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36 * Note: this file was generated by the GROMACS sparc64_hpc_ace_double kernel generator.
42 #include "../nb_kernel.h"
43 #include "types/simple.h"
44 #include "gromacs/math/vec.h"
47 #include "kernelutil_sparc64_hpc_ace_double.h"
50 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwCSTab_GeomW3W3_VF_sparc64_hpc_ace_double
51 * Electrostatics interaction: ReactionField
52 * VdW interaction: CubicSplineTable
53 * Geometry: Water3-Water3
54 * Calculate force/pot: PotentialAndForce
57 nb_kernel_ElecRF_VdwCSTab_GeomW3W3_VF_sparc64_hpc_ace_double
58 (t_nblist * gmx_restrict nlist,
59 rvec * gmx_restrict xx,
60 rvec * gmx_restrict ff,
61 t_forcerec * gmx_restrict fr,
62 t_mdatoms * gmx_restrict mdatoms,
63 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
64 t_nrnb * gmx_restrict nrnb)
66 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
67 * just 0 for non-waters.
68 * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
69 * jnr indices corresponding to data put in the four positions in the SIMD register.
71 int i_shift_offset,i_coord_offset,outeriter,inneriter;
72 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
74 int j_coord_offsetA,j_coord_offsetB;
75 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
77 real *shiftvec,*fshift,*x,*f;
78 _fjsp_v2r8 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
80 _fjsp_v2r8 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
82 _fjsp_v2r8 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
84 _fjsp_v2r8 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
85 int vdwjidx0A,vdwjidx0B;
86 _fjsp_v2r8 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
87 int vdwjidx1A,vdwjidx1B;
88 _fjsp_v2r8 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
89 int vdwjidx2A,vdwjidx2B;
90 _fjsp_v2r8 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
91 _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
92 _fjsp_v2r8 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
93 _fjsp_v2r8 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
94 _fjsp_v2r8 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
95 _fjsp_v2r8 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
96 _fjsp_v2r8 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
97 _fjsp_v2r8 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
98 _fjsp_v2r8 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
99 _fjsp_v2r8 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
100 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
103 _fjsp_v2r8 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
106 _fjsp_v2r8 one_sixth = gmx_fjsp_set1_v2r8(1.0/6.0);
107 _fjsp_v2r8 one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
108 _fjsp_v2r8 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
111 _fjsp_v2r8 dummy_mask,cutoff_mask;
112 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
113 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
114 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
121 jindex = nlist->jindex;
123 shiftidx = nlist->shift;
125 shiftvec = fr->shift_vec[0];
126 fshift = fr->fshift[0];
127 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
128 charge = mdatoms->chargeA;
129 krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
130 krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
131 crf = gmx_fjsp_set1_v2r8(fr->ic->c_rf);
132 nvdwtype = fr->ntype;
134 vdwtype = mdatoms->typeA;
136 vftab = kernel_data->table_vdw->data;
137 vftabscale = gmx_fjsp_set1_v2r8(kernel_data->table_vdw->scale);
139 /* Setup water-specific parameters */
140 inr = nlist->iinr[0];
141 iq0 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
142 iq1 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
143 iq2 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
144 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
146 jq0 = gmx_fjsp_set1_v2r8(charge[inr+0]);
147 jq1 = gmx_fjsp_set1_v2r8(charge[inr+1]);
148 jq2 = gmx_fjsp_set1_v2r8(charge[inr+2]);
149 vdwjidx0A = 2*vdwtype[inr+0];
150 qq00 = _fjsp_mul_v2r8(iq0,jq0);
151 c6_00 = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A]);
152 c12_00 = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A+1]);
153 qq01 = _fjsp_mul_v2r8(iq0,jq1);
154 qq02 = _fjsp_mul_v2r8(iq0,jq2);
155 qq10 = _fjsp_mul_v2r8(iq1,jq0);
156 qq11 = _fjsp_mul_v2r8(iq1,jq1);
157 qq12 = _fjsp_mul_v2r8(iq1,jq2);
158 qq20 = _fjsp_mul_v2r8(iq2,jq0);
159 qq21 = _fjsp_mul_v2r8(iq2,jq1);
160 qq22 = _fjsp_mul_v2r8(iq2,jq2);
162 /* Avoid stupid compiler warnings */
170 /* Start outer loop over neighborlists */
171 for(iidx=0; iidx<nri; iidx++)
173 /* Load shift vector for this list */
174 i_shift_offset = DIM*shiftidx[iidx];
176 /* Load limits for loop over neighbors */
177 j_index_start = jindex[iidx];
178 j_index_end = jindex[iidx+1];
180 /* Get outer coordinate index */
182 i_coord_offset = DIM*inr;
184 /* Load i particle coords and add shift vector */
185 gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
186 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
188 fix0 = _fjsp_setzero_v2r8();
189 fiy0 = _fjsp_setzero_v2r8();
190 fiz0 = _fjsp_setzero_v2r8();
191 fix1 = _fjsp_setzero_v2r8();
192 fiy1 = _fjsp_setzero_v2r8();
193 fiz1 = _fjsp_setzero_v2r8();
194 fix2 = _fjsp_setzero_v2r8();
195 fiy2 = _fjsp_setzero_v2r8();
196 fiz2 = _fjsp_setzero_v2r8();
198 /* Reset potential sums */
199 velecsum = _fjsp_setzero_v2r8();
200 vvdwsum = _fjsp_setzero_v2r8();
202 /* Start inner kernel loop */
203 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
206 /* Get j neighbor index, and coordinate index */
209 j_coord_offsetA = DIM*jnrA;
210 j_coord_offsetB = DIM*jnrB;
212 /* load j atom coordinates */
213 gmx_fjsp_load_3rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
214 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
216 /* Calculate displacement vector */
217 dx00 = _fjsp_sub_v2r8(ix0,jx0);
218 dy00 = _fjsp_sub_v2r8(iy0,jy0);
219 dz00 = _fjsp_sub_v2r8(iz0,jz0);
220 dx01 = _fjsp_sub_v2r8(ix0,jx1);
221 dy01 = _fjsp_sub_v2r8(iy0,jy1);
222 dz01 = _fjsp_sub_v2r8(iz0,jz1);
223 dx02 = _fjsp_sub_v2r8(ix0,jx2);
224 dy02 = _fjsp_sub_v2r8(iy0,jy2);
225 dz02 = _fjsp_sub_v2r8(iz0,jz2);
226 dx10 = _fjsp_sub_v2r8(ix1,jx0);
227 dy10 = _fjsp_sub_v2r8(iy1,jy0);
228 dz10 = _fjsp_sub_v2r8(iz1,jz0);
229 dx11 = _fjsp_sub_v2r8(ix1,jx1);
230 dy11 = _fjsp_sub_v2r8(iy1,jy1);
231 dz11 = _fjsp_sub_v2r8(iz1,jz1);
232 dx12 = _fjsp_sub_v2r8(ix1,jx2);
233 dy12 = _fjsp_sub_v2r8(iy1,jy2);
234 dz12 = _fjsp_sub_v2r8(iz1,jz2);
235 dx20 = _fjsp_sub_v2r8(ix2,jx0);
236 dy20 = _fjsp_sub_v2r8(iy2,jy0);
237 dz20 = _fjsp_sub_v2r8(iz2,jz0);
238 dx21 = _fjsp_sub_v2r8(ix2,jx1);
239 dy21 = _fjsp_sub_v2r8(iy2,jy1);
240 dz21 = _fjsp_sub_v2r8(iz2,jz1);
241 dx22 = _fjsp_sub_v2r8(ix2,jx2);
242 dy22 = _fjsp_sub_v2r8(iy2,jy2);
243 dz22 = _fjsp_sub_v2r8(iz2,jz2);
245 /* Calculate squared distance and things based on it */
246 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
247 rsq01 = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
248 rsq02 = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
249 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
250 rsq11 = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
251 rsq12 = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
252 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
253 rsq21 = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
254 rsq22 = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
256 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
257 rinv01 = gmx_fjsp_invsqrt_v2r8(rsq01);
258 rinv02 = gmx_fjsp_invsqrt_v2r8(rsq02);
259 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
260 rinv11 = gmx_fjsp_invsqrt_v2r8(rsq11);
261 rinv12 = gmx_fjsp_invsqrt_v2r8(rsq12);
262 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
263 rinv21 = gmx_fjsp_invsqrt_v2r8(rsq21);
264 rinv22 = gmx_fjsp_invsqrt_v2r8(rsq22);
266 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
267 rinvsq01 = _fjsp_mul_v2r8(rinv01,rinv01);
268 rinvsq02 = _fjsp_mul_v2r8(rinv02,rinv02);
269 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
270 rinvsq11 = _fjsp_mul_v2r8(rinv11,rinv11);
271 rinvsq12 = _fjsp_mul_v2r8(rinv12,rinv12);
272 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
273 rinvsq21 = _fjsp_mul_v2r8(rinv21,rinv21);
274 rinvsq22 = _fjsp_mul_v2r8(rinv22,rinv22);
276 fjx0 = _fjsp_setzero_v2r8();
277 fjy0 = _fjsp_setzero_v2r8();
278 fjz0 = _fjsp_setzero_v2r8();
279 fjx1 = _fjsp_setzero_v2r8();
280 fjy1 = _fjsp_setzero_v2r8();
281 fjz1 = _fjsp_setzero_v2r8();
282 fjx2 = _fjsp_setzero_v2r8();
283 fjy2 = _fjsp_setzero_v2r8();
284 fjz2 = _fjsp_setzero_v2r8();
286 /**************************
287 * CALCULATE INTERACTIONS *
288 **************************/
290 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
292 /* Calculate table index by multiplying r with table scale and truncate to integer */
293 rt = _fjsp_mul_v2r8(r00,vftabscale);
294 itab_tmp = _fjsp_dtox_v2r8(rt);
295 vfeps = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
296 twovfeps = _fjsp_add_v2r8(vfeps,vfeps);
297 _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
302 /* REACTION-FIELD ELECTROSTATICS */
303 velec = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq00,rinv00),crf));
304 felec = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
306 /* CUBIC SPLINE TABLE DISPERSION */
307 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
308 F = _fjsp_load_v2r8( vftab + vfconv.i[1] );
309 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
310 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
311 H = _fjsp_load_v2r8( vftab + vfconv.i[1] + 2 );
312 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
313 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
314 VV = _fjsp_madd_v2r8(vfeps,Fp,Y);
315 vvdw6 = _fjsp_mul_v2r8(c6_00,VV);
316 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
317 fvdw6 = _fjsp_mul_v2r8(c6_00,FF);
319 /* CUBIC SPLINE TABLE REPULSION */
320 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
321 F = _fjsp_load_v2r8( vftab + vfconv.i[1] + 4 );
322 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
323 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
324 H = _fjsp_load_v2r8( vftab + vfconv.i[1] + 6 );
325 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
326 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
327 VV = _fjsp_madd_v2r8(vfeps,Fp,Y);
328 vvdw12 = _fjsp_mul_v2r8(c12_00,VV);
329 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
330 fvdw12 = _fjsp_mul_v2r8(c12_00,FF);
331 vvdw = _fjsp_add_v2r8(vvdw12,vvdw6);
332 fvdw = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
334 /* Update potential sum for this i atom from the interaction with this j atom. */
335 velecsum = _fjsp_add_v2r8(velecsum,velec);
336 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
338 fscal = _fjsp_add_v2r8(felec,fvdw);
340 /* Update vectorial force */
341 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
342 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
343 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
345 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
346 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
347 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
349 /**************************
350 * CALCULATE INTERACTIONS *
351 **************************/
353 /* REACTION-FIELD ELECTROSTATICS */
354 velec = _fjsp_mul_v2r8(qq01,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq01,rinv01),crf));
355 felec = _fjsp_mul_v2r8(qq01,_fjsp_msub_v2r8(rinv01,rinvsq01,krf2));
357 /* Update potential sum for this i atom from the interaction with this j atom. */
358 velecsum = _fjsp_add_v2r8(velecsum,velec);
362 /* Update vectorial force */
363 fix0 = _fjsp_madd_v2r8(dx01,fscal,fix0);
364 fiy0 = _fjsp_madd_v2r8(dy01,fscal,fiy0);
365 fiz0 = _fjsp_madd_v2r8(dz01,fscal,fiz0);
367 fjx1 = _fjsp_madd_v2r8(dx01,fscal,fjx1);
368 fjy1 = _fjsp_madd_v2r8(dy01,fscal,fjy1);
369 fjz1 = _fjsp_madd_v2r8(dz01,fscal,fjz1);
371 /**************************
372 * CALCULATE INTERACTIONS *
373 **************************/
375 /* REACTION-FIELD ELECTROSTATICS */
376 velec = _fjsp_mul_v2r8(qq02,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq02,rinv02),crf));
377 felec = _fjsp_mul_v2r8(qq02,_fjsp_msub_v2r8(rinv02,rinvsq02,krf2));
379 /* Update potential sum for this i atom from the interaction with this j atom. */
380 velecsum = _fjsp_add_v2r8(velecsum,velec);
384 /* Update vectorial force */
385 fix0 = _fjsp_madd_v2r8(dx02,fscal,fix0);
386 fiy0 = _fjsp_madd_v2r8(dy02,fscal,fiy0);
387 fiz0 = _fjsp_madd_v2r8(dz02,fscal,fiz0);
389 fjx2 = _fjsp_madd_v2r8(dx02,fscal,fjx2);
390 fjy2 = _fjsp_madd_v2r8(dy02,fscal,fjy2);
391 fjz2 = _fjsp_madd_v2r8(dz02,fscal,fjz2);
393 /**************************
394 * CALCULATE INTERACTIONS *
395 **************************/
397 /* REACTION-FIELD ELECTROSTATICS */
398 velec = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq10,rinv10),crf));
399 felec = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
401 /* Update potential sum for this i atom from the interaction with this j atom. */
402 velecsum = _fjsp_add_v2r8(velecsum,velec);
406 /* Update vectorial force */
407 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
408 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
409 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
411 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
412 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
413 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
415 /**************************
416 * CALCULATE INTERACTIONS *
417 **************************/
419 /* REACTION-FIELD ELECTROSTATICS */
420 velec = _fjsp_mul_v2r8(qq11,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq11,rinv11),crf));
421 felec = _fjsp_mul_v2r8(qq11,_fjsp_msub_v2r8(rinv11,rinvsq11,krf2));
423 /* Update potential sum for this i atom from the interaction with this j atom. */
424 velecsum = _fjsp_add_v2r8(velecsum,velec);
428 /* Update vectorial force */
429 fix1 = _fjsp_madd_v2r8(dx11,fscal,fix1);
430 fiy1 = _fjsp_madd_v2r8(dy11,fscal,fiy1);
431 fiz1 = _fjsp_madd_v2r8(dz11,fscal,fiz1);
433 fjx1 = _fjsp_madd_v2r8(dx11,fscal,fjx1);
434 fjy1 = _fjsp_madd_v2r8(dy11,fscal,fjy1);
435 fjz1 = _fjsp_madd_v2r8(dz11,fscal,fjz1);
437 /**************************
438 * CALCULATE INTERACTIONS *
439 **************************/
441 /* REACTION-FIELD ELECTROSTATICS */
442 velec = _fjsp_mul_v2r8(qq12,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq12,rinv12),crf));
443 felec = _fjsp_mul_v2r8(qq12,_fjsp_msub_v2r8(rinv12,rinvsq12,krf2));
445 /* Update potential sum for this i atom from the interaction with this j atom. */
446 velecsum = _fjsp_add_v2r8(velecsum,velec);
450 /* Update vectorial force */
451 fix1 = _fjsp_madd_v2r8(dx12,fscal,fix1);
452 fiy1 = _fjsp_madd_v2r8(dy12,fscal,fiy1);
453 fiz1 = _fjsp_madd_v2r8(dz12,fscal,fiz1);
455 fjx2 = _fjsp_madd_v2r8(dx12,fscal,fjx2);
456 fjy2 = _fjsp_madd_v2r8(dy12,fscal,fjy2);
457 fjz2 = _fjsp_madd_v2r8(dz12,fscal,fjz2);
459 /**************************
460 * CALCULATE INTERACTIONS *
461 **************************/
463 /* REACTION-FIELD ELECTROSTATICS */
464 velec = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq20,rinv20),crf));
465 felec = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
467 /* Update potential sum for this i atom from the interaction with this j atom. */
468 velecsum = _fjsp_add_v2r8(velecsum,velec);
472 /* Update vectorial force */
473 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
474 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
475 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
477 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
478 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
479 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
481 /**************************
482 * CALCULATE INTERACTIONS *
483 **************************/
485 /* REACTION-FIELD ELECTROSTATICS */
486 velec = _fjsp_mul_v2r8(qq21,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq21,rinv21),crf));
487 felec = _fjsp_mul_v2r8(qq21,_fjsp_msub_v2r8(rinv21,rinvsq21,krf2));
489 /* Update potential sum for this i atom from the interaction with this j atom. */
490 velecsum = _fjsp_add_v2r8(velecsum,velec);
494 /* Update vectorial force */
495 fix2 = _fjsp_madd_v2r8(dx21,fscal,fix2);
496 fiy2 = _fjsp_madd_v2r8(dy21,fscal,fiy2);
497 fiz2 = _fjsp_madd_v2r8(dz21,fscal,fiz2);
499 fjx1 = _fjsp_madd_v2r8(dx21,fscal,fjx1);
500 fjy1 = _fjsp_madd_v2r8(dy21,fscal,fjy1);
501 fjz1 = _fjsp_madd_v2r8(dz21,fscal,fjz1);
503 /**************************
504 * CALCULATE INTERACTIONS *
505 **************************/
507 /* REACTION-FIELD ELECTROSTATICS */
508 velec = _fjsp_mul_v2r8(qq22,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq22,rinv22),crf));
509 felec = _fjsp_mul_v2r8(qq22,_fjsp_msub_v2r8(rinv22,rinvsq22,krf2));
511 /* Update potential sum for this i atom from the interaction with this j atom. */
512 velecsum = _fjsp_add_v2r8(velecsum,velec);
516 /* Update vectorial force */
517 fix2 = _fjsp_madd_v2r8(dx22,fscal,fix2);
518 fiy2 = _fjsp_madd_v2r8(dy22,fscal,fiy2);
519 fiz2 = _fjsp_madd_v2r8(dz22,fscal,fiz2);
521 fjx2 = _fjsp_madd_v2r8(dx22,fscal,fjx2);
522 fjy2 = _fjsp_madd_v2r8(dy22,fscal,fjy2);
523 fjz2 = _fjsp_madd_v2r8(dz22,fscal,fjz2);
525 gmx_fjsp_decrement_3rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
527 /* Inner loop uses 350 flops */
534 j_coord_offsetA = DIM*jnrA;
536 /* load j atom coordinates */
537 gmx_fjsp_load_3rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
538 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
540 /* Calculate displacement vector */
541 dx00 = _fjsp_sub_v2r8(ix0,jx0);
542 dy00 = _fjsp_sub_v2r8(iy0,jy0);
543 dz00 = _fjsp_sub_v2r8(iz0,jz0);
544 dx01 = _fjsp_sub_v2r8(ix0,jx1);
545 dy01 = _fjsp_sub_v2r8(iy0,jy1);
546 dz01 = _fjsp_sub_v2r8(iz0,jz1);
547 dx02 = _fjsp_sub_v2r8(ix0,jx2);
548 dy02 = _fjsp_sub_v2r8(iy0,jy2);
549 dz02 = _fjsp_sub_v2r8(iz0,jz2);
550 dx10 = _fjsp_sub_v2r8(ix1,jx0);
551 dy10 = _fjsp_sub_v2r8(iy1,jy0);
552 dz10 = _fjsp_sub_v2r8(iz1,jz0);
553 dx11 = _fjsp_sub_v2r8(ix1,jx1);
554 dy11 = _fjsp_sub_v2r8(iy1,jy1);
555 dz11 = _fjsp_sub_v2r8(iz1,jz1);
556 dx12 = _fjsp_sub_v2r8(ix1,jx2);
557 dy12 = _fjsp_sub_v2r8(iy1,jy2);
558 dz12 = _fjsp_sub_v2r8(iz1,jz2);
559 dx20 = _fjsp_sub_v2r8(ix2,jx0);
560 dy20 = _fjsp_sub_v2r8(iy2,jy0);
561 dz20 = _fjsp_sub_v2r8(iz2,jz0);
562 dx21 = _fjsp_sub_v2r8(ix2,jx1);
563 dy21 = _fjsp_sub_v2r8(iy2,jy1);
564 dz21 = _fjsp_sub_v2r8(iz2,jz1);
565 dx22 = _fjsp_sub_v2r8(ix2,jx2);
566 dy22 = _fjsp_sub_v2r8(iy2,jy2);
567 dz22 = _fjsp_sub_v2r8(iz2,jz2);
569 /* Calculate squared distance and things based on it */
570 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
571 rsq01 = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
572 rsq02 = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
573 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
574 rsq11 = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
575 rsq12 = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
576 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
577 rsq21 = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
578 rsq22 = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
580 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
581 rinv01 = gmx_fjsp_invsqrt_v2r8(rsq01);
582 rinv02 = gmx_fjsp_invsqrt_v2r8(rsq02);
583 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
584 rinv11 = gmx_fjsp_invsqrt_v2r8(rsq11);
585 rinv12 = gmx_fjsp_invsqrt_v2r8(rsq12);
586 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
587 rinv21 = gmx_fjsp_invsqrt_v2r8(rsq21);
588 rinv22 = gmx_fjsp_invsqrt_v2r8(rsq22);
590 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
591 rinvsq01 = _fjsp_mul_v2r8(rinv01,rinv01);
592 rinvsq02 = _fjsp_mul_v2r8(rinv02,rinv02);
593 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
594 rinvsq11 = _fjsp_mul_v2r8(rinv11,rinv11);
595 rinvsq12 = _fjsp_mul_v2r8(rinv12,rinv12);
596 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
597 rinvsq21 = _fjsp_mul_v2r8(rinv21,rinv21);
598 rinvsq22 = _fjsp_mul_v2r8(rinv22,rinv22);
600 fjx0 = _fjsp_setzero_v2r8();
601 fjy0 = _fjsp_setzero_v2r8();
602 fjz0 = _fjsp_setzero_v2r8();
603 fjx1 = _fjsp_setzero_v2r8();
604 fjy1 = _fjsp_setzero_v2r8();
605 fjz1 = _fjsp_setzero_v2r8();
606 fjx2 = _fjsp_setzero_v2r8();
607 fjy2 = _fjsp_setzero_v2r8();
608 fjz2 = _fjsp_setzero_v2r8();
610 /**************************
611 * CALCULATE INTERACTIONS *
612 **************************/
614 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
616 /* Calculate table index by multiplying r with table scale and truncate to integer */
617 rt = _fjsp_mul_v2r8(r00,vftabscale);
618 itab_tmp = _fjsp_dtox_v2r8(rt);
619 vfeps = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
620 twovfeps = _fjsp_add_v2r8(vfeps,vfeps);
621 _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
626 /* REACTION-FIELD ELECTROSTATICS */
627 velec = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq00,rinv00),crf));
628 felec = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
630 /* CUBIC SPLINE TABLE DISPERSION */
631 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
632 F = _fjsp_setzero_v2r8();
633 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
634 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
635 H = _fjsp_setzero_v2r8();
636 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
637 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
638 VV = _fjsp_madd_v2r8(vfeps,Fp,Y);
639 vvdw6 = _fjsp_mul_v2r8(c6_00,VV);
640 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
641 fvdw6 = _fjsp_mul_v2r8(c6_00,FF);
643 /* CUBIC SPLINE TABLE REPULSION */
644 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
645 F = _fjsp_setzero_v2r8();
646 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
647 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
648 H = _fjsp_setzero_v2r8();
649 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
650 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
651 VV = _fjsp_madd_v2r8(vfeps,Fp,Y);
652 vvdw12 = _fjsp_mul_v2r8(c12_00,VV);
653 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
654 fvdw12 = _fjsp_mul_v2r8(c12_00,FF);
655 vvdw = _fjsp_add_v2r8(vvdw12,vvdw6);
656 fvdw = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
658 /* Update potential sum for this i atom from the interaction with this j atom. */
659 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
660 velecsum = _fjsp_add_v2r8(velecsum,velec);
661 vvdw = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
662 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
664 fscal = _fjsp_add_v2r8(felec,fvdw);
666 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
668 /* Update vectorial force */
669 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
670 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
671 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
673 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
674 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
675 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
677 /**************************
678 * CALCULATE INTERACTIONS *
679 **************************/
681 /* REACTION-FIELD ELECTROSTATICS */
682 velec = _fjsp_mul_v2r8(qq01,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq01,rinv01),crf));
683 felec = _fjsp_mul_v2r8(qq01,_fjsp_msub_v2r8(rinv01,rinvsq01,krf2));
685 /* Update potential sum for this i atom from the interaction with this j atom. */
686 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
687 velecsum = _fjsp_add_v2r8(velecsum,velec);
691 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
693 /* Update vectorial force */
694 fix0 = _fjsp_madd_v2r8(dx01,fscal,fix0);
695 fiy0 = _fjsp_madd_v2r8(dy01,fscal,fiy0);
696 fiz0 = _fjsp_madd_v2r8(dz01,fscal,fiz0);
698 fjx1 = _fjsp_madd_v2r8(dx01,fscal,fjx1);
699 fjy1 = _fjsp_madd_v2r8(dy01,fscal,fjy1);
700 fjz1 = _fjsp_madd_v2r8(dz01,fscal,fjz1);
702 /**************************
703 * CALCULATE INTERACTIONS *
704 **************************/
706 /* REACTION-FIELD ELECTROSTATICS */
707 velec = _fjsp_mul_v2r8(qq02,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq02,rinv02),crf));
708 felec = _fjsp_mul_v2r8(qq02,_fjsp_msub_v2r8(rinv02,rinvsq02,krf2));
710 /* Update potential sum for this i atom from the interaction with this j atom. */
711 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
712 velecsum = _fjsp_add_v2r8(velecsum,velec);
716 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
718 /* Update vectorial force */
719 fix0 = _fjsp_madd_v2r8(dx02,fscal,fix0);
720 fiy0 = _fjsp_madd_v2r8(dy02,fscal,fiy0);
721 fiz0 = _fjsp_madd_v2r8(dz02,fscal,fiz0);
723 fjx2 = _fjsp_madd_v2r8(dx02,fscal,fjx2);
724 fjy2 = _fjsp_madd_v2r8(dy02,fscal,fjy2);
725 fjz2 = _fjsp_madd_v2r8(dz02,fscal,fjz2);
727 /**************************
728 * CALCULATE INTERACTIONS *
729 **************************/
731 /* REACTION-FIELD ELECTROSTATICS */
732 velec = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq10,rinv10),crf));
733 felec = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
735 /* Update potential sum for this i atom from the interaction with this j atom. */
736 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
737 velecsum = _fjsp_add_v2r8(velecsum,velec);
741 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
743 /* Update vectorial force */
744 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
745 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
746 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
748 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
749 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
750 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
752 /**************************
753 * CALCULATE INTERACTIONS *
754 **************************/
756 /* REACTION-FIELD ELECTROSTATICS */
757 velec = _fjsp_mul_v2r8(qq11,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq11,rinv11),crf));
758 felec = _fjsp_mul_v2r8(qq11,_fjsp_msub_v2r8(rinv11,rinvsq11,krf2));
760 /* Update potential sum for this i atom from the interaction with this j atom. */
761 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
762 velecsum = _fjsp_add_v2r8(velecsum,velec);
766 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
768 /* Update vectorial force */
769 fix1 = _fjsp_madd_v2r8(dx11,fscal,fix1);
770 fiy1 = _fjsp_madd_v2r8(dy11,fscal,fiy1);
771 fiz1 = _fjsp_madd_v2r8(dz11,fscal,fiz1);
773 fjx1 = _fjsp_madd_v2r8(dx11,fscal,fjx1);
774 fjy1 = _fjsp_madd_v2r8(dy11,fscal,fjy1);
775 fjz1 = _fjsp_madd_v2r8(dz11,fscal,fjz1);
777 /**************************
778 * CALCULATE INTERACTIONS *
779 **************************/
781 /* REACTION-FIELD ELECTROSTATICS */
782 velec = _fjsp_mul_v2r8(qq12,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq12,rinv12),crf));
783 felec = _fjsp_mul_v2r8(qq12,_fjsp_msub_v2r8(rinv12,rinvsq12,krf2));
785 /* Update potential sum for this i atom from the interaction with this j atom. */
786 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
787 velecsum = _fjsp_add_v2r8(velecsum,velec);
791 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
793 /* Update vectorial force */
794 fix1 = _fjsp_madd_v2r8(dx12,fscal,fix1);
795 fiy1 = _fjsp_madd_v2r8(dy12,fscal,fiy1);
796 fiz1 = _fjsp_madd_v2r8(dz12,fscal,fiz1);
798 fjx2 = _fjsp_madd_v2r8(dx12,fscal,fjx2);
799 fjy2 = _fjsp_madd_v2r8(dy12,fscal,fjy2);
800 fjz2 = _fjsp_madd_v2r8(dz12,fscal,fjz2);
802 /**************************
803 * CALCULATE INTERACTIONS *
804 **************************/
806 /* REACTION-FIELD ELECTROSTATICS */
807 velec = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq20,rinv20),crf));
808 felec = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
810 /* Update potential sum for this i atom from the interaction with this j atom. */
811 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
812 velecsum = _fjsp_add_v2r8(velecsum,velec);
816 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
818 /* Update vectorial force */
819 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
820 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
821 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
823 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
824 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
825 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
827 /**************************
828 * CALCULATE INTERACTIONS *
829 **************************/
831 /* REACTION-FIELD ELECTROSTATICS */
832 velec = _fjsp_mul_v2r8(qq21,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq21,rinv21),crf));
833 felec = _fjsp_mul_v2r8(qq21,_fjsp_msub_v2r8(rinv21,rinvsq21,krf2));
835 /* Update potential sum for this i atom from the interaction with this j atom. */
836 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
837 velecsum = _fjsp_add_v2r8(velecsum,velec);
841 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
843 /* Update vectorial force */
844 fix2 = _fjsp_madd_v2r8(dx21,fscal,fix2);
845 fiy2 = _fjsp_madd_v2r8(dy21,fscal,fiy2);
846 fiz2 = _fjsp_madd_v2r8(dz21,fscal,fiz2);
848 fjx1 = _fjsp_madd_v2r8(dx21,fscal,fjx1);
849 fjy1 = _fjsp_madd_v2r8(dy21,fscal,fjy1);
850 fjz1 = _fjsp_madd_v2r8(dz21,fscal,fjz1);
852 /**************************
853 * CALCULATE INTERACTIONS *
854 **************************/
856 /* REACTION-FIELD ELECTROSTATICS */
857 velec = _fjsp_mul_v2r8(qq22,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq22,rinv22),crf));
858 felec = _fjsp_mul_v2r8(qq22,_fjsp_msub_v2r8(rinv22,rinvsq22,krf2));
860 /* Update potential sum for this i atom from the interaction with this j atom. */
861 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
862 velecsum = _fjsp_add_v2r8(velecsum,velec);
866 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
868 /* Update vectorial force */
869 fix2 = _fjsp_madd_v2r8(dx22,fscal,fix2);
870 fiy2 = _fjsp_madd_v2r8(dy22,fscal,fiy2);
871 fiz2 = _fjsp_madd_v2r8(dz22,fscal,fiz2);
873 fjx2 = _fjsp_madd_v2r8(dx22,fscal,fjx2);
874 fjy2 = _fjsp_madd_v2r8(dy22,fscal,fjy2);
875 fjz2 = _fjsp_madd_v2r8(dz22,fscal,fjz2);
877 gmx_fjsp_decrement_3rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
879 /* Inner loop uses 350 flops */
882 /* End of innermost loop */
884 gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
885 f+i_coord_offset,fshift+i_shift_offset);
888 /* Update potential energies */
889 gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
890 gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
892 /* Increment number of inner iterations */
893 inneriter += j_index_end - j_index_start;
895 /* Outer loop uses 20 flops */
898 /* Increment number of outer iterations */
901 /* Update outer/inner flops */
903 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*350);
906 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwCSTab_GeomW3W3_F_sparc64_hpc_ace_double
907 * Electrostatics interaction: ReactionField
908 * VdW interaction: CubicSplineTable
909 * Geometry: Water3-Water3
910 * Calculate force/pot: Force
913 nb_kernel_ElecRF_VdwCSTab_GeomW3W3_F_sparc64_hpc_ace_double
914 (t_nblist * gmx_restrict nlist,
915 rvec * gmx_restrict xx,
916 rvec * gmx_restrict ff,
917 t_forcerec * gmx_restrict fr,
918 t_mdatoms * gmx_restrict mdatoms,
919 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
920 t_nrnb * gmx_restrict nrnb)
922 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
923 * just 0 for non-waters.
924 * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
925 * jnr indices corresponding to data put in the four positions in the SIMD register.
927 int i_shift_offset,i_coord_offset,outeriter,inneriter;
928 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
930 int j_coord_offsetA,j_coord_offsetB;
931 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
933 real *shiftvec,*fshift,*x,*f;
934 _fjsp_v2r8 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
936 _fjsp_v2r8 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
938 _fjsp_v2r8 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
940 _fjsp_v2r8 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
941 int vdwjidx0A,vdwjidx0B;
942 _fjsp_v2r8 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
943 int vdwjidx1A,vdwjidx1B;
944 _fjsp_v2r8 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
945 int vdwjidx2A,vdwjidx2B;
946 _fjsp_v2r8 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
947 _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
948 _fjsp_v2r8 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
949 _fjsp_v2r8 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
950 _fjsp_v2r8 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
951 _fjsp_v2r8 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
952 _fjsp_v2r8 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
953 _fjsp_v2r8 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
954 _fjsp_v2r8 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
955 _fjsp_v2r8 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
956 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
959 _fjsp_v2r8 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
962 _fjsp_v2r8 one_sixth = gmx_fjsp_set1_v2r8(1.0/6.0);
963 _fjsp_v2r8 one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
964 _fjsp_v2r8 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
967 _fjsp_v2r8 dummy_mask,cutoff_mask;
968 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
969 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
970 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
977 jindex = nlist->jindex;
979 shiftidx = nlist->shift;
981 shiftvec = fr->shift_vec[0];
982 fshift = fr->fshift[0];
983 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
984 charge = mdatoms->chargeA;
985 krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
986 krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
987 crf = gmx_fjsp_set1_v2r8(fr->ic->c_rf);
988 nvdwtype = fr->ntype;
990 vdwtype = mdatoms->typeA;
992 vftab = kernel_data->table_vdw->data;
993 vftabscale = gmx_fjsp_set1_v2r8(kernel_data->table_vdw->scale);
995 /* Setup water-specific parameters */
996 inr = nlist->iinr[0];
997 iq0 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
998 iq1 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
999 iq2 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
1000 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1002 jq0 = gmx_fjsp_set1_v2r8(charge[inr+0]);
1003 jq1 = gmx_fjsp_set1_v2r8(charge[inr+1]);
1004 jq2 = gmx_fjsp_set1_v2r8(charge[inr+2]);
1005 vdwjidx0A = 2*vdwtype[inr+0];
1006 qq00 = _fjsp_mul_v2r8(iq0,jq0);
1007 c6_00 = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A]);
1008 c12_00 = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A+1]);
1009 qq01 = _fjsp_mul_v2r8(iq0,jq1);
1010 qq02 = _fjsp_mul_v2r8(iq0,jq2);
1011 qq10 = _fjsp_mul_v2r8(iq1,jq0);
1012 qq11 = _fjsp_mul_v2r8(iq1,jq1);
1013 qq12 = _fjsp_mul_v2r8(iq1,jq2);
1014 qq20 = _fjsp_mul_v2r8(iq2,jq0);
1015 qq21 = _fjsp_mul_v2r8(iq2,jq1);
1016 qq22 = _fjsp_mul_v2r8(iq2,jq2);
1018 /* Avoid stupid compiler warnings */
1020 j_coord_offsetA = 0;
1021 j_coord_offsetB = 0;
1026 /* Start outer loop over neighborlists */
1027 for(iidx=0; iidx<nri; iidx++)
1029 /* Load shift vector for this list */
1030 i_shift_offset = DIM*shiftidx[iidx];
1032 /* Load limits for loop over neighbors */
1033 j_index_start = jindex[iidx];
1034 j_index_end = jindex[iidx+1];
1036 /* Get outer coordinate index */
1038 i_coord_offset = DIM*inr;
1040 /* Load i particle coords and add shift vector */
1041 gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
1042 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1044 fix0 = _fjsp_setzero_v2r8();
1045 fiy0 = _fjsp_setzero_v2r8();
1046 fiz0 = _fjsp_setzero_v2r8();
1047 fix1 = _fjsp_setzero_v2r8();
1048 fiy1 = _fjsp_setzero_v2r8();
1049 fiz1 = _fjsp_setzero_v2r8();
1050 fix2 = _fjsp_setzero_v2r8();
1051 fiy2 = _fjsp_setzero_v2r8();
1052 fiz2 = _fjsp_setzero_v2r8();
1054 /* Start inner kernel loop */
1055 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1058 /* Get j neighbor index, and coordinate index */
1060 jnrB = jjnr[jidx+1];
1061 j_coord_offsetA = DIM*jnrA;
1062 j_coord_offsetB = DIM*jnrB;
1064 /* load j atom coordinates */
1065 gmx_fjsp_load_3rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
1066 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1068 /* Calculate displacement vector */
1069 dx00 = _fjsp_sub_v2r8(ix0,jx0);
1070 dy00 = _fjsp_sub_v2r8(iy0,jy0);
1071 dz00 = _fjsp_sub_v2r8(iz0,jz0);
1072 dx01 = _fjsp_sub_v2r8(ix0,jx1);
1073 dy01 = _fjsp_sub_v2r8(iy0,jy1);
1074 dz01 = _fjsp_sub_v2r8(iz0,jz1);
1075 dx02 = _fjsp_sub_v2r8(ix0,jx2);
1076 dy02 = _fjsp_sub_v2r8(iy0,jy2);
1077 dz02 = _fjsp_sub_v2r8(iz0,jz2);
1078 dx10 = _fjsp_sub_v2r8(ix1,jx0);
1079 dy10 = _fjsp_sub_v2r8(iy1,jy0);
1080 dz10 = _fjsp_sub_v2r8(iz1,jz0);
1081 dx11 = _fjsp_sub_v2r8(ix1,jx1);
1082 dy11 = _fjsp_sub_v2r8(iy1,jy1);
1083 dz11 = _fjsp_sub_v2r8(iz1,jz1);
1084 dx12 = _fjsp_sub_v2r8(ix1,jx2);
1085 dy12 = _fjsp_sub_v2r8(iy1,jy2);
1086 dz12 = _fjsp_sub_v2r8(iz1,jz2);
1087 dx20 = _fjsp_sub_v2r8(ix2,jx0);
1088 dy20 = _fjsp_sub_v2r8(iy2,jy0);
1089 dz20 = _fjsp_sub_v2r8(iz2,jz0);
1090 dx21 = _fjsp_sub_v2r8(ix2,jx1);
1091 dy21 = _fjsp_sub_v2r8(iy2,jy1);
1092 dz21 = _fjsp_sub_v2r8(iz2,jz1);
1093 dx22 = _fjsp_sub_v2r8(ix2,jx2);
1094 dy22 = _fjsp_sub_v2r8(iy2,jy2);
1095 dz22 = _fjsp_sub_v2r8(iz2,jz2);
1097 /* Calculate squared distance and things based on it */
1098 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1099 rsq01 = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
1100 rsq02 = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
1101 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
1102 rsq11 = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
1103 rsq12 = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
1104 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
1105 rsq21 = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
1106 rsq22 = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
1108 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
1109 rinv01 = gmx_fjsp_invsqrt_v2r8(rsq01);
1110 rinv02 = gmx_fjsp_invsqrt_v2r8(rsq02);
1111 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
1112 rinv11 = gmx_fjsp_invsqrt_v2r8(rsq11);
1113 rinv12 = gmx_fjsp_invsqrt_v2r8(rsq12);
1114 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
1115 rinv21 = gmx_fjsp_invsqrt_v2r8(rsq21);
1116 rinv22 = gmx_fjsp_invsqrt_v2r8(rsq22);
1118 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
1119 rinvsq01 = _fjsp_mul_v2r8(rinv01,rinv01);
1120 rinvsq02 = _fjsp_mul_v2r8(rinv02,rinv02);
1121 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
1122 rinvsq11 = _fjsp_mul_v2r8(rinv11,rinv11);
1123 rinvsq12 = _fjsp_mul_v2r8(rinv12,rinv12);
1124 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
1125 rinvsq21 = _fjsp_mul_v2r8(rinv21,rinv21);
1126 rinvsq22 = _fjsp_mul_v2r8(rinv22,rinv22);
1128 fjx0 = _fjsp_setzero_v2r8();
1129 fjy0 = _fjsp_setzero_v2r8();
1130 fjz0 = _fjsp_setzero_v2r8();
1131 fjx1 = _fjsp_setzero_v2r8();
1132 fjy1 = _fjsp_setzero_v2r8();
1133 fjz1 = _fjsp_setzero_v2r8();
1134 fjx2 = _fjsp_setzero_v2r8();
1135 fjy2 = _fjsp_setzero_v2r8();
1136 fjz2 = _fjsp_setzero_v2r8();
1138 /**************************
1139 * CALCULATE INTERACTIONS *
1140 **************************/
1142 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
1144 /* Calculate table index by multiplying r with table scale and truncate to integer */
1145 rt = _fjsp_mul_v2r8(r00,vftabscale);
1146 itab_tmp = _fjsp_dtox_v2r8(rt);
1147 vfeps = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1148 twovfeps = _fjsp_add_v2r8(vfeps,vfeps);
1149 _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1154 /* REACTION-FIELD ELECTROSTATICS */
1155 felec = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
1157 /* CUBIC SPLINE TABLE DISPERSION */
1158 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1159 F = _fjsp_load_v2r8( vftab + vfconv.i[1] );
1160 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1161 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
1162 H = _fjsp_load_v2r8( vftab + vfconv.i[1] + 2 );
1163 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1164 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
1165 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
1166 fvdw6 = _fjsp_mul_v2r8(c6_00,FF);
1168 /* CUBIC SPLINE TABLE REPULSION */
1169 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
1170 F = _fjsp_load_v2r8( vftab + vfconv.i[1] + 4 );
1171 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1172 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
1173 H = _fjsp_load_v2r8( vftab + vfconv.i[1] + 6 );
1174 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1175 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
1176 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
1177 fvdw12 = _fjsp_mul_v2r8(c12_00,FF);
1178 fvdw = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
1180 fscal = _fjsp_add_v2r8(felec,fvdw);
1182 /* Update vectorial force */
1183 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
1184 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1185 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1187 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1188 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1189 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1191 /**************************
1192 * CALCULATE INTERACTIONS *
1193 **************************/
1195 /* REACTION-FIELD ELECTROSTATICS */
1196 felec = _fjsp_mul_v2r8(qq01,_fjsp_msub_v2r8(rinv01,rinvsq01,krf2));
1200 /* Update vectorial force */
1201 fix0 = _fjsp_madd_v2r8(dx01,fscal,fix0);
1202 fiy0 = _fjsp_madd_v2r8(dy01,fscal,fiy0);
1203 fiz0 = _fjsp_madd_v2r8(dz01,fscal,fiz0);
1205 fjx1 = _fjsp_madd_v2r8(dx01,fscal,fjx1);
1206 fjy1 = _fjsp_madd_v2r8(dy01,fscal,fjy1);
1207 fjz1 = _fjsp_madd_v2r8(dz01,fscal,fjz1);
1209 /**************************
1210 * CALCULATE INTERACTIONS *
1211 **************************/
1213 /* REACTION-FIELD ELECTROSTATICS */
1214 felec = _fjsp_mul_v2r8(qq02,_fjsp_msub_v2r8(rinv02,rinvsq02,krf2));
1218 /* Update vectorial force */
1219 fix0 = _fjsp_madd_v2r8(dx02,fscal,fix0);
1220 fiy0 = _fjsp_madd_v2r8(dy02,fscal,fiy0);
1221 fiz0 = _fjsp_madd_v2r8(dz02,fscal,fiz0);
1223 fjx2 = _fjsp_madd_v2r8(dx02,fscal,fjx2);
1224 fjy2 = _fjsp_madd_v2r8(dy02,fscal,fjy2);
1225 fjz2 = _fjsp_madd_v2r8(dz02,fscal,fjz2);
1227 /**************************
1228 * CALCULATE INTERACTIONS *
1229 **************************/
1231 /* REACTION-FIELD ELECTROSTATICS */
1232 felec = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
1236 /* Update vectorial force */
1237 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
1238 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
1239 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
1241 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
1242 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
1243 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
1245 /**************************
1246 * CALCULATE INTERACTIONS *
1247 **************************/
1249 /* REACTION-FIELD ELECTROSTATICS */
1250 felec = _fjsp_mul_v2r8(qq11,_fjsp_msub_v2r8(rinv11,rinvsq11,krf2));
1254 /* Update vectorial force */
1255 fix1 = _fjsp_madd_v2r8(dx11,fscal,fix1);
1256 fiy1 = _fjsp_madd_v2r8(dy11,fscal,fiy1);
1257 fiz1 = _fjsp_madd_v2r8(dz11,fscal,fiz1);
1259 fjx1 = _fjsp_madd_v2r8(dx11,fscal,fjx1);
1260 fjy1 = _fjsp_madd_v2r8(dy11,fscal,fjy1);
1261 fjz1 = _fjsp_madd_v2r8(dz11,fscal,fjz1);
1263 /**************************
1264 * CALCULATE INTERACTIONS *
1265 **************************/
1267 /* REACTION-FIELD ELECTROSTATICS */
1268 felec = _fjsp_mul_v2r8(qq12,_fjsp_msub_v2r8(rinv12,rinvsq12,krf2));
1272 /* Update vectorial force */
1273 fix1 = _fjsp_madd_v2r8(dx12,fscal,fix1);
1274 fiy1 = _fjsp_madd_v2r8(dy12,fscal,fiy1);
1275 fiz1 = _fjsp_madd_v2r8(dz12,fscal,fiz1);
1277 fjx2 = _fjsp_madd_v2r8(dx12,fscal,fjx2);
1278 fjy2 = _fjsp_madd_v2r8(dy12,fscal,fjy2);
1279 fjz2 = _fjsp_madd_v2r8(dz12,fscal,fjz2);
1281 /**************************
1282 * CALCULATE INTERACTIONS *
1283 **************************/
1285 /* REACTION-FIELD ELECTROSTATICS */
1286 felec = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
1290 /* Update vectorial force */
1291 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
1292 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1293 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1295 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1296 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1297 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1299 /**************************
1300 * CALCULATE INTERACTIONS *
1301 **************************/
1303 /* REACTION-FIELD ELECTROSTATICS */
1304 felec = _fjsp_mul_v2r8(qq21,_fjsp_msub_v2r8(rinv21,rinvsq21,krf2));
1308 /* Update vectorial force */
1309 fix2 = _fjsp_madd_v2r8(dx21,fscal,fix2);
1310 fiy2 = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1311 fiz2 = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1313 fjx1 = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1314 fjy1 = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1315 fjz1 = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1317 /**************************
1318 * CALCULATE INTERACTIONS *
1319 **************************/
1321 /* REACTION-FIELD ELECTROSTATICS */
1322 felec = _fjsp_mul_v2r8(qq22,_fjsp_msub_v2r8(rinv22,rinvsq22,krf2));
1326 /* Update vectorial force */
1327 fix2 = _fjsp_madd_v2r8(dx22,fscal,fix2);
1328 fiy2 = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1329 fiz2 = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1331 fjx2 = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1332 fjy2 = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1333 fjz2 = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1335 gmx_fjsp_decrement_3rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1337 /* Inner loop uses 297 flops */
1340 if(jidx<j_index_end)
1344 j_coord_offsetA = DIM*jnrA;
1346 /* load j atom coordinates */
1347 gmx_fjsp_load_3rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
1348 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1350 /* Calculate displacement vector */
1351 dx00 = _fjsp_sub_v2r8(ix0,jx0);
1352 dy00 = _fjsp_sub_v2r8(iy0,jy0);
1353 dz00 = _fjsp_sub_v2r8(iz0,jz0);
1354 dx01 = _fjsp_sub_v2r8(ix0,jx1);
1355 dy01 = _fjsp_sub_v2r8(iy0,jy1);
1356 dz01 = _fjsp_sub_v2r8(iz0,jz1);
1357 dx02 = _fjsp_sub_v2r8(ix0,jx2);
1358 dy02 = _fjsp_sub_v2r8(iy0,jy2);
1359 dz02 = _fjsp_sub_v2r8(iz0,jz2);
1360 dx10 = _fjsp_sub_v2r8(ix1,jx0);
1361 dy10 = _fjsp_sub_v2r8(iy1,jy0);
1362 dz10 = _fjsp_sub_v2r8(iz1,jz0);
1363 dx11 = _fjsp_sub_v2r8(ix1,jx1);
1364 dy11 = _fjsp_sub_v2r8(iy1,jy1);
1365 dz11 = _fjsp_sub_v2r8(iz1,jz1);
1366 dx12 = _fjsp_sub_v2r8(ix1,jx2);
1367 dy12 = _fjsp_sub_v2r8(iy1,jy2);
1368 dz12 = _fjsp_sub_v2r8(iz1,jz2);
1369 dx20 = _fjsp_sub_v2r8(ix2,jx0);
1370 dy20 = _fjsp_sub_v2r8(iy2,jy0);
1371 dz20 = _fjsp_sub_v2r8(iz2,jz0);
1372 dx21 = _fjsp_sub_v2r8(ix2,jx1);
1373 dy21 = _fjsp_sub_v2r8(iy2,jy1);
1374 dz21 = _fjsp_sub_v2r8(iz2,jz1);
1375 dx22 = _fjsp_sub_v2r8(ix2,jx2);
1376 dy22 = _fjsp_sub_v2r8(iy2,jy2);
1377 dz22 = _fjsp_sub_v2r8(iz2,jz2);
1379 /* Calculate squared distance and things based on it */
1380 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1381 rsq01 = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
1382 rsq02 = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
1383 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
1384 rsq11 = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
1385 rsq12 = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
1386 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
1387 rsq21 = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
1388 rsq22 = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
1390 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
1391 rinv01 = gmx_fjsp_invsqrt_v2r8(rsq01);
1392 rinv02 = gmx_fjsp_invsqrt_v2r8(rsq02);
1393 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
1394 rinv11 = gmx_fjsp_invsqrt_v2r8(rsq11);
1395 rinv12 = gmx_fjsp_invsqrt_v2r8(rsq12);
1396 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
1397 rinv21 = gmx_fjsp_invsqrt_v2r8(rsq21);
1398 rinv22 = gmx_fjsp_invsqrt_v2r8(rsq22);
1400 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
1401 rinvsq01 = _fjsp_mul_v2r8(rinv01,rinv01);
1402 rinvsq02 = _fjsp_mul_v2r8(rinv02,rinv02);
1403 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
1404 rinvsq11 = _fjsp_mul_v2r8(rinv11,rinv11);
1405 rinvsq12 = _fjsp_mul_v2r8(rinv12,rinv12);
1406 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
1407 rinvsq21 = _fjsp_mul_v2r8(rinv21,rinv21);
1408 rinvsq22 = _fjsp_mul_v2r8(rinv22,rinv22);
1410 fjx0 = _fjsp_setzero_v2r8();
1411 fjy0 = _fjsp_setzero_v2r8();
1412 fjz0 = _fjsp_setzero_v2r8();
1413 fjx1 = _fjsp_setzero_v2r8();
1414 fjy1 = _fjsp_setzero_v2r8();
1415 fjz1 = _fjsp_setzero_v2r8();
1416 fjx2 = _fjsp_setzero_v2r8();
1417 fjy2 = _fjsp_setzero_v2r8();
1418 fjz2 = _fjsp_setzero_v2r8();
1420 /**************************
1421 * CALCULATE INTERACTIONS *
1422 **************************/
1424 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
1426 /* Calculate table index by multiplying r with table scale and truncate to integer */
1427 rt = _fjsp_mul_v2r8(r00,vftabscale);
1428 itab_tmp = _fjsp_dtox_v2r8(rt);
1429 vfeps = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1430 twovfeps = _fjsp_add_v2r8(vfeps,vfeps);
1431 _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1436 /* REACTION-FIELD ELECTROSTATICS */
1437 felec = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
1439 /* CUBIC SPLINE TABLE DISPERSION */
1440 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1441 F = _fjsp_setzero_v2r8();
1442 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1443 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
1444 H = _fjsp_setzero_v2r8();
1445 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1446 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
1447 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
1448 fvdw6 = _fjsp_mul_v2r8(c6_00,FF);
1450 /* CUBIC SPLINE TABLE REPULSION */
1451 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
1452 F = _fjsp_setzero_v2r8();
1453 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1454 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
1455 H = _fjsp_setzero_v2r8();
1456 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1457 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
1458 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
1459 fvdw12 = _fjsp_mul_v2r8(c12_00,FF);
1460 fvdw = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
1462 fscal = _fjsp_add_v2r8(felec,fvdw);
1464 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1466 /* Update vectorial force */
1467 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
1468 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1469 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1471 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1472 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1473 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1475 /**************************
1476 * CALCULATE INTERACTIONS *
1477 **************************/
1479 /* REACTION-FIELD ELECTROSTATICS */
1480 felec = _fjsp_mul_v2r8(qq01,_fjsp_msub_v2r8(rinv01,rinvsq01,krf2));
1484 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1486 /* Update vectorial force */
1487 fix0 = _fjsp_madd_v2r8(dx01,fscal,fix0);
1488 fiy0 = _fjsp_madd_v2r8(dy01,fscal,fiy0);
1489 fiz0 = _fjsp_madd_v2r8(dz01,fscal,fiz0);
1491 fjx1 = _fjsp_madd_v2r8(dx01,fscal,fjx1);
1492 fjy1 = _fjsp_madd_v2r8(dy01,fscal,fjy1);
1493 fjz1 = _fjsp_madd_v2r8(dz01,fscal,fjz1);
1495 /**************************
1496 * CALCULATE INTERACTIONS *
1497 **************************/
1499 /* REACTION-FIELD ELECTROSTATICS */
1500 felec = _fjsp_mul_v2r8(qq02,_fjsp_msub_v2r8(rinv02,rinvsq02,krf2));
1504 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1506 /* Update vectorial force */
1507 fix0 = _fjsp_madd_v2r8(dx02,fscal,fix0);
1508 fiy0 = _fjsp_madd_v2r8(dy02,fscal,fiy0);
1509 fiz0 = _fjsp_madd_v2r8(dz02,fscal,fiz0);
1511 fjx2 = _fjsp_madd_v2r8(dx02,fscal,fjx2);
1512 fjy2 = _fjsp_madd_v2r8(dy02,fscal,fjy2);
1513 fjz2 = _fjsp_madd_v2r8(dz02,fscal,fjz2);
1515 /**************************
1516 * CALCULATE INTERACTIONS *
1517 **************************/
1519 /* REACTION-FIELD ELECTROSTATICS */
1520 felec = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
1524 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1526 /* Update vectorial force */
1527 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
1528 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
1529 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
1531 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
1532 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
1533 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
1535 /**************************
1536 * CALCULATE INTERACTIONS *
1537 **************************/
1539 /* REACTION-FIELD ELECTROSTATICS */
1540 felec = _fjsp_mul_v2r8(qq11,_fjsp_msub_v2r8(rinv11,rinvsq11,krf2));
1544 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1546 /* Update vectorial force */
1547 fix1 = _fjsp_madd_v2r8(dx11,fscal,fix1);
1548 fiy1 = _fjsp_madd_v2r8(dy11,fscal,fiy1);
1549 fiz1 = _fjsp_madd_v2r8(dz11,fscal,fiz1);
1551 fjx1 = _fjsp_madd_v2r8(dx11,fscal,fjx1);
1552 fjy1 = _fjsp_madd_v2r8(dy11,fscal,fjy1);
1553 fjz1 = _fjsp_madd_v2r8(dz11,fscal,fjz1);
1555 /**************************
1556 * CALCULATE INTERACTIONS *
1557 **************************/
1559 /* REACTION-FIELD ELECTROSTATICS */
1560 felec = _fjsp_mul_v2r8(qq12,_fjsp_msub_v2r8(rinv12,rinvsq12,krf2));
1564 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1566 /* Update vectorial force */
1567 fix1 = _fjsp_madd_v2r8(dx12,fscal,fix1);
1568 fiy1 = _fjsp_madd_v2r8(dy12,fscal,fiy1);
1569 fiz1 = _fjsp_madd_v2r8(dz12,fscal,fiz1);
1571 fjx2 = _fjsp_madd_v2r8(dx12,fscal,fjx2);
1572 fjy2 = _fjsp_madd_v2r8(dy12,fscal,fjy2);
1573 fjz2 = _fjsp_madd_v2r8(dz12,fscal,fjz2);
1575 /**************************
1576 * CALCULATE INTERACTIONS *
1577 **************************/
1579 /* REACTION-FIELD ELECTROSTATICS */
1580 felec = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
1584 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1586 /* Update vectorial force */
1587 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
1588 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1589 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1591 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1592 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1593 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1595 /**************************
1596 * CALCULATE INTERACTIONS *
1597 **************************/
1599 /* REACTION-FIELD ELECTROSTATICS */
1600 felec = _fjsp_mul_v2r8(qq21,_fjsp_msub_v2r8(rinv21,rinvsq21,krf2));
1604 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1606 /* Update vectorial force */
1607 fix2 = _fjsp_madd_v2r8(dx21,fscal,fix2);
1608 fiy2 = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1609 fiz2 = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1611 fjx1 = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1612 fjy1 = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1613 fjz1 = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1615 /**************************
1616 * CALCULATE INTERACTIONS *
1617 **************************/
1619 /* REACTION-FIELD ELECTROSTATICS */
1620 felec = _fjsp_mul_v2r8(qq22,_fjsp_msub_v2r8(rinv22,rinvsq22,krf2));
1624 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1626 /* Update vectorial force */
1627 fix2 = _fjsp_madd_v2r8(dx22,fscal,fix2);
1628 fiy2 = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1629 fiz2 = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1631 fjx2 = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1632 fjy2 = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1633 fjz2 = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1635 gmx_fjsp_decrement_3rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1637 /* Inner loop uses 297 flops */
1640 /* End of innermost loop */
1642 gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1643 f+i_coord_offset,fshift+i_shift_offset);
1645 /* Increment number of inner iterations */
1646 inneriter += j_index_end - j_index_start;
1648 /* Outer loop uses 18 flops */
1651 /* Increment number of outer iterations */
1654 /* Update outer/inner flops */
1656 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*297);