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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"
49 #include "kernelutil_sparc64_hpc_ace_double.h"
52 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJ_GeomW3P1_VF_sparc64_hpc_ace_double
53 * Electrostatics interaction: Ewald
54 * VdW interaction: LennardJones
55 * Geometry: Water3-Particle
56 * Calculate force/pot: PotentialAndForce
59 nb_kernel_ElecEw_VdwLJ_GeomW3P1_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 _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
90 _fjsp_v2r8 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
91 _fjsp_v2r8 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
92 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
95 _fjsp_v2r8 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
98 _fjsp_v2r8 one_sixth = gmx_fjsp_set1_v2r8(1.0/6.0);
99 _fjsp_v2r8 one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
100 _fjsp_v2r8 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
103 _fjsp_v2r8 dummy_mask,cutoff_mask;
104 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
105 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
106 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
113 jindex = nlist->jindex;
115 shiftidx = nlist->shift;
117 shiftvec = fr->shift_vec[0];
118 fshift = fr->fshift[0];
119 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
120 charge = mdatoms->chargeA;
121 nvdwtype = fr->ntype;
123 vdwtype = mdatoms->typeA;
125 sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
126 ewtab = fr->ic->tabq_coul_FDV0;
127 ewtabscale = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
128 ewtabhalfspace = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
130 /* Setup water-specific parameters */
131 inr = nlist->iinr[0];
132 iq0 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
133 iq1 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
134 iq2 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
135 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
137 /* Avoid stupid compiler warnings */
145 /* Start outer loop over neighborlists */
146 for(iidx=0; iidx<nri; iidx++)
148 /* Load shift vector for this list */
149 i_shift_offset = DIM*shiftidx[iidx];
151 /* Load limits for loop over neighbors */
152 j_index_start = jindex[iidx];
153 j_index_end = jindex[iidx+1];
155 /* Get outer coordinate index */
157 i_coord_offset = DIM*inr;
159 /* Load i particle coords and add shift vector */
160 gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
161 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
163 fix0 = _fjsp_setzero_v2r8();
164 fiy0 = _fjsp_setzero_v2r8();
165 fiz0 = _fjsp_setzero_v2r8();
166 fix1 = _fjsp_setzero_v2r8();
167 fiy1 = _fjsp_setzero_v2r8();
168 fiz1 = _fjsp_setzero_v2r8();
169 fix2 = _fjsp_setzero_v2r8();
170 fiy2 = _fjsp_setzero_v2r8();
171 fiz2 = _fjsp_setzero_v2r8();
173 /* Reset potential sums */
174 velecsum = _fjsp_setzero_v2r8();
175 vvdwsum = _fjsp_setzero_v2r8();
177 /* Start inner kernel loop */
178 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
181 /* Get j neighbor index, and coordinate index */
184 j_coord_offsetA = DIM*jnrA;
185 j_coord_offsetB = DIM*jnrB;
187 /* load j atom coordinates */
188 gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
191 /* Calculate displacement vector */
192 dx00 = _fjsp_sub_v2r8(ix0,jx0);
193 dy00 = _fjsp_sub_v2r8(iy0,jy0);
194 dz00 = _fjsp_sub_v2r8(iz0,jz0);
195 dx10 = _fjsp_sub_v2r8(ix1,jx0);
196 dy10 = _fjsp_sub_v2r8(iy1,jy0);
197 dz10 = _fjsp_sub_v2r8(iz1,jz0);
198 dx20 = _fjsp_sub_v2r8(ix2,jx0);
199 dy20 = _fjsp_sub_v2r8(iy2,jy0);
200 dz20 = _fjsp_sub_v2r8(iz2,jz0);
202 /* Calculate squared distance and things based on it */
203 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
204 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
205 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
207 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
208 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
209 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
211 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
212 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
213 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
215 /* Load parameters for j particles */
216 jq0 = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
217 vdwjidx0A = 2*vdwtype[jnrA+0];
218 vdwjidx0B = 2*vdwtype[jnrB+0];
220 fjx0 = _fjsp_setzero_v2r8();
221 fjy0 = _fjsp_setzero_v2r8();
222 fjz0 = _fjsp_setzero_v2r8();
224 /**************************
225 * CALCULATE INTERACTIONS *
226 **************************/
228 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
230 /* Compute parameters for interactions between i and j atoms */
231 qq00 = _fjsp_mul_v2r8(iq0,jq0);
232 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
233 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
235 /* EWALD ELECTROSTATICS */
237 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
238 ewrt = _fjsp_mul_v2r8(r00,ewtabscale);
239 itab_tmp = _fjsp_dtox_v2r8(ewrt);
240 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
241 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
243 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
244 ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
245 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
246 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
247 ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
248 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
249 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
250 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
251 velec = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(rinv00,velec));
252 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
254 /* LENNARD-JONES DISPERSION/REPULSION */
256 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
257 vvdw6 = _fjsp_mul_v2r8(c6_00,rinvsix);
258 vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
259 vvdw = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
260 fvdw = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
262 /* Update potential sum for this i atom from the interaction with this j atom. */
263 velecsum = _fjsp_add_v2r8(velecsum,velec);
264 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
266 fscal = _fjsp_add_v2r8(felec,fvdw);
268 /* Update vectorial force */
269 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
270 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
271 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
273 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
274 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
275 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
277 /**************************
278 * CALCULATE INTERACTIONS *
279 **************************/
281 r10 = _fjsp_mul_v2r8(rsq10,rinv10);
283 /* Compute parameters for interactions between i and j atoms */
284 qq10 = _fjsp_mul_v2r8(iq1,jq0);
286 /* EWALD ELECTROSTATICS */
288 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
289 ewrt = _fjsp_mul_v2r8(r10,ewtabscale);
290 itab_tmp = _fjsp_dtox_v2r8(ewrt);
291 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
292 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
294 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
295 ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
296 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
297 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
298 ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
299 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
300 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
301 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
302 velec = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(rinv10,velec));
303 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
305 /* Update potential sum for this i atom from the interaction with this j atom. */
306 velecsum = _fjsp_add_v2r8(velecsum,velec);
310 /* Update vectorial force */
311 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
312 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
313 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
315 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
316 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
317 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
319 /**************************
320 * CALCULATE INTERACTIONS *
321 **************************/
323 r20 = _fjsp_mul_v2r8(rsq20,rinv20);
325 /* Compute parameters for interactions between i and j atoms */
326 qq20 = _fjsp_mul_v2r8(iq2,jq0);
328 /* EWALD ELECTROSTATICS */
330 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
331 ewrt = _fjsp_mul_v2r8(r20,ewtabscale);
332 itab_tmp = _fjsp_dtox_v2r8(ewrt);
333 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
334 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
336 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
337 ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
338 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
339 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
340 ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
341 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
342 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
343 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
344 velec = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(rinv20,velec));
345 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
347 /* Update potential sum for this i atom from the interaction with this j atom. */
348 velecsum = _fjsp_add_v2r8(velecsum,velec);
352 /* Update vectorial force */
353 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
354 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
355 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
357 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
358 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
359 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
361 gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
363 /* Inner loop uses 147 flops */
370 j_coord_offsetA = DIM*jnrA;
372 /* load j atom coordinates */
373 gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
376 /* Calculate displacement vector */
377 dx00 = _fjsp_sub_v2r8(ix0,jx0);
378 dy00 = _fjsp_sub_v2r8(iy0,jy0);
379 dz00 = _fjsp_sub_v2r8(iz0,jz0);
380 dx10 = _fjsp_sub_v2r8(ix1,jx0);
381 dy10 = _fjsp_sub_v2r8(iy1,jy0);
382 dz10 = _fjsp_sub_v2r8(iz1,jz0);
383 dx20 = _fjsp_sub_v2r8(ix2,jx0);
384 dy20 = _fjsp_sub_v2r8(iy2,jy0);
385 dz20 = _fjsp_sub_v2r8(iz2,jz0);
387 /* Calculate squared distance and things based on it */
388 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
389 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
390 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
392 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
393 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
394 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
396 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
397 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
398 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
400 /* Load parameters for j particles */
401 jq0 = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
402 vdwjidx0A = 2*vdwtype[jnrA+0];
404 fjx0 = _fjsp_setzero_v2r8();
405 fjy0 = _fjsp_setzero_v2r8();
406 fjz0 = _fjsp_setzero_v2r8();
408 /**************************
409 * CALCULATE INTERACTIONS *
410 **************************/
412 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
414 /* Compute parameters for interactions between i and j atoms */
415 qq00 = _fjsp_mul_v2r8(iq0,jq0);
416 gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
418 /* EWALD ELECTROSTATICS */
420 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
421 ewrt = _fjsp_mul_v2r8(r00,ewtabscale);
422 itab_tmp = _fjsp_dtox_v2r8(ewrt);
423 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
424 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
426 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
427 ewtabD = _fjsp_setzero_v2r8();
428 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
429 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
430 ewtabFn = _fjsp_setzero_v2r8();
431 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
432 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
433 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
434 velec = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(rinv00,velec));
435 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
437 /* LENNARD-JONES DISPERSION/REPULSION */
439 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
440 vvdw6 = _fjsp_mul_v2r8(c6_00,rinvsix);
441 vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
442 vvdw = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
443 fvdw = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
445 /* Update potential sum for this i atom from the interaction with this j atom. */
446 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
447 velecsum = _fjsp_add_v2r8(velecsum,velec);
448 vvdw = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
449 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
451 fscal = _fjsp_add_v2r8(felec,fvdw);
453 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
455 /* Update vectorial force */
456 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
457 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
458 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
460 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
461 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
462 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
464 /**************************
465 * CALCULATE INTERACTIONS *
466 **************************/
468 r10 = _fjsp_mul_v2r8(rsq10,rinv10);
470 /* Compute parameters for interactions between i and j atoms */
471 qq10 = _fjsp_mul_v2r8(iq1,jq0);
473 /* EWALD ELECTROSTATICS */
475 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
476 ewrt = _fjsp_mul_v2r8(r10,ewtabscale);
477 itab_tmp = _fjsp_dtox_v2r8(ewrt);
478 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
479 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
481 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
482 ewtabD = _fjsp_setzero_v2r8();
483 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
484 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
485 ewtabFn = _fjsp_setzero_v2r8();
486 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
487 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
488 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
489 velec = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(rinv10,velec));
490 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
492 /* Update potential sum for this i atom from the interaction with this j atom. */
493 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
494 velecsum = _fjsp_add_v2r8(velecsum,velec);
498 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
500 /* Update vectorial force */
501 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
502 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
503 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
505 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
506 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
507 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
509 /**************************
510 * CALCULATE INTERACTIONS *
511 **************************/
513 r20 = _fjsp_mul_v2r8(rsq20,rinv20);
515 /* Compute parameters for interactions between i and j atoms */
516 qq20 = _fjsp_mul_v2r8(iq2,jq0);
518 /* EWALD ELECTROSTATICS */
520 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
521 ewrt = _fjsp_mul_v2r8(r20,ewtabscale);
522 itab_tmp = _fjsp_dtox_v2r8(ewrt);
523 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
524 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
526 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
527 ewtabD = _fjsp_setzero_v2r8();
528 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
529 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
530 ewtabFn = _fjsp_setzero_v2r8();
531 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
532 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
533 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
534 velec = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(rinv20,velec));
535 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
537 /* Update potential sum for this i atom from the interaction with this j atom. */
538 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
539 velecsum = _fjsp_add_v2r8(velecsum,velec);
543 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
545 /* Update vectorial force */
546 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
547 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
548 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
550 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
551 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
552 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
554 gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
556 /* Inner loop uses 147 flops */
559 /* End of innermost loop */
561 gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
562 f+i_coord_offset,fshift+i_shift_offset);
565 /* Update potential energies */
566 gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
567 gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
569 /* Increment number of inner iterations */
570 inneriter += j_index_end - j_index_start;
572 /* Outer loop uses 20 flops */
575 /* Increment number of outer iterations */
578 /* Update outer/inner flops */
580 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*147);
583 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJ_GeomW3P1_F_sparc64_hpc_ace_double
584 * Electrostatics interaction: Ewald
585 * VdW interaction: LennardJones
586 * Geometry: Water3-Particle
587 * Calculate force/pot: Force
590 nb_kernel_ElecEw_VdwLJ_GeomW3P1_F_sparc64_hpc_ace_double
591 (t_nblist * gmx_restrict nlist,
592 rvec * gmx_restrict xx,
593 rvec * gmx_restrict ff,
594 t_forcerec * gmx_restrict fr,
595 t_mdatoms * gmx_restrict mdatoms,
596 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
597 t_nrnb * gmx_restrict nrnb)
599 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
600 * just 0 for non-waters.
601 * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
602 * jnr indices corresponding to data put in the four positions in the SIMD register.
604 int i_shift_offset,i_coord_offset,outeriter,inneriter;
605 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
607 int j_coord_offsetA,j_coord_offsetB;
608 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
610 real *shiftvec,*fshift,*x,*f;
611 _fjsp_v2r8 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
613 _fjsp_v2r8 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
615 _fjsp_v2r8 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
617 _fjsp_v2r8 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
618 int vdwjidx0A,vdwjidx0B;
619 _fjsp_v2r8 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
620 _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
621 _fjsp_v2r8 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
622 _fjsp_v2r8 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
623 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
626 _fjsp_v2r8 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
629 _fjsp_v2r8 one_sixth = gmx_fjsp_set1_v2r8(1.0/6.0);
630 _fjsp_v2r8 one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
631 _fjsp_v2r8 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
634 _fjsp_v2r8 dummy_mask,cutoff_mask;
635 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
636 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
637 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
644 jindex = nlist->jindex;
646 shiftidx = nlist->shift;
648 shiftvec = fr->shift_vec[0];
649 fshift = fr->fshift[0];
650 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
651 charge = mdatoms->chargeA;
652 nvdwtype = fr->ntype;
654 vdwtype = mdatoms->typeA;
656 sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
657 ewtab = fr->ic->tabq_coul_F;
658 ewtabscale = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
659 ewtabhalfspace = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
661 /* Setup water-specific parameters */
662 inr = nlist->iinr[0];
663 iq0 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
664 iq1 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
665 iq2 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
666 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
668 /* Avoid stupid compiler warnings */
676 /* Start outer loop over neighborlists */
677 for(iidx=0; iidx<nri; iidx++)
679 /* Load shift vector for this list */
680 i_shift_offset = DIM*shiftidx[iidx];
682 /* Load limits for loop over neighbors */
683 j_index_start = jindex[iidx];
684 j_index_end = jindex[iidx+1];
686 /* Get outer coordinate index */
688 i_coord_offset = DIM*inr;
690 /* Load i particle coords and add shift vector */
691 gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
692 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
694 fix0 = _fjsp_setzero_v2r8();
695 fiy0 = _fjsp_setzero_v2r8();
696 fiz0 = _fjsp_setzero_v2r8();
697 fix1 = _fjsp_setzero_v2r8();
698 fiy1 = _fjsp_setzero_v2r8();
699 fiz1 = _fjsp_setzero_v2r8();
700 fix2 = _fjsp_setzero_v2r8();
701 fiy2 = _fjsp_setzero_v2r8();
702 fiz2 = _fjsp_setzero_v2r8();
704 /* Start inner kernel loop */
705 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
708 /* Get j neighbor index, and coordinate index */
711 j_coord_offsetA = DIM*jnrA;
712 j_coord_offsetB = DIM*jnrB;
714 /* load j atom coordinates */
715 gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
718 /* Calculate displacement vector */
719 dx00 = _fjsp_sub_v2r8(ix0,jx0);
720 dy00 = _fjsp_sub_v2r8(iy0,jy0);
721 dz00 = _fjsp_sub_v2r8(iz0,jz0);
722 dx10 = _fjsp_sub_v2r8(ix1,jx0);
723 dy10 = _fjsp_sub_v2r8(iy1,jy0);
724 dz10 = _fjsp_sub_v2r8(iz1,jz0);
725 dx20 = _fjsp_sub_v2r8(ix2,jx0);
726 dy20 = _fjsp_sub_v2r8(iy2,jy0);
727 dz20 = _fjsp_sub_v2r8(iz2,jz0);
729 /* Calculate squared distance and things based on it */
730 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
731 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
732 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
734 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
735 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
736 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
738 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
739 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
740 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
742 /* Load parameters for j particles */
743 jq0 = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
744 vdwjidx0A = 2*vdwtype[jnrA+0];
745 vdwjidx0B = 2*vdwtype[jnrB+0];
747 fjx0 = _fjsp_setzero_v2r8();
748 fjy0 = _fjsp_setzero_v2r8();
749 fjz0 = _fjsp_setzero_v2r8();
751 /**************************
752 * CALCULATE INTERACTIONS *
753 **************************/
755 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
757 /* Compute parameters for interactions between i and j atoms */
758 qq00 = _fjsp_mul_v2r8(iq0,jq0);
759 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
760 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
762 /* EWALD ELECTROSTATICS */
764 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
765 ewrt = _fjsp_mul_v2r8(r00,ewtabscale);
766 itab_tmp = _fjsp_dtox_v2r8(ewrt);
767 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
768 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
770 gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
772 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
773 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
775 /* LENNARD-JONES DISPERSION/REPULSION */
777 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
778 fvdw = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
780 fscal = _fjsp_add_v2r8(felec,fvdw);
782 /* Update vectorial force */
783 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
784 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
785 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
787 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
788 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
789 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
791 /**************************
792 * CALCULATE INTERACTIONS *
793 **************************/
795 r10 = _fjsp_mul_v2r8(rsq10,rinv10);
797 /* Compute parameters for interactions between i and j atoms */
798 qq10 = _fjsp_mul_v2r8(iq1,jq0);
800 /* EWALD ELECTROSTATICS */
802 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
803 ewrt = _fjsp_mul_v2r8(r10,ewtabscale);
804 itab_tmp = _fjsp_dtox_v2r8(ewrt);
805 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
806 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
808 gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
810 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
811 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
815 /* Update vectorial force */
816 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
817 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
818 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
820 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
821 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
822 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
824 /**************************
825 * CALCULATE INTERACTIONS *
826 **************************/
828 r20 = _fjsp_mul_v2r8(rsq20,rinv20);
830 /* Compute parameters for interactions between i and j atoms */
831 qq20 = _fjsp_mul_v2r8(iq2,jq0);
833 /* EWALD ELECTROSTATICS */
835 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
836 ewrt = _fjsp_mul_v2r8(r20,ewtabscale);
837 itab_tmp = _fjsp_dtox_v2r8(ewrt);
838 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
839 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
841 gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
843 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
844 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
848 /* Update vectorial force */
849 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
850 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
851 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
853 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
854 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
855 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
857 gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
859 /* Inner loop uses 127 flops */
866 j_coord_offsetA = DIM*jnrA;
868 /* load j atom coordinates */
869 gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
872 /* Calculate displacement vector */
873 dx00 = _fjsp_sub_v2r8(ix0,jx0);
874 dy00 = _fjsp_sub_v2r8(iy0,jy0);
875 dz00 = _fjsp_sub_v2r8(iz0,jz0);
876 dx10 = _fjsp_sub_v2r8(ix1,jx0);
877 dy10 = _fjsp_sub_v2r8(iy1,jy0);
878 dz10 = _fjsp_sub_v2r8(iz1,jz0);
879 dx20 = _fjsp_sub_v2r8(ix2,jx0);
880 dy20 = _fjsp_sub_v2r8(iy2,jy0);
881 dz20 = _fjsp_sub_v2r8(iz2,jz0);
883 /* Calculate squared distance and things based on it */
884 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
885 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
886 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
888 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
889 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
890 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
892 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
893 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
894 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
896 /* Load parameters for j particles */
897 jq0 = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
898 vdwjidx0A = 2*vdwtype[jnrA+0];
900 fjx0 = _fjsp_setzero_v2r8();
901 fjy0 = _fjsp_setzero_v2r8();
902 fjz0 = _fjsp_setzero_v2r8();
904 /**************************
905 * CALCULATE INTERACTIONS *
906 **************************/
908 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
910 /* Compute parameters for interactions between i and j atoms */
911 qq00 = _fjsp_mul_v2r8(iq0,jq0);
912 gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
914 /* EWALD ELECTROSTATICS */
916 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
917 ewrt = _fjsp_mul_v2r8(r00,ewtabscale);
918 itab_tmp = _fjsp_dtox_v2r8(ewrt);
919 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
920 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
922 gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
923 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
924 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
926 /* LENNARD-JONES DISPERSION/REPULSION */
928 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
929 fvdw = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
931 fscal = _fjsp_add_v2r8(felec,fvdw);
933 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
935 /* Update vectorial force */
936 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
937 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
938 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
940 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
941 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
942 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
944 /**************************
945 * CALCULATE INTERACTIONS *
946 **************************/
948 r10 = _fjsp_mul_v2r8(rsq10,rinv10);
950 /* Compute parameters for interactions between i and j atoms */
951 qq10 = _fjsp_mul_v2r8(iq1,jq0);
953 /* EWALD ELECTROSTATICS */
955 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
956 ewrt = _fjsp_mul_v2r8(r10,ewtabscale);
957 itab_tmp = _fjsp_dtox_v2r8(ewrt);
958 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
959 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
961 gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
962 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
963 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
967 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
969 /* Update vectorial force */
970 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
971 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
972 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
974 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
975 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
976 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
978 /**************************
979 * CALCULATE INTERACTIONS *
980 **************************/
982 r20 = _fjsp_mul_v2r8(rsq20,rinv20);
984 /* Compute parameters for interactions between i and j atoms */
985 qq20 = _fjsp_mul_v2r8(iq2,jq0);
987 /* EWALD ELECTROSTATICS */
989 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
990 ewrt = _fjsp_mul_v2r8(r20,ewtabscale);
991 itab_tmp = _fjsp_dtox_v2r8(ewrt);
992 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
993 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
995 gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
996 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
997 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
1001 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1003 /* Update vectorial force */
1004 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
1005 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1006 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1008 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1009 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1010 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1012 gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1014 /* Inner loop uses 127 flops */
1017 /* End of innermost loop */
1019 gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1020 f+i_coord_offset,fshift+i_shift_offset);
1022 /* Increment number of inner iterations */
1023 inneriter += j_index_end - j_index_start;
1025 /* Outer loop uses 18 flops */
1028 /* Increment number of outer iterations */
1031 /* Update outer/inner flops */
1033 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*127);