ewrt);
2162 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2163 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2164 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2165 felec = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
2169 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2171 /* Calculate temporary vectorial force */
2172 tx = _mm_mul_pd(fscal,dx23);
2173 ty = _mm_mul_pd(fscal,dy23);
2174 tz = _mm_mul_pd(fscal,dz23);
2176 /* Update vectorial force */
2177 fix2 = _mm_add_pd(fix2,tx);
2178 fiy2 = _mm_add_pd(fiy2,ty);
2179 fiz2 = _mm_add_pd(fiz2,tz);
2181 fjx3 = _mm_add_pd(fjx3,tx);
2182 fjy3 = _mm_add_pd(fjy3,ty);
2183 fjz3 = _mm_add_pd(fjz3,tz);
2185 /**************************
2186 * CALCULATE INTERACTIONS *
2187 **************************/
2189 r31 = _mm_mul_pd(rsq31,rinv31);
2191 /* EWALD ELECTROSTATICS */
2193 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2194 ewrt = _mm_mul_pd(r31,ewtabscale);
2195 ewitab = _mm_cvttpd_epi32(ewrt);
2196 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2197 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2198 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2199 felec = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
2203 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2205 /* Calculate temporary vectorial force */
2206 tx = _mm_mul_pd(fscal,dx31);
2207 ty = _mm_mul_pd(fscal,dy31);
2208 tz = _mm_mul_pd(fscal,dz31);
2210 /* Update vectorial force */
2211 fix3 = _mm_add_pd(fix3,tx);
2212 fiy3 = _mm_add_pd(fiy3,ty);
2213 fiz3 = _mm_add_pd(fiz3,tz);
2215 fjx1 = _mm_add_pd(fjx1,tx);
2216 fjy1 = _mm_add_pd(fjy1,ty);
2217 fjz1 = _mm_add_pd(fjz1,tz);
2219 /**************************
2220 * CALCULATE INTERACTIONS *
2221 **************************/
2223 r32 = _mm_mul_pd(rsq32,rinv32);
2225 /* EWALD ELECTROSTATICS */
2227 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2228 ewrt = _mm_mul_pd(r32,ewtabscale);
2229 ewitab = _mm_cvttpd_epi32(ewrt);
2230 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2231 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2232 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2233 felec = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
2237 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2239 /* Calculate temporary vectorial force */
2240 tx = _mm_mul_pd(fscal,dx32);
2241 ty = _mm_mul_pd(fscal,dy32);
2242 tz = _mm_mul_pd(fscal,dz32);
2244 /* Update vectorial force */
2245 fix3 = _mm_add_pd(fix3,tx);
2246 fiy3 = _mm_add_pd(fiy3,ty);
2247 fiz3 = _mm_add_pd(fiz3,tz);
2249 fjx2 = _mm_add_pd(fjx2,tx);
2250 fjy2 = _mm_add_pd(fjy2,ty);
2251 fjz2 = _mm_add_pd(fjz2,tz);
2253 /**************************
2254 * CALCULATE INTERACTIONS *
2255 **************************/
2257 r33 = _mm_mul_pd(rsq33,rinv33);
2259 /* EWALD ELECTROSTATICS */
2261 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2262 ewrt = _mm_mul_pd(r33,ewtabscale);
2263 ewitab = _mm_cvttpd_epi32(ewrt);
2264 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2265 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2266 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2267 felec = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
2271 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2273 /* Calculate temporary vectorial force */
2274 tx = _mm_mul_pd(fscal,dx33);
2275 ty = _mm_mul_pd(fscal,dy33);
2276 tz = _mm_mul_pd(fscal,dz33);
2278 /* Update vectorial force */
2279 fix3 = _mm_add_pd(fix3,tx);
2280 fiy3 = _mm_add_pd(fiy3,ty);
2281 fiz3 = _mm_add_pd(fiz3,tz);
2283 fjx3 = _mm_add_pd(fjx3,tx);
2284 fjy3 = _mm_add_pd(fjy3,ty);
2285 fjz3 = _mm_add_pd(fjz3,tz);
2287 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2289 /* Inner loop uses 354 flops */
2292 /* End of innermost loop */
2294 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2295 f+i_coord_offset,fshift+i_shift_offset);
2297 /* Increment number of inner iterations */
2298 inneriter += j_index_end - j_index_start;
2300 /* Outer loop uses 24 flops */
2303 /* Increment number of outer iterations */
2306 /* Update outer/inner flops */
2308 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*354);