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36 * Note: this file was generated by the GROMACS sparc64_hpc_ace_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
46 #include "gromacs/legacyheaders/vec.h"
49 #include "kernelutil_sparc64_hpc_ace_double.h"
52 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwCSTab_GeomW3W3_VF_sparc64_hpc_ace_double
53 * Electrostatics interaction: ReactionField
54 * VdW interaction: CubicSplineTable
55 * Geometry: Water3-Water3
56 * Calculate force/pot: PotentialAndForce
59 nb_kernel_ElecRF_VdwCSTab_GeomW3W3_VF_sparc64_hpc_ace_double
60 (t_nblist * gmx_restrict nlist,
61 rvec * gmx_restrict xx,
62 rvec * gmx_restrict ff,
63 t_forcerec * gmx_restrict fr,
64 t_mdatoms * gmx_restrict mdatoms,
65 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
66 t_nrnb * gmx_restrict nrnb)
68 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
69 * just 0 for non-waters.
70 * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
71 * jnr indices corresponding to data put in the four positions in the SIMD register.
73 int i_shift_offset,i_coord_offset,outeriter,inneriter;
74 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
76 int j_coord_offsetA,j_coord_offsetB;
77 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
79 real *shiftvec,*fshift,*x,*f;
80 _fjsp_v2r8 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
82 _fjsp_v2r8 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
84 _fjsp_v2r8 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
86 _fjsp_v2r8 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
87 int vdwjidx0A,vdwjidx0B;
88 _fjsp_v2r8 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
89 int vdwjidx1A,vdwjidx1B;
90 _fjsp_v2r8 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
91 int vdwjidx2A,vdwjidx2B;
92 _fjsp_v2r8 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
93 _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
94 _fjsp_v2r8 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
95 _fjsp_v2r8 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
96 _fjsp_v2r8 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
97 _fjsp_v2r8 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
98 _fjsp_v2r8 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
99 _fjsp_v2r8 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
100 _fjsp_v2r8 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
101 _fjsp_v2r8 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
102 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
105 _fjsp_v2r8 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
108 _fjsp_v2r8 one_sixth = gmx_fjsp_set1_v2r8(1.0/6.0);
109 _fjsp_v2r8 one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
110 _fjsp_v2r8 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
113 _fjsp_v2r8 dummy_mask,cutoff_mask;
114 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
115 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
116 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
123 jindex = nlist->jindex;
125 shiftidx = nlist->shift;
127 shiftvec = fr->shift_vec[0];
128 fshift = fr->fshift[0];
129 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
130 charge = mdatoms->chargeA;
131 krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
132 krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
133 crf = gmx_fjsp_set1_v2r8(fr->ic->c_rf);
134 nvdwtype = fr->ntype;
136 vdwtype = mdatoms->typeA;
138 vftab = kernel_data->table_vdw->data;
139 vftabscale = gmx_fjsp_set1_v2r8(kernel_data->table_vdw->scale);
141 /* Setup water-specific parameters */
142 inr = nlist->iinr[0];
143 iq0 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
144 iq1 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
145 iq2 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
146 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
148 jq0 = gmx_fjsp_set1_v2r8(charge[inr+0]);
149 jq1 = gmx_fjsp_set1_v2r8(charge[inr+1]);
150 jq2 = gmx_fjsp_set1_v2r8(charge[inr+2]);
151 vdwjidx0A = 2*vdwtype[inr+0];
152 qq00 = _fjsp_mul_v2r8(iq0,jq0);
153 c6_00 = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A]);
154 c12_00 = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A+1]);
155 qq01 = _fjsp_mul_v2r8(iq0,jq1);
156 qq02 = _fjsp_mul_v2r8(iq0,jq2);
157 qq10 = _fjsp_mul_v2r8(iq1,jq0);
158 qq11 = _fjsp_mul_v2r8(iq1,jq1);
159 qq12 = _fjsp_mul_v2r8(iq1,jq2);
160 qq20 = _fjsp_mul_v2r8(iq2,jq0);
161 qq21 = _fjsp_mul_v2r8(iq2,jq1);
162 qq22 = _fjsp_mul_v2r8(iq2,jq2);
164 /* Avoid stupid compiler warnings */
172 /* Start outer loop over neighborlists */
173 for(iidx=0; iidx<nri; iidx++)
175 /* Load shift vector for this list */
176 i_shift_offset = DIM*shiftidx[iidx];
178 /* Load limits for loop over neighbors */
179 j_index_start = jindex[iidx];
180 j_index_end = jindex[iidx+1];
182 /* Get outer coordinate index */
184 i_coord_offset = DIM*inr;
186 /* Load i particle coords and add shift vector */
187 gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
188 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
190 fix0 = _fjsp_setzero_v2r8();
191 fiy0 = _fjsp_setzero_v2r8();
192 fiz0 = _fjsp_setzero_v2r8();
193 fix1 = _fjsp_setzero_v2r8();
194 fiy1 = _fjsp_setzero_v2r8();
195 fiz1 = _fjsp_setzero_v2r8();
196 fix2 = _fjsp_setzero_v2r8();
197 fiy2 = _fjsp_setzero_v2r8();
198 fiz2 = _fjsp_setzero_v2r8();
200 /* Reset potential sums */
201 velecsum = _fjsp_setzero_v2r8();
202 vvdwsum = _fjsp_setzero_v2r8();
204 /* Start inner kernel loop */
205 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
208 /* Get j neighbor index, and coordinate index */
211 j_coord_offsetA = DIM*jnrA;
212 j_coord_offsetB = DIM*jnrB;
214 /* load j atom coordinates */
215 gmx_fjsp_load_3rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
216 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
218 /* Calculate displacement vector */
219 dx00 = _fjsp_sub_v2r8(ix0,jx0);
220 dy00 = _fjsp_sub_v2r8(iy0,jy0);
221 dz00 = _fjsp_sub_v2r8(iz0,jz0);
222 dx01 = _fjsp_sub_v2r8(ix0,jx1);
223 dy01 = _fjsp_sub_v2r8(iy0,jy1);
224 dz01 = _fjsp_sub_v2r8(iz0,jz1);
225 dx02 = _fjsp_sub_v2r8(ix0,jx2);
226 dy02 = _fjsp_sub_v2r8(iy0,jy2);
227 dz02 = _fjsp_sub_v2r8(iz0,jz2);
228 dx10 = _fjsp_sub_v2r8(ix1,jx0);
229 dy10 = _fjsp_sub_v2r8(iy1,jy0);
230 dz10 = _fjsp_sub_v2r8(iz1,jz0);
231 dx11 = _fjsp_sub_v2r8(ix1,jx1);
232 dy11 = _fjsp_sub_v2r8(iy1,jy1);
233 dz11 = _fjsp_sub_v2r8(iz1,jz1);
234 dx12 = _fjsp_sub_v2r8(ix1,jx2);
235 dy12 = _fjsp_sub_v2r8(iy1,jy2);
236 dz12 = _fjsp_sub_v2r8(iz1,jz2);
237 dx20 = _fjsp_sub_v2r8(ix2,jx0);
238 dy20 = _fjsp_sub_v2r8(iy2,jy0);
239 dz20 = _fjsp_sub_v2r8(iz2,jz0);
240 dx21 = _fjsp_sub_v2r8(ix2,jx1);
241 dy21 = _fjsp_sub_v2r8(iy2,jy1);
242 dz21 = _fjsp_sub_v2r8(iz2,jz1);
243 dx22 = _fjsp_sub_v2r8(ix2,jx2);
244 dy22 = _fjsp_sub_v2r8(iy2,jy2);
245 dz22 = _fjsp_sub_v2r8(iz2,jz2);
247 /* Calculate squared distance and things based on it */
248 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
249 rsq01 = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
250 rsq02 = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
251 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
252 rsq11 = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
253 rsq12 = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
254 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
255 rsq21 = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
256 rsq22 = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
258 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
259 rinv01 = gmx_fjsp_invsqrt_v2r8(rsq01);
260 rinv02 = gmx_fjsp_invsqrt_v2r8(rsq02);
261 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
262 rinv11 = gmx_fjsp_invsqrt_v2r8(rsq11);
263 rinv12 = gmx_fjsp_invsqrt_v2r8(rsq12);
264 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
265 rinv21 = gmx_fjsp_invsqrt_v2r8(rsq21);
266 rinv22 = gmx_fjsp_invsqrt_v2r8(rsq22);
268 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
269 rinvsq01 = _fjsp_mul_v2r8(rinv01,rinv01);
270 rinvsq02 = _fjsp_mul_v2r8(rinv02,rinv02);
271 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
272 rinvsq11 = _fjsp_mul_v2r8(rinv11,rinv11);
273 rinvsq12 = _fjsp_mul_v2r8(rinv12,rinv12);
274 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
275 rinvsq21 = _fjsp_mul_v2r8(rinv21,rinv21);
276 rinvsq22 = _fjsp_mul_v2r8(rinv22,rinv22);
278 fjx0 = _fjsp_setzero_v2r8();
279 fjy0 = _fjsp_setzero_v2r8();
280 fjz0 = _fjsp_setzero_v2r8();
281 fjx1 = _fjsp_setzero_v2r8();
282 fjy1 = _fjsp_setzero_v2r8();
283 fjz1 = _fjsp_setzero_v2r8();
284 fjx2 = _fjsp_setzero_v2r8();
285 fjy2 = _fjsp_setzero_v2r8();
286 fjz2 = _fjsp_setzero_v2r8();
288 /**************************
289 * CALCULATE INTERACTIONS *
290 **************************/
292 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
294 /* Calculate table index by multiplying r with table scale and truncate to integer */
295 rt = _fjsp_mul_v2r8(r00,vftabscale);
296 itab_tmp = _fjsp_dtox_v2r8(rt);
297 vfeps = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
298 twovfeps = _fjsp_add_v2r8(vfeps,vfeps);
299 _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
304 /* REACTION-FIELD ELECTROSTATICS */
305 velec = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq00,rinv00),crf));
306 felec = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
308 /* CUBIC SPLINE TABLE DISPERSION */
309 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
310 F = _fjsp_load_v2r8( vftab + vfconv.i[1] );
311 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
312 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
313 H = _fjsp_load_v2r8( vftab + vfconv.i[1] + 2 );
314 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
315 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
316 VV = _fjsp_madd_v2r8(vfeps,Fp,Y);
317 vvdw6 = _fjsp_mul_v2r8(c6_00,VV);
318 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
319 fvdw6 = _fjsp_mul_v2r8(c6_00,FF);
321 /* CUBIC SPLINE TABLE REPULSION */
322 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
323 F = _fjsp_load_v2r8( vftab + vfconv.i[1] + 4 );
324 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
325 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
326 H = _fjsp_load_v2r8( vftab + vfconv.i[1] + 6 );
327 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
328 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
329 VV = _fjsp_madd_v2r8(vfeps,Fp,Y);
330 vvdw12 = _fjsp_mul_v2r8(c12_00,VV);
331 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
332 fvdw12 = _fjsp_mul_v2r8(c12_00,FF);
333 vvdw = _fjsp_add_v2r8(vvdw12,vvdw6);
334 fvdw = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
336 /* Update potential sum for this i atom from the interaction with this j atom. */
337 velecsum = _fjsp_add_v2r8(velecsum,velec);
338 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
340 fscal = _fjsp_add_v2r8(felec,fvdw);
342 /* Update vectorial force */
343 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
344 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
345 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
347 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
348 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
349 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
351 /**************************
352 * CALCULATE INTERACTIONS *
353 **************************/
355 /* REACTION-FIELD ELECTROSTATICS */
356 velec = _fjsp_mul_v2r8(qq01,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq01,rinv01),crf));
357 felec = _fjsp_mul_v2r8(qq01,_fjsp_msub_v2r8(rinv01,rinvsq01,krf2));
359 /* Update potential sum for this i atom from the interaction with this j atom. */
360 velecsum = _fjsp_add_v2r8(velecsum,velec);
364 /* Update vectorial force */
365 fix0 = _fjsp_madd_v2r8(dx01,fscal,fix0);
366 fiy0 = _fjsp_madd_v2r8(dy01,fscal,fiy0);
367 fiz0 = _fjsp_madd_v2r8(dz01,fscal,fiz0);
369 fjx1 = _fjsp_madd_v2r8(dx01,fscal,fjx1);
370 fjy1 = _fjsp_madd_v2r8(dy01,fscal,fjy1);
371 fjz1 = _fjsp_madd_v2r8(dz01,fscal,fjz1);
373 /**************************
374 * CALCULATE INTERACTIONS *
375 **************************/
377 /* REACTION-FIELD ELECTROSTATICS */
378 velec = _fjsp_mul_v2r8(qq02,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq02,rinv02),crf));
379 felec = _fjsp_mul_v2r8(qq02,_fjsp_msub_v2r8(rinv02,rinvsq02,krf2));
381 /* Update potential sum for this i atom from the interaction with this j atom. */
382 velecsum = _fjsp_add_v2r8(velecsum,velec);
386 /* Update vectorial force */
387 fix0 = _fjsp_madd_v2r8(dx02,fscal,fix0);
388 fiy0 = _fjsp_madd_v2r8(dy02,fscal,fiy0);
389 fiz0 = _fjsp_madd_v2r8(dz02,fscal,fiz0);
391 fjx2 = _fjsp_madd_v2r8(dx02,fscal,fjx2);
392 fjy2 = _fjsp_madd_v2r8(dy02,fscal,fjy2);
393 fjz2 = _fjsp_madd_v2r8(dz02,fscal,fjz2);
395 /**************************
396 * CALCULATE INTERACTIONS *
397 **************************/
399 /* REACTION-FIELD ELECTROSTATICS */
400 velec = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq10,rinv10),crf));
401 felec = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
403 /* Update potential sum for this i atom from the interaction with this j atom. */
404 velecsum = _fjsp_add_v2r8(velecsum,velec);
408 /* Update vectorial force */
409 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
410 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
411 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
413 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
414 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
415 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
417 /**************************
418 * CALCULATE INTERACTIONS *
419 **************************/
421 /* REACTION-FIELD ELECTROSTATICS */
422 velec = _fjsp_mul_v2r8(qq11,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq11,rinv11),crf));
423 felec = _fjsp_mul_v2r8(qq11,_fjsp_msub_v2r8(rinv11,rinvsq11,krf2));
425 /* Update potential sum for this i atom from the interaction with this j atom. */
426 velecsum = _fjsp_add_v2r8(velecsum,velec);
430 /* Update vectorial force */
431 fix1 = _fjsp_madd_v2r8(dx11,fscal,fix1);
432 fiy1 = _fjsp_madd_v2r8(dy11,fscal,fiy1);
433 fiz1 = _fjsp_madd_v2r8(dz11,fscal,fiz1);
435 fjx1 = _fjsp_madd_v2r8(dx11,fscal,fjx1);
436 fjy1 = _fjsp_madd_v2r8(dy11,fscal,fjy1);
437 fjz1 = _fjsp_madd_v2r8(dz11,fscal,fjz1);
439 /**************************
440 * CALCULATE INTERACTIONS *
441 **************************/
443 /* REACTION-FIELD ELECTROSTATICS */
444 velec = _fjsp_mul_v2r8(qq12,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq12,rinv12),crf));
445 felec = _fjsp_mul_v2r8(qq12,_fjsp_msub_v2r8(rinv12,rinvsq12,krf2));
447 /* Update potential sum for this i atom from the interaction with this j atom. */
448 velecsum = _fjsp_add_v2r8(velecsum,velec);
452 /* Update vectorial force */
453 fix1 = _fjsp_madd_v2r8(dx12,fscal,fix1);
454 fiy1 = _fjsp_madd_v2r8(dy12,fscal,fiy1);
455 fiz1 = _fjsp_madd_v2r8(dz12,fscal,fiz1);
457 fjx2 = _fjsp_madd_v2r8(dx12,fscal,fjx2);
458 fjy2 = _fjsp_madd_v2r8(dy12,fscal,fjy2);
459 fjz2 = _fjsp_madd_v2r8(dz12,fscal,fjz2);
461 /**************************
462 * CALCULATE INTERACTIONS *
463 **************************/
465 /* REACTION-FIELD ELECTROSTATICS */
466 velec = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq20,rinv20),crf));
467 felec = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
469 /* Update potential sum for this i atom from the interaction with this j atom. */
470 velecsum = _fjsp_add_v2r8(velecsum,velec);
474 /* Update vectorial force */
475 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
476 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
477 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
479 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
480 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
481 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
483 /**************************
484 * CALCULATE INTERACTIONS *
485 **************************/
487 /* REACTION-FIELD ELECTROSTATICS */
488 velec = _fjsp_mul_v2r8(qq21,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq21,rinv21),crf));
489 felec = _fjsp_mul_v2r8(qq21,_fjsp_msub_v2r8(rinv21,rinvsq21,krf2));
491 /* Update potential sum for this i atom from the interaction with this j atom. */
492 velecsum = _fjsp_add_v2r8(velecsum,velec);
496 /* Update vectorial force */
497 fix2 = _fjsp_madd_v2r8(dx21,fscal,fix2);
498 fiy2 = _fjsp_madd_v2r8(dy21,fscal,fiy2);
499 fiz2 = _fjsp_madd_v2r8(dz21,fscal,fiz2);
501 fjx1 = _fjsp_madd_v2r8(dx21,fscal,fjx1);
502 fjy1 = _fjsp_madd_v2r8(dy21,fscal,fjy1);
503 fjz1 = _fjsp_madd_v2r8(dz21,fscal,fjz1);
505 /**************************
506 * CALCULATE INTERACTIONS *
507 **************************/
509 /* REACTION-FIELD ELECTROSTATICS */
510 velec = _fjsp_mul_v2r8(qq22,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq22,rinv22),crf));
511 felec = _fjsp_mul_v2r8(qq22,_fjsp_msub_v2r8(rinv22,rinvsq22,krf2));
513 /* Update potential sum for this i atom from the interaction with this j atom. */
514 velecsum = _fjsp_add_v2r8(velecsum,velec);
518 /* Update vectorial force */
519 fix2 = _fjsp_madd_v2r8(dx22,fscal,fix2);
520 fiy2 = _fjsp_madd_v2r8(dy22,fscal,fiy2);
521 fiz2 = _fjsp_madd_v2r8(dz22,fscal,fiz2);
523 fjx2 = _fjsp_madd_v2r8(dx22,fscal,fjx2);
524 fjy2 = _fjsp_madd_v2r8(dy22,fscal,fjy2);
525 fjz2 = _fjsp_madd_v2r8(dz22,fscal,fjz2);
527 gmx_fjsp_decrement_3rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
529 /* Inner loop uses 350 flops */
536 j_coord_offsetA = DIM*jnrA;
538 /* load j atom coordinates */
539 gmx_fjsp_load_3rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
540 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
542 /* Calculate displacement vector */
543 dx00 = _fjsp_sub_v2r8(ix0,jx0);
544 dy00 = _fjsp_sub_v2r8(iy0,jy0);
545 dz00 = _fjsp_sub_v2r8(iz0,jz0);
546 dx01 = _fjsp_sub_v2r8(ix0,jx1);
547 dy01 = _fjsp_sub_v2r8(iy0,jy1);
548 dz01 = _fjsp_sub_v2r8(iz0,jz1);
549 dx02 = _fjsp_sub_v2r8(ix0,jx2);
550 dy02 = _fjsp_sub_v2r8(iy0,jy2);
551 dz02 = _fjsp_sub_v2r8(iz0,jz2);
552 dx10 = _fjsp_sub_v2r8(ix1,jx0);
553 dy10 = _fjsp_sub_v2r8(iy1,jy0);
554 dz10 = _fjsp_sub_v2r8(iz1,jz0);
555 dx11 = _fjsp_sub_v2r8(ix1,jx1);
556 dy11 = _fjsp_sub_v2r8(iy1,jy1);
557 dz11 = _fjsp_sub_v2r8(iz1,jz1);
558 dx12 = _fjsp_sub_v2r8(ix1,jx2);
559 dy12 = _fjsp_sub_v2r8(iy1,jy2);
560 dz12 = _fjsp_sub_v2r8(iz1,jz2);
561 dx20 = _fjsp_sub_v2r8(ix2,jx0);
562 dy20 = _fjsp_sub_v2r8(iy2,jy0);
563 dz20 = _fjsp_sub_v2r8(iz2,jz0);
564 dx21 = _fjsp_sub_v2r8(ix2,jx1);
565 dy21 = _fjsp_sub_v2r8(iy2,jy1);
566 dz21 = _fjsp_sub_v2r8(iz2,jz1);
567 dx22 = _fjsp_sub_v2r8(ix2,jx2);
568 dy22 = _fjsp_sub_v2r8(iy2,jy2);
569 dz22 = _fjsp_sub_v2r8(iz2,jz2);
571 /* Calculate squared distance and things based on it */
572 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
573 rsq01 = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
574 rsq02 = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
575 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
576 rsq11 = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
577 rsq12 = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
578 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
579 rsq21 = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
580 rsq22 = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
582 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
583 rinv01 = gmx_fjsp_invsqrt_v2r8(rsq01);
584 rinv02 = gmx_fjsp_invsqrt_v2r8(rsq02);
585 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
586 rinv11 = gmx_fjsp_invsqrt_v2r8(rsq11);
587 rinv12 = gmx_fjsp_invsqrt_v2r8(rsq12);
588 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
589 rinv21 = gmx_fjsp_invsqrt_v2r8(rsq21);
590 rinv22 = gmx_fjsp_invsqrt_v2r8(rsq22);
592 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
593 rinvsq01 = _fjsp_mul_v2r8(rinv01,rinv01);
594 rinvsq02 = _fjsp_mul_v2r8(rinv02,rinv02);
595 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
596 rinvsq11 = _fjsp_mul_v2r8(rinv11,rinv11);
597 rinvsq12 = _fjsp_mul_v2r8(rinv12,rinv12);
598 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
599 rinvsq21 = _fjsp_mul_v2r8(rinv21,rinv21);
600 rinvsq22 = _fjsp_mul_v2r8(rinv22,rinv22);
602 fjx0 = _fjsp_setzero_v2r8();
603 fjy0 = _fjsp_setzero_v2r8();
604 fjz0 = _fjsp_setzero_v2r8();
605 fjx1 = _fjsp_setzero_v2r8();
606 fjy1 = _fjsp_setzero_v2r8();
607 fjz1 = _fjsp_setzero_v2r8();
608 fjx2 = _fjsp_setzero_v2r8();
609 fjy2 = _fjsp_setzero_v2r8();
610 fjz2 = _fjsp_setzero_v2r8();
612 /**************************
613 * CALCULATE INTERACTIONS *
614 **************************/
616 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
618 /* Calculate table index by multiplying r with table scale and truncate to integer */
619 rt = _fjsp_mul_v2r8(r00,vftabscale);
620 itab_tmp = _fjsp_dtox_v2r8(rt);
621 vfeps = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
622 twovfeps = _fjsp_add_v2r8(vfeps,vfeps);
623 _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
628 /* REACTION-FIELD ELECTROSTATICS */
629 velec = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq00,rinv00),crf));
630 felec = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
632 /* CUBIC SPLINE TABLE DISPERSION */
633 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
634 F = _fjsp_setzero_v2r8();
635 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
636 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
637 H = _fjsp_setzero_v2r8();
638 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
639 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
640 VV = _fjsp_madd_v2r8(vfeps,Fp,Y);
641 vvdw6 = _fjsp_mul_v2r8(c6_00,VV);
642 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
643 fvdw6 = _fjsp_mul_v2r8(c6_00,FF);
645 /* CUBIC SPLINE TABLE REPULSION */
646 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
647 F = _fjsp_setzero_v2r8();
648 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
649 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
650 H = _fjsp_setzero_v2r8();
651 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
652 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
653 VV = _fjsp_madd_v2r8(vfeps,Fp,Y);
654 vvdw12 = _fjsp_mul_v2r8(c12_00,VV);
655 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
656 fvdw12 = _fjsp_mul_v2r8(c12_00,FF);
657 vvdw = _fjsp_add_v2r8(vvdw12,vvdw6);
658 fvdw = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
660 /* Update potential sum for this i atom from the interaction with this j atom. */
661 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
662 velecsum = _fjsp_add_v2r8(velecsum,velec);
663 vvdw = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
664 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
666 fscal = _fjsp_add_v2r8(felec,fvdw);
668 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
670 /* Update vectorial force */
671 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
672 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
673 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
675 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
676 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
677 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
679 /**************************
680 * CALCULATE INTERACTIONS *
681 **************************/
683 /* REACTION-FIELD ELECTROSTATICS */
684 velec = _fjsp_mul_v2r8(qq01,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq01,rinv01),crf));
685 felec = _fjsp_mul_v2r8(qq01,_fjsp_msub_v2r8(rinv01,rinvsq01,krf2));
687 /* Update potential sum for this i atom from the interaction with this j atom. */
688 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
689 velecsum = _fjsp_add_v2r8(velecsum,velec);
693 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
695 /* Update vectorial force */
696 fix0 = _fjsp_madd_v2r8(dx01,fscal,fix0);
697 fiy0 = _fjsp_madd_v2r8(dy01,fscal,fiy0);
698 fiz0 = _fjsp_madd_v2r8(dz01,fscal,fiz0);
700 fjx1 = _fjsp_madd_v2r8(dx01,fscal,fjx1);
701 fjy1 = _fjsp_madd_v2r8(dy01,fscal,fjy1);
702 fjz1 = _fjsp_madd_v2r8(dz01,fscal,fjz1);
704 /**************************
705 * CALCULATE INTERACTIONS *
706 **************************/
708 /* REACTION-FIELD ELECTROSTATICS */
709 velec = _fjsp_mul_v2r8(qq02,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq02,rinv02),crf));
710 felec = _fjsp_mul_v2r8(qq02,_fjsp_msub_v2r8(rinv02,rinvsq02,krf2));
712 /* Update potential sum for this i atom from the interaction with this j atom. */
713 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
714 velecsum = _fjsp_add_v2r8(velecsum,velec);
718 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
720 /* Update vectorial force */
721 fix0 = _fjsp_madd_v2r8(dx02,fscal,fix0);
722 fiy0 = _fjsp_madd_v2r8(dy02,fscal,fiy0);
723 fiz0 = _fjsp_madd_v2r8(dz02,fscal,fiz0);
725 fjx2 = _fjsp_madd_v2r8(dx02,fscal,fjx2);
726 fjy2 = _fjsp_madd_v2r8(dy02,fscal,fjy2);
727 fjz2 = _fjsp_madd_v2r8(dz02,fscal,fjz2);
729 /**************************
730 * CALCULATE INTERACTIONS *
731 **************************/
733 /* REACTION-FIELD ELECTROSTATICS */
734 velec = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq10,rinv10),crf));
735 felec = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
737 /* Update potential sum for this i atom from the interaction with this j atom. */
738 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
739 velecsum = _fjsp_add_v2r8(velecsum,velec);
743 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
745 /* Update vectorial force */
746 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
747 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
748 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
750 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
751 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
752 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
754 /**************************
755 * CALCULATE INTERACTIONS *
756 **************************/
758 /* REACTION-FIELD ELECTROSTATICS */
759 velec = _fjsp_mul_v2r8(qq11,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq11,rinv11),crf));
760 felec = _fjsp_mul_v2r8(qq11,_fjsp_msub_v2r8(rinv11,rinvsq11,krf2));
762 /* Update potential sum for this i atom from the interaction with this j atom. */
763 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
764 velecsum = _fjsp_add_v2r8(velecsum,velec);
768 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
770 /* Update vectorial force */
771 fix1 = _fjsp_madd_v2r8(dx11,fscal,fix1);
772 fiy1 = _fjsp_madd_v2r8(dy11,fscal,fiy1);
773 fiz1 = _fjsp_madd_v2r8(dz11,fscal,fiz1);
775 fjx1 = _fjsp_madd_v2r8(dx11,fscal,fjx1);
776 fjy1 = _fjsp_madd_v2r8(dy11,fscal,fjy1);
777 fjz1 = _fjsp_madd_v2r8(dz11,fscal,fjz1);
779 /**************************
780 * CALCULATE INTERACTIONS *
781 **************************/
783 /* REACTION-FIELD ELECTROSTATICS */
784 velec = _fjsp_mul_v2r8(qq12,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq12,rinv12),crf));
785 felec = _fjsp_mul_v2r8(qq12,_fjsp_msub_v2r8(rinv12,rinvsq12,krf2));
787 /* Update potential sum for this i atom from the interaction with this j atom. */
788 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
789 velecsum = _fjsp_add_v2r8(velecsum,velec);
793 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
795 /* Update vectorial force */
796 fix1 = _fjsp_madd_v2r8(dx12,fscal,fix1);
797 fiy1 = _fjsp_madd_v2r8(dy12,fscal,fiy1);
798 fiz1 = _fjsp_madd_v2r8(dz12,fscal,fiz1);
800 fjx2 = _fjsp_madd_v2r8(dx12,fscal,fjx2);
801 fjy2 = _fjsp_madd_v2r8(dy12,fscal,fjy2);
802 fjz2 = _fjsp_madd_v2r8(dz12,fscal,fjz2);
804 /**************************
805 * CALCULATE INTERACTIONS *
806 **************************/
808 /* REACTION-FIELD ELECTROSTATICS */
809 velec = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq20,rinv20),crf));
810 felec = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
812 /* Update potential sum for this i atom from the interaction with this j atom. */
813 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
814 velecsum = _fjsp_add_v2r8(velecsum,velec);
818 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
820 /* Update vectorial force */
821 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
822 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
823 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
825 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
826 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
827 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
829 /**************************
830 * CALCULATE INTERACTIONS *
831 **************************/
833 /* REACTION-FIELD ELECTROSTATICS */
834 velec = _fjsp_mul_v2r8(qq21,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq21,rinv21),crf));
835 felec = _fjsp_mul_v2r8(qq21,_fjsp_msub_v2r8(rinv21,rinvsq21,krf2));
837 /* Update potential sum for this i atom from the interaction with this j atom. */
838 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
839 velecsum = _fjsp_add_v2r8(velecsum,velec);
843 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
845 /* Update vectorial force */
846 fix2 = _fjsp_madd_v2r8(dx21,fscal,fix2);
847 fiy2 = _fjsp_madd_v2r8(dy21,fscal,fiy2);
848 fiz2 = _fjsp_madd_v2r8(dz21,fscal,fiz2);
850 fjx1 = _fjsp_madd_v2r8(dx21,fscal,fjx1);
851 fjy1 = _fjsp_madd_v2r8(dy21,fscal,fjy1);
852 fjz1 = _fjsp_madd_v2r8(dz21,fscal,fjz1);
854 /**************************
855 * CALCULATE INTERACTIONS *
856 **************************/
858 /* REACTION-FIELD ELECTROSTATICS */
859 velec = _fjsp_mul_v2r8(qq22,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq22,rinv22),crf));
860 felec = _fjsp_mul_v2r8(qq22,_fjsp_msub_v2r8(rinv22,rinvsq22,krf2));
862 /* Update potential sum for this i atom from the interaction with this j atom. */
863 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
864 velecsum = _fjsp_add_v2r8(velecsum,velec);
868 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
870 /* Update vectorial force */
871 fix2 = _fjsp_madd_v2r8(dx22,fscal,fix2);
872 fiy2 = _fjsp_madd_v2r8(dy22,fscal,fiy2);
873 fiz2 = _fjsp_madd_v2r8(dz22,fscal,fiz2);
875 fjx2 = _fjsp_madd_v2r8(dx22,fscal,fjx2);
876 fjy2 = _fjsp_madd_v2r8(dy22,fscal,fjy2);
877 fjz2 = _fjsp_madd_v2r8(dz22,fscal,fjz2);
879 gmx_fjsp_decrement_3rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
881 /* Inner loop uses 350 flops */
884 /* End of innermost loop */
886 gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
887 f+i_coord_offset,fshift+i_shift_offset);
890 /* Update potential energies */
891 gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
892 gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
894 /* Increment number of inner iterations */
895 inneriter += j_index_end - j_index_start;
897 /* Outer loop uses 20 flops */
900 /* Increment number of outer iterations */
903 /* Update outer/inner flops */
905 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*350);
908 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwCSTab_GeomW3W3_F_sparc64_hpc_ace_double
909 * Electrostatics interaction: ReactionField
910 * VdW interaction: CubicSplineTable
911 * Geometry: Water3-Water3
912 * Calculate force/pot: Force
915 nb_kernel_ElecRF_VdwCSTab_GeomW3W3_F_sparc64_hpc_ace_double
916 (t_nblist * gmx_restrict nlist,
917 rvec * gmx_restrict xx,
918 rvec * gmx_restrict ff,
919 t_forcerec * gmx_restrict fr,
920 t_mdatoms * gmx_restrict mdatoms,
921 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
922 t_nrnb * gmx_restrict nrnb)
924 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
925 * just 0 for non-waters.
926 * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
927 * jnr indices corresponding to data put in the four positions in the SIMD register.
929 int i_shift_offset,i_coord_offset,outeriter,inneriter;
930 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
932 int j_coord_offsetA,j_coord_offsetB;
933 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
935 real *shiftvec,*fshift,*x,*f;
936 _fjsp_v2r8 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
938 _fjsp_v2r8 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
940 _fjsp_v2r8 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
942 _fjsp_v2r8 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
943 int vdwjidx0A,vdwjidx0B;
944 _fjsp_v2r8 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
945 int vdwjidx1A,vdwjidx1B;
946 _fjsp_v2r8 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
947 int vdwjidx2A,vdwjidx2B;
948 _fjsp_v2r8 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
949 _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
950 _fjsp_v2r8 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
951 _fjsp_v2r8 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
952 _fjsp_v2r8 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
953 _fjsp_v2r8 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
954 _fjsp_v2r8 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
955 _fjsp_v2r8 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
956 _fjsp_v2r8 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
957 _fjsp_v2r8 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
958 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
961 _fjsp_v2r8 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
964 _fjsp_v2r8 one_sixth = gmx_fjsp_set1_v2r8(1.0/6.0);
965 _fjsp_v2r8 one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
966 _fjsp_v2r8 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
969 _fjsp_v2r8 dummy_mask,cutoff_mask;
970 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
971 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
972 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
979 jindex = nlist->jindex;
981 shiftidx = nlist->shift;
983 shiftvec = fr->shift_vec[0];
984 fshift = fr->fshift[0];
985 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
986 charge = mdatoms->chargeA;
987 krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
988 krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
989 crf = gmx_fjsp_set1_v2r8(fr->ic->c_rf);
990 nvdwtype = fr->ntype;
992 vdwtype = mdatoms->typeA;
994 vftab = kernel_data->table_vdw->data;
995 vftabscale = gmx_fjsp_set1_v2r8(kernel_data->table_vdw->scale);
997 /* Setup water-specific parameters */
998 inr = nlist->iinr[0];
999 iq0 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
1000 iq1 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
1001 iq2 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
1002 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1004 jq0 = gmx_fjsp_set1_v2r8(charge[inr+0]);
1005 jq1 = gmx_fjsp_set1_v2r8(charge[inr+1]);
1006 jq2 = gmx_fjsp_set1_v2r8(charge[inr+2]);
1007 vdwjidx0A = 2*vdwtype[inr+0];
1008 qq00 = _fjsp_mul_v2r8(iq0,jq0);
1009 c6_00 = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A]);
1010 c12_00 = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A+1]);
1011 qq01 = _fjsp_mul_v2r8(iq0,jq1);
1012 qq02 = _fjsp_mul_v2r8(iq0,jq2);
1013 qq10 = _fjsp_mul_v2r8(iq1,jq0);
1014 qq11 = _fjsp_mul_v2r8(iq1,jq1);
1015 qq12 = _fjsp_mul_v2r8(iq1,jq2);
1016 qq20 = _fjsp_mul_v2r8(iq2,jq0);
1017 qq21 = _fjsp_mul_v2r8(iq2,jq1);
1018 qq22 = _fjsp_mul_v2r8(iq2,jq2);
1020 /* Avoid stupid compiler warnings */
1022 j_coord_offsetA = 0;
1023 j_coord_offsetB = 0;
1028 /* Start outer loop over neighborlists */
1029 for(iidx=0; iidx<nri; iidx++)
1031 /* Load shift vector for this list */
1032 i_shift_offset = DIM*shiftidx[iidx];
1034 /* Load limits for loop over neighbors */
1035 j_index_start = jindex[iidx];
1036 j_index_end = jindex[iidx+1];
1038 /* Get outer coordinate index */
1040 i_coord_offset = DIM*inr;
1042 /* Load i particle coords and add shift vector */
1043 gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
1044 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1046 fix0 = _fjsp_setzero_v2r8();
1047 fiy0 = _fjsp_setzero_v2r8();
1048 fiz0 = _fjsp_setzero_v2r8();
1049 fix1 = _fjsp_setzero_v2r8();
1050 fiy1 = _fjsp_setzero_v2r8();
1051 fiz1 = _fjsp_setzero_v2r8();
1052 fix2 = _fjsp_setzero_v2r8();
1053 fiy2 = _fjsp_setzero_v2r8();
1054 fiz2 = _fjsp_setzero_v2r8();
1056 /* Start inner kernel loop */
1057 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1060 /* Get j neighbor index, and coordinate index */
1062 jnrB = jjnr[jidx+1];
1063 j_coord_offsetA = DIM*jnrA;
1064 j_coord_offsetB = DIM*jnrB;
1066 /* load j atom coordinates */
1067 gmx_fjsp_load_3rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
1068 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1070 /* Calculate displacement vector */
1071 dx00 = _fjsp_sub_v2r8(ix0,jx0);
1072 dy00 = _fjsp_sub_v2r8(iy0,jy0);
1073 dz00 = _fjsp_sub_v2r8(iz0,jz0);
1074 dx01 = _fjsp_sub_v2r8(ix0,jx1);
1075 dy01 = _fjsp_sub_v2r8(iy0,jy1);
1076 dz01 = _fjsp_sub_v2r8(iz0,jz1);
1077 dx02 = _fjsp_sub_v2r8(ix0,jx2);
1078 dy02 = _fjsp_sub_v2r8(iy0,jy2);
1079 dz02 = _fjsp_sub_v2r8(iz0,jz2);
1080 dx10 = _fjsp_sub_v2r8(ix1,jx0);
1081 dy10 = _fjsp_sub_v2r8(iy1,jy0);
1082 dz10 = _fjsp_sub_v2r8(iz1,jz0);
1083 dx11 = _fjsp_sub_v2r8(ix1,jx1);
1084 dy11 = _fjsp_sub_v2r8(iy1,jy1);
1085 dz11 = _fjsp_sub_v2r8(iz1,jz1);
1086 dx12 = _fjsp_sub_v2r8(ix1,jx2);
1087 dy12 = _fjsp_sub_v2r8(iy1,jy2);
1088 dz12 = _fjsp_sub_v2r8(iz1,jz2);
1089 dx20 = _fjsp_sub_v2r8(ix2,jx0);
1090 dy20 = _fjsp_sub_v2r8(iy2,jy0);
1091 dz20 = _fjsp_sub_v2r8(iz2,jz0);
1092 dx21 = _fjsp_sub_v2r8(ix2,jx1);
1093 dy21 = _fjsp_sub_v2r8(iy2,jy1);
1094 dz21 = _fjsp_sub_v2r8(iz2,jz1);
1095 dx22 = _fjsp_sub_v2r8(ix2,jx2);
1096 dy22 = _fjsp_sub_v2r8(iy2,jy2);
1097 dz22 = _fjsp_sub_v2r8(iz2,jz2);
1099 /* Calculate squared distance and things based on it */
1100 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1101 rsq01 = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
1102 rsq02 = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
1103 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
1104 rsq11 = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
1105 rsq12 = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
1106 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
1107 rsq21 = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
1108 rsq22 = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
1110 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
1111 rinv01 = gmx_fjsp_invsqrt_v2r8(rsq01);
1112 rinv02 = gmx_fjsp_invsqrt_v2r8(rsq02);
1113 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
1114 rinv11 = gmx_fjsp_invsqrt_v2r8(rsq11);
1115 rinv12 = gmx_fjsp_invsqrt_v2r8(rsq12);
1116 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
1117 rinv21 = gmx_fjsp_invsqrt_v2r8(rsq21);
1118 rinv22 = gmx_fjsp_invsqrt_v2r8(rsq22);
1120 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
1121 rinvsq01 = _fjsp_mul_v2r8(rinv01,rinv01);
1122 rinvsq02 = _fjsp_mul_v2r8(rinv02,rinv02);
1123 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
1124 rinvsq11 = _fjsp_mul_v2r8(rinv11,rinv11);
1125 rinvsq12 = _fjsp_mul_v2r8(rinv12,rinv12);
1126 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
1127 rinvsq21 = _fjsp_mul_v2r8(rinv21,rinv21);
1128 rinvsq22 = _fjsp_mul_v2r8(rinv22,rinv22);
1130 fjx0 = _fjsp_setzero_v2r8();
1131 fjy0 = _fjsp_setzero_v2r8();
1132 fjz0 = _fjsp_setzero_v2r8();
1133 fjx1 = _fjsp_setzero_v2r8();
1134 fjy1 = _fjsp_setzero_v2r8();
1135 fjz1 = _fjsp_setzero_v2r8();
1136 fjx2 = _fjsp_setzero_v2r8();
1137 fjy2 = _fjsp_setzero_v2r8();
1138 fjz2 = _fjsp_setzero_v2r8();
1140 /**************************
1141 * CALCULATE INTERACTIONS *
1142 **************************/
1144 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
1146 /* Calculate table index by multiplying r with table scale and truncate to integer */
1147 rt = _fjsp_mul_v2r8(r00,vftabscale);
1148 itab_tmp = _fjsp_dtox_v2r8(rt);
1149 vfeps = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1150 twovfeps = _fjsp_add_v2r8(vfeps,vfeps);
1151 _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1156 /* REACTION-FIELD ELECTROSTATICS */
1157 felec = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
1159 /* CUBIC SPLINE TABLE DISPERSION */
1160 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1161 F = _fjsp_load_v2r8( vftab + vfconv.i[1] );
1162 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1163 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
1164 H = _fjsp_load_v2r8( vftab + vfconv.i[1] + 2 );
1165 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1166 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
1167 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
1168 fvdw6 = _fjsp_mul_v2r8(c6_00,FF);
1170 /* CUBIC SPLINE TABLE REPULSION */
1171 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
1172 F = _fjsp_load_v2r8( vftab + vfconv.i[1] + 4 );
1173 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1174 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
1175 H = _fjsp_load_v2r8( vftab + vfconv.i[1] + 6 );
1176 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1177 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
1178 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
1179 fvdw12 = _fjsp_mul_v2r8(c12_00,FF);
1180 fvdw = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
1182 fscal = _fjsp_add_v2r8(felec,fvdw);
1184 /* Update vectorial force */
1185 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
1186 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1187 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1189 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1190 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1191 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1193 /**************************
1194 * CALCULATE INTERACTIONS *
1195 **************************/
1197 /* REACTION-FIELD ELECTROSTATICS */
1198 felec = _fjsp_mul_v2r8(qq01,_fjsp_msub_v2r8(rinv01,rinvsq01,krf2));
1202 /* Update vectorial force */
1203 fix0 = _fjsp_madd_v2r8(dx01,fscal,fix0);
1204 fiy0 = _fjsp_madd_v2r8(dy01,fscal,fiy0);
1205 fiz0 = _fjsp_madd_v2r8(dz01,fscal,fiz0);
1207 fjx1 = _fjsp_madd_v2r8(dx01,fscal,fjx1);
1208 fjy1 = _fjsp_madd_v2r8(dy01,fscal,fjy1);
1209 fjz1 = _fjsp_madd_v2r8(dz01,fscal,fjz1);
1211 /**************************
1212 * CALCULATE INTERACTIONS *
1213 **************************/
1215 /* REACTION-FIELD ELECTROSTATICS */
1216 felec = _fjsp_mul_v2r8(qq02,_fjsp_msub_v2r8(rinv02,rinvsq02,krf2));
1220 /* Update vectorial force */
1221 fix0 = _fjsp_madd_v2r8(dx02,fscal,fix0);
1222 fiy0 = _fjsp_madd_v2r8(dy02,fscal,fiy0);
1223 fiz0 = _fjsp_madd_v2r8(dz02,fscal,fiz0);
1225 fjx2 = _fjsp_madd_v2r8(dx02,fscal,fjx2);
1226 fjy2 = _fjsp_madd_v2r8(dy02,fscal,fjy2);
1227 fjz2 = _fjsp_madd_v2r8(dz02,fscal,fjz2);
1229 /**************************
1230 * CALCULATE INTERACTIONS *
1231 **************************/
1233 /* REACTION-FIELD ELECTROSTATICS */
1234 felec = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
1238 /* Update vectorial force */
1239 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
1240 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
1241 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
1243 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
1244 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
1245 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
1247 /**************************
1248 * CALCULATE INTERACTIONS *
1249 **************************/
1251 /* REACTION-FIELD ELECTROSTATICS */
1252 felec = _fjsp_mul_v2r8(qq11,_fjsp_msub_v2r8(rinv11,rinvsq11,krf2));
1256 /* Update vectorial force */
1257 fix1 = _fjsp_madd_v2r8(dx11,fscal,fix1);
1258 fiy1 = _fjsp_madd_v2r8(dy11,fscal,fiy1);
1259 fiz1 = _fjsp_madd_v2r8(dz11,fscal,fiz1);
1261 fjx1 = _fjsp_madd_v2r8(dx11,fscal,fjx1);
1262 fjy1 = _fjsp_madd_v2r8(dy11,fscal,fjy1);
1263 fjz1 = _fjsp_madd_v2r8(dz11,fscal,fjz1);
1265 /**************************
1266 * CALCULATE INTERACTIONS *
1267 **************************/
1269 /* REACTION-FIELD ELECTROSTATICS */
1270 felec = _fjsp_mul_v2r8(qq12,_fjsp_msub_v2r8(rinv12,rinvsq12,krf2));
1274 /* Update vectorial force */
1275 fix1 = _fjsp_madd_v2r8(dx12,fscal,fix1);
1276 fiy1 = _fjsp_madd_v2r8(dy12,fscal,fiy1);
1277 fiz1 = _fjsp_madd_v2r8(dz12,fscal,fiz1);
1279 fjx2 = _fjsp_madd_v2r8(dx12,fscal,fjx2);
1280 fjy2 = _fjsp_madd_v2r8(dy12,fscal,fjy2);
1281 fjz2 = _fjsp_madd_v2r8(dz12,fscal,fjz2);
1283 /**************************
1284 * CALCULATE INTERACTIONS *
1285 **************************/
1287 /* REACTION-FIELD ELECTROSTATICS */
1288 felec = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
1292 /* Update vectorial force */
1293 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
1294 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1295 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1297 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1298 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1299 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1301 /**************************
1302 * CALCULATE INTERACTIONS *
1303 **************************/
1305 /* REACTION-FIELD ELECTROSTATICS */
1306 felec = _fjsp_mul_v2r8(qq21,_fjsp_msub_v2r8(rinv21,rinvsq21,krf2));
1310 /* Update vectorial force */
1311 fix2 = _fjsp_madd_v2r8(dx21,fscal,fix2);
1312 fiy2 = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1313 fiz2 = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1315 fjx1 = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1316 fjy1 = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1317 fjz1 = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1319 /**************************
1320 * CALCULATE INTERACTIONS *
1321 **************************/
1323 /* REACTION-FIELD ELECTROSTATICS */
1324 felec = _fjsp_mul_v2r8(qq22,_fjsp_msub_v2r8(rinv22,rinvsq22,krf2));
1328 /* Update vectorial force */
1329 fix2 = _fjsp_madd_v2r8(dx22,fscal,fix2);
1330 fiy2 = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1331 fiz2 = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1333 fjx2 = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1334 fjy2 = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1335 fjz2 = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1337 gmx_fjsp_decrement_3rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1339 /* Inner loop uses 297 flops */
1342 if(jidx<j_index_end)
1346 j_coord_offsetA = DIM*jnrA;
1348 /* load j atom coordinates */
1349 gmx_fjsp_load_3rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
1350 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1352 /* Calculate displacement vector */
1353 dx00 = _fjsp_sub_v2r8(ix0,jx0);
1354 dy00 = _fjsp_sub_v2r8(iy0,jy0);
1355 dz00 = _fjsp_sub_v2r8(iz0,jz0);
1356 dx01 = _fjsp_sub_v2r8(ix0,jx1);
1357 dy01 = _fjsp_sub_v2r8(iy0,jy1);
1358 dz01 = _fjsp_sub_v2r8(iz0,jz1);
1359 dx02 = _fjsp_sub_v2r8(ix0,jx2);
1360 dy02 = _fjsp_sub_v2r8(iy0,jy2);
1361 dz02 = _fjsp_sub_v2r8(iz0,jz2);
1362 dx10 = _fjsp_sub_v2r8(ix1,jx0);
1363 dy10 = _fjsp_sub_v2r8(iy1,jy0);
1364 dz10 = _fjsp_sub_v2r8(iz1,jz0);
1365 dx11 = _fjsp_sub_v2r8(ix1,jx1);
1366 dy11 = _fjsp_sub_v2r8(iy1,jy1);
1367 dz11 = _fjsp_sub_v2r8(iz1,jz1);
1368 dx12 = _fjsp_sub_v2r8(ix1,jx2);
1369 dy12 = _fjsp_sub_v2r8(iy1,jy2);
1370 dz12 = _fjsp_sub_v2r8(iz1,jz2);
1371 dx20 = _fjsp_sub_v2r8(ix2,jx0);
1372 dy20 = _fjsp_sub_v2r8(iy2,jy0);
1373 dz20 = _fjsp_sub_v2r8(iz2,jz0);
1374 dx21 = _fjsp_sub_v2r8(ix2,jx1);
1375 dy21 = _fjsp_sub_v2r8(iy2,jy1);
1376 dz21 = _fjsp_sub_v2r8(iz2,jz1);
1377 dx22 = _fjsp_sub_v2r8(ix2,jx2);
1378 dy22 = _fjsp_sub_v2r8(iy2,jy2);
1379 dz22 = _fjsp_sub_v2r8(iz2,jz2);
1381 /* Calculate squared distance and things based on it */
1382 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1383 rsq01 = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
1384 rsq02 = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
1385 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
1386 rsq11 = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
1387 rsq12 = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
1388 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
1389 rsq21 = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
1390 rsq22 = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
1392 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
1393 rinv01 = gmx_fjsp_invsqrt_v2r8(rsq01);
1394 rinv02 = gmx_fjsp_invsqrt_v2r8(rsq02);
1395 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
1396 rinv11 = gmx_fjsp_invsqrt_v2r8(rsq11);
1397 rinv12 = gmx_fjsp_invsqrt_v2r8(rsq12);
1398 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
1399 rinv21 = gmx_fjsp_invsqrt_v2r8(rsq21);
1400 rinv22 = gmx_fjsp_invsqrt_v2r8(rsq22);
1402 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
1403 rinvsq01 = _fjsp_mul_v2r8(rinv01,rinv01);
1404 rinvsq02 = _fjsp_mul_v2r8(rinv02,rinv02);
1405 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
1406 rinvsq11 = _fjsp_mul_v2r8(rinv11,rinv11);
1407 rinvsq12 = _fjsp_mul_v2r8(rinv12,rinv12);
1408 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
1409 rinvsq21 = _fjsp_mul_v2r8(rinv21,rinv21);
1410 rinvsq22 = _fjsp_mul_v2r8(rinv22,rinv22);
1412 fjx0 = _fjsp_setzero_v2r8();
1413 fjy0 = _fjsp_setzero_v2r8();
1414 fjz0 = _fjsp_setzero_v2r8();
1415 fjx1 = _fjsp_setzero_v2r8();
1416 fjy1 = _fjsp_setzero_v2r8();
1417 fjz1 = _fjsp_setzero_v2r8();
1418 fjx2 = _fjsp_setzero_v2r8();
1419 fjy2 = _fjsp_setzero_v2r8();
1420 fjz2 = _fjsp_setzero_v2r8();
1422 /**************************
1423 * CALCULATE INTERACTIONS *
1424 **************************/
1426 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
1428 /* Calculate table index by multiplying r with table scale and truncate to integer */
1429 rt = _fjsp_mul_v2r8(r00,vftabscale);
1430 itab_tmp = _fjsp_dtox_v2r8(rt);
1431 vfeps = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1432 twovfeps = _fjsp_add_v2r8(vfeps,vfeps);
1433 _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1438 /* REACTION-FIELD ELECTROSTATICS */
1439 felec = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
1441 /* CUBIC SPLINE TABLE DISPERSION */
1442 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1443 F = _fjsp_setzero_v2r8();
1444 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1445 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
1446 H = _fjsp_setzero_v2r8();
1447 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1448 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
1449 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
1450 fvdw6 = _fjsp_mul_v2r8(c6_00,FF);
1452 /* CUBIC SPLINE TABLE REPULSION */
1453 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
1454 F = _fjsp_setzero_v2r8();
1455 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1456 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
1457 H = _fjsp_setzero_v2r8();
1458 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1459 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
1460 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
1461 fvdw12 = _fjsp_mul_v2r8(c12_00,FF);
1462 fvdw = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
1464 fscal = _fjsp_add_v2r8(felec,fvdw);
1466 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1468 /* Update vectorial force */
1469 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
1470 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1471 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1473 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1474 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1475 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1477 /**************************
1478 * CALCULATE INTERACTIONS *
1479 **************************/
1481 /* REACTION-FIELD ELECTROSTATICS */
1482 felec = _fjsp_mul_v2r8(qq01,_fjsp_msub_v2r8(rinv01,rinvsq01,krf2));
1486 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1488 /* Update vectorial force */
1489 fix0 = _fjsp_madd_v2r8(dx01,fscal,fix0);
1490 fiy0 = _fjsp_madd_v2r8(dy01,fscal,fiy0);
1491 fiz0 = _fjsp_madd_v2r8(dz01,fscal,fiz0);
1493 fjx1 = _fjsp_madd_v2r8(dx01,fscal,fjx1);
1494 fjy1 = _fjsp_madd_v2r8(dy01,fscal,fjy1);
1495 fjz1 = _fjsp_madd_v2r8(dz01,fscal,fjz1);
1497 /**************************
1498 * CALCULATE INTERACTIONS *
1499 **************************/
1501 /* REACTION-FIELD ELECTROSTATICS */
1502 felec = _fjsp_mul_v2r8(qq02,_fjsp_msub_v2r8(rinv02,rinvsq02,krf2));
1506 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1508 /* Update vectorial force */
1509 fix0 = _fjsp_madd_v2r8(dx02,fscal,fix0);
1510 fiy0 = _fjsp_madd_v2r8(dy02,fscal,fiy0);
1511 fiz0 = _fjsp_madd_v2r8(dz02,fscal,fiz0);
1513 fjx2 = _fjsp_madd_v2r8(dx02,fscal,fjx2);
1514 fjy2 = _fjsp_madd_v2r8(dy02,fscal,fjy2);
1515 fjz2 = _fjsp_madd_v2r8(dz02,fscal,fjz2);
1517 /**************************
1518 * CALCULATE INTERACTIONS *
1519 **************************/
1521 /* REACTION-FIELD ELECTROSTATICS */
1522 felec = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
1526 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1528 /* Update vectorial force */
1529 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
1530 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
1531 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
1533 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
1534 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
1535 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
1537 /**************************
1538 * CALCULATE INTERACTIONS *
1539 **************************/
1541 /* REACTION-FIELD ELECTROSTATICS */
1542 felec = _fjsp_mul_v2r8(qq11,_fjsp_msub_v2r8(rinv11,rinvsq11,krf2));
1546 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1548 /* Update vectorial force */
1549 fix1 = _fjsp_madd_v2r8(dx11,fscal,fix1);
1550 fiy1 = _fjsp_madd_v2r8(dy11,fscal,fiy1);
1551 fiz1 = _fjsp_madd_v2r8(dz11,fscal,fiz1);
1553 fjx1 = _fjsp_madd_v2r8(dx11,fscal,fjx1);
1554 fjy1 = _fjsp_madd_v2r8(dy11,fscal,fjy1);
1555 fjz1 = _fjsp_madd_v2r8(dz11,fscal,fjz1);
1557 /**************************
1558 * CALCULATE INTERACTIONS *
1559 **************************/
1561 /* REACTION-FIELD ELECTROSTATICS */
1562 felec = _fjsp_mul_v2r8(qq12,_fjsp_msub_v2r8(rinv12,rinvsq12,krf2));
1566 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1568 /* Update vectorial force */
1569 fix1 = _fjsp_madd_v2r8(dx12,fscal,fix1);
1570 fiy1 = _fjsp_madd_v2r8(dy12,fscal,fiy1);
1571 fiz1 = _fjsp_madd_v2r8(dz12,fscal,fiz1);
1573 fjx2 = _fjsp_madd_v2r8(dx12,fscal,fjx2);
1574 fjy2 = _fjsp_madd_v2r8(dy12,fscal,fjy2);
1575 fjz2 = _fjsp_madd_v2r8(dz12,fscal,fjz2);
1577 /**************************
1578 * CALCULATE INTERACTIONS *
1579 **************************/
1581 /* REACTION-FIELD ELECTROSTATICS */
1582 felec = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
1586 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1588 /* Update vectorial force */
1589 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
1590 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1591 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1593 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1594 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1595 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1597 /**************************
1598 * CALCULATE INTERACTIONS *
1599 **************************/
1601 /* REACTION-FIELD ELECTROSTATICS */
1602 felec = _fjsp_mul_v2r8(qq21,_fjsp_msub_v2r8(rinv21,rinvsq21,krf2));
1606 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1608 /* Update vectorial force */
1609 fix2 = _fjsp_madd_v2r8(dx21,fscal,fix2);
1610 fiy2 = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1611 fiz2 = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1613 fjx1 = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1614 fjy1 = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1615 fjz1 = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1617 /**************************
1618 * CALCULATE INTERACTIONS *
1619 **************************/
1621 /* REACTION-FIELD ELECTROSTATICS */
1622 felec = _fjsp_mul_v2r8(qq22,_fjsp_msub_v2r8(rinv22,rinvsq22,krf2));
1626 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1628 /* Update vectorial force */
1629 fix2 = _fjsp_madd_v2r8(dx22,fscal,fix2);
1630 fiy2 = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1631 fiz2 = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1633 fjx2 = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1634 fjy2 = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1635 fjz2 = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1637 gmx_fjsp_decrement_3rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1639 /* Inner loop uses 297 flops */
1642 /* End of innermost loop */
1644 gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1645 f+i_coord_offset,fshift+i_shift_offset);
1647 /* Increment number of inner iterations */
1648 inneriter += j_index_end - j_index_start;
1650 /* Outer loop uses 18 flops */
1653 /* Increment number of outer iterations */
1656 /* Update outer/inner flops */
1658 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*297);