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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_ElecEw_VdwLJ_GeomW3P1_VF_sparc64_hpc_ace_double
51 * Electrostatics interaction: Ewald
52 * VdW interaction: LennardJones
53 * Geometry: Water3-Particle
54 * Calculate force/pot: PotentialAndForce
57 nb_kernel_ElecEw_VdwLJ_GeomW3P1_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 _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
88 _fjsp_v2r8 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
89 _fjsp_v2r8 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
90 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
93 _fjsp_v2r8 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
96 _fjsp_v2r8 one_sixth = gmx_fjsp_set1_v2r8(1.0/6.0);
97 _fjsp_v2r8 one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
98 _fjsp_v2r8 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
101 _fjsp_v2r8 dummy_mask,cutoff_mask;
102 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
103 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
104 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
111 jindex = nlist->jindex;
113 shiftidx = nlist->shift;
115 shiftvec = fr->shift_vec[0];
116 fshift = fr->fshift[0];
117 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
118 charge = mdatoms->chargeA;
119 nvdwtype = fr->ntype;
121 vdwtype = mdatoms->typeA;
123 sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
124 ewtab = fr->ic->tabq_coul_FDV0;
125 ewtabscale = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
126 ewtabhalfspace = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
128 /* Setup water-specific parameters */
129 inr = nlist->iinr[0];
130 iq0 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
131 iq1 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
132 iq2 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
133 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
135 /* Avoid stupid compiler warnings */
143 /* Start outer loop over neighborlists */
144 for(iidx=0; iidx<nri; iidx++)
146 /* Load shift vector for this list */
147 i_shift_offset = DIM*shiftidx[iidx];
149 /* Load limits for loop over neighbors */
150 j_index_start = jindex[iidx];
151 j_index_end = jindex[iidx+1];
153 /* Get outer coordinate index */
155 i_coord_offset = DIM*inr;
157 /* Load i particle coords and add shift vector */
158 gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
159 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
161 fix0 = _fjsp_setzero_v2r8();
162 fiy0 = _fjsp_setzero_v2r8();
163 fiz0 = _fjsp_setzero_v2r8();
164 fix1 = _fjsp_setzero_v2r8();
165 fiy1 = _fjsp_setzero_v2r8();
166 fiz1 = _fjsp_setzero_v2r8();
167 fix2 = _fjsp_setzero_v2r8();
168 fiy2 = _fjsp_setzero_v2r8();
169 fiz2 = _fjsp_setzero_v2r8();
171 /* Reset potential sums */
172 velecsum = _fjsp_setzero_v2r8();
173 vvdwsum = _fjsp_setzero_v2r8();
175 /* Start inner kernel loop */
176 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
179 /* Get j neighbor index, and coordinate index */
182 j_coord_offsetA = DIM*jnrA;
183 j_coord_offsetB = DIM*jnrB;
185 /* load j atom coordinates */
186 gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
189 /* Calculate displacement vector */
190 dx00 = _fjsp_sub_v2r8(ix0,jx0);
191 dy00 = _fjsp_sub_v2r8(iy0,jy0);
192 dz00 = _fjsp_sub_v2r8(iz0,jz0);
193 dx10 = _fjsp_sub_v2r8(ix1,jx0);
194 dy10 = _fjsp_sub_v2r8(iy1,jy0);
195 dz10 = _fjsp_sub_v2r8(iz1,jz0);
196 dx20 = _fjsp_sub_v2r8(ix2,jx0);
197 dy20 = _fjsp_sub_v2r8(iy2,jy0);
198 dz20 = _fjsp_sub_v2r8(iz2,jz0);
200 /* Calculate squared distance and things based on it */
201 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
202 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
203 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
205 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
206 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
207 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
209 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
210 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
211 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
213 /* Load parameters for j particles */
214 jq0 = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
215 vdwjidx0A = 2*vdwtype[jnrA+0];
216 vdwjidx0B = 2*vdwtype[jnrB+0];
218 fjx0 = _fjsp_setzero_v2r8();
219 fjy0 = _fjsp_setzero_v2r8();
220 fjz0 = _fjsp_setzero_v2r8();
222 /**************************
223 * CALCULATE INTERACTIONS *
224 **************************/
226 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
228 /* Compute parameters for interactions between i and j atoms */
229 qq00 = _fjsp_mul_v2r8(iq0,jq0);
230 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
231 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
233 /* EWALD ELECTROSTATICS */
235 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
236 ewrt = _fjsp_mul_v2r8(r00,ewtabscale);
237 itab_tmp = _fjsp_dtox_v2r8(ewrt);
238 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
239 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
241 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
242 ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
243 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
244 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
245 ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
246 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
247 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
248 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
249 velec = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(rinv00,velec));
250 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
252 /* LENNARD-JONES DISPERSION/REPULSION */
254 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
255 vvdw6 = _fjsp_mul_v2r8(c6_00,rinvsix);
256 vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
257 vvdw = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
258 fvdw = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
260 /* Update potential sum for this i atom from the interaction with this j atom. */
261 velecsum = _fjsp_add_v2r8(velecsum,velec);
262 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
264 fscal = _fjsp_add_v2r8(felec,fvdw);
266 /* Update vectorial force */
267 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
268 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
269 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
271 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
272 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
273 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
275 /**************************
276 * CALCULATE INTERACTIONS *
277 **************************/
279 r10 = _fjsp_mul_v2r8(rsq10,rinv10);
281 /* Compute parameters for interactions between i and j atoms */
282 qq10 = _fjsp_mul_v2r8(iq1,jq0);
284 /* EWALD ELECTROSTATICS */
286 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
287 ewrt = _fjsp_mul_v2r8(r10,ewtabscale);
288 itab_tmp = _fjsp_dtox_v2r8(ewrt);
289 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
290 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
292 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
293 ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
294 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
295 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
296 ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
297 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
298 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
299 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
300 velec = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(rinv10,velec));
301 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
303 /* Update potential sum for this i atom from the interaction with this j atom. */
304 velecsum = _fjsp_add_v2r8(velecsum,velec);
308 /* Update vectorial force */
309 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
310 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
311 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
313 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
314 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
315 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
317 /**************************
318 * CALCULATE INTERACTIONS *
319 **************************/
321 r20 = _fjsp_mul_v2r8(rsq20,rinv20);
323 /* Compute parameters for interactions between i and j atoms */
324 qq20 = _fjsp_mul_v2r8(iq2,jq0);
326 /* EWALD ELECTROSTATICS */
328 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
329 ewrt = _fjsp_mul_v2r8(r20,ewtabscale);
330 itab_tmp = _fjsp_dtox_v2r8(ewrt);
331 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
332 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
334 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
335 ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
336 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
337 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
338 ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
339 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
340 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
341 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
342 velec = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(rinv20,velec));
343 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
345 /* Update potential sum for this i atom from the interaction with this j atom. */
346 velecsum = _fjsp_add_v2r8(velecsum,velec);
350 /* Update vectorial force */
351 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
352 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
353 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
355 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
356 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
357 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
359 gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
361 /* Inner loop uses 147 flops */
368 j_coord_offsetA = DIM*jnrA;
370 /* load j atom coordinates */
371 gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
374 /* Calculate displacement vector */
375 dx00 = _fjsp_sub_v2r8(ix0,jx0);
376 dy00 = _fjsp_sub_v2r8(iy0,jy0);
377 dz00 = _fjsp_sub_v2r8(iz0,jz0);
378 dx10 = _fjsp_sub_v2r8(ix1,jx0);
379 dy10 = _fjsp_sub_v2r8(iy1,jy0);
380 dz10 = _fjsp_sub_v2r8(iz1,jz0);
381 dx20 = _fjsp_sub_v2r8(ix2,jx0);
382 dy20 = _fjsp_sub_v2r8(iy2,jy0);
383 dz20 = _fjsp_sub_v2r8(iz2,jz0);
385 /* Calculate squared distance and things based on it */
386 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
387 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
388 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
390 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
391 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
392 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
394 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
395 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
396 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
398 /* Load parameters for j particles */
399 jq0 = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
400 vdwjidx0A = 2*vdwtype[jnrA+0];
402 fjx0 = _fjsp_setzero_v2r8();
403 fjy0 = _fjsp_setzero_v2r8();
404 fjz0 = _fjsp_setzero_v2r8();
406 /**************************
407 * CALCULATE INTERACTIONS *
408 **************************/
410 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
412 /* Compute parameters for interactions between i and j atoms */
413 qq00 = _fjsp_mul_v2r8(iq0,jq0);
414 gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
416 /* EWALD ELECTROSTATICS */
418 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
419 ewrt = _fjsp_mul_v2r8(r00,ewtabscale);
420 itab_tmp = _fjsp_dtox_v2r8(ewrt);
421 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
422 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
424 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
425 ewtabD = _fjsp_setzero_v2r8();
426 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
427 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
428 ewtabFn = _fjsp_setzero_v2r8();
429 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
430 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
431 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
432 velec = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(rinv00,velec));
433 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
435 /* LENNARD-JONES DISPERSION/REPULSION */
437 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
438 vvdw6 = _fjsp_mul_v2r8(c6_00,rinvsix);
439 vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
440 vvdw = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
441 fvdw = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
443 /* Update potential sum for this i atom from the interaction with this j atom. */
444 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
445 velecsum = _fjsp_add_v2r8(velecsum,velec);
446 vvdw = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
447 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
449 fscal = _fjsp_add_v2r8(felec,fvdw);
451 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
453 /* Update vectorial force */
454 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
455 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
456 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
458 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
459 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
460 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
462 /**************************
463 * CALCULATE INTERACTIONS *
464 **************************/
466 r10 = _fjsp_mul_v2r8(rsq10,rinv10);
468 /* Compute parameters for interactions between i and j atoms */
469 qq10 = _fjsp_mul_v2r8(iq1,jq0);
471 /* EWALD ELECTROSTATICS */
473 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
474 ewrt = _fjsp_mul_v2r8(r10,ewtabscale);
475 itab_tmp = _fjsp_dtox_v2r8(ewrt);
476 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
477 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
479 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
480 ewtabD = _fjsp_setzero_v2r8();
481 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
482 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
483 ewtabFn = _fjsp_setzero_v2r8();
484 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
485 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
486 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
487 velec = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(rinv10,velec));
488 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
490 /* Update potential sum for this i atom from the interaction with this j atom. */
491 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
492 velecsum = _fjsp_add_v2r8(velecsum,velec);
496 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
498 /* Update vectorial force */
499 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
500 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
501 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
503 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
504 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
505 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
507 /**************************
508 * CALCULATE INTERACTIONS *
509 **************************/
511 r20 = _fjsp_mul_v2r8(rsq20,rinv20);
513 /* Compute parameters for interactions between i and j atoms */
514 qq20 = _fjsp_mul_v2r8(iq2,jq0);
516 /* EWALD ELECTROSTATICS */
518 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
519 ewrt = _fjsp_mul_v2r8(r20,ewtabscale);
520 itab_tmp = _fjsp_dtox_v2r8(ewrt);
521 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
522 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
524 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
525 ewtabD = _fjsp_setzero_v2r8();
526 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
527 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
528 ewtabFn = _fjsp_setzero_v2r8();
529 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
530 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
531 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
532 velec = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(rinv20,velec));
533 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
535 /* Update potential sum for this i atom from the interaction with this j atom. */
536 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
537 velecsum = _fjsp_add_v2r8(velecsum,velec);
541 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
543 /* Update vectorial force */
544 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
545 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
546 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
548 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
549 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
550 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
552 gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
554 /* Inner loop uses 147 flops */
557 /* End of innermost loop */
559 gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
560 f+i_coord_offset,fshift+i_shift_offset);
563 /* Update potential energies */
564 gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
565 gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
567 /* Increment number of inner iterations */
568 inneriter += j_index_end - j_index_start;
570 /* Outer loop uses 20 flops */
573 /* Increment number of outer iterations */
576 /* Update outer/inner flops */
578 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*147);
581 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJ_GeomW3P1_F_sparc64_hpc_ace_double
582 * Electrostatics interaction: Ewald
583 * VdW interaction: LennardJones
584 * Geometry: Water3-Particle
585 * Calculate force/pot: Force
588 nb_kernel_ElecEw_VdwLJ_GeomW3P1_F_sparc64_hpc_ace_double
589 (t_nblist * gmx_restrict nlist,
590 rvec * gmx_restrict xx,
591 rvec * gmx_restrict ff,
592 t_forcerec * gmx_restrict fr,
593 t_mdatoms * gmx_restrict mdatoms,
594 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
595 t_nrnb * gmx_restrict nrnb)
597 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
598 * just 0 for non-waters.
599 * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
600 * jnr indices corresponding to data put in the four positions in the SIMD register.
602 int i_shift_offset,i_coord_offset,outeriter,inneriter;
603 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
605 int j_coord_offsetA,j_coord_offsetB;
606 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
608 real *shiftvec,*fshift,*x,*f;
609 _fjsp_v2r8 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
611 _fjsp_v2r8 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
613 _fjsp_v2r8 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
615 _fjsp_v2r8 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
616 int vdwjidx0A,vdwjidx0B;
617 _fjsp_v2r8 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
618 _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
619 _fjsp_v2r8 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
620 _fjsp_v2r8 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
621 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
624 _fjsp_v2r8 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
627 _fjsp_v2r8 one_sixth = gmx_fjsp_set1_v2r8(1.0/6.0);
628 _fjsp_v2r8 one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
629 _fjsp_v2r8 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
632 _fjsp_v2r8 dummy_mask,cutoff_mask;
633 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
634 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
635 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
642 jindex = nlist->jindex;
644 shiftidx = nlist->shift;
646 shiftvec = fr->shift_vec[0];
647 fshift = fr->fshift[0];
648 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
649 charge = mdatoms->chargeA;
650 nvdwtype = fr->ntype;
652 vdwtype = mdatoms->typeA;
654 sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
655 ewtab = fr->ic->tabq_coul_F;
656 ewtabscale = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
657 ewtabhalfspace = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
659 /* Setup water-specific parameters */
660 inr = nlist->iinr[0];
661 iq0 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
662 iq1 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
663 iq2 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
664 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
666 /* Avoid stupid compiler warnings */
674 /* Start outer loop over neighborlists */
675 for(iidx=0; iidx<nri; iidx++)
677 /* Load shift vector for this list */
678 i_shift_offset = DIM*shiftidx[iidx];
680 /* Load limits for loop over neighbors */
681 j_index_start = jindex[iidx];
682 j_index_end = jindex[iidx+1];
684 /* Get outer coordinate index */
686 i_coord_offset = DIM*inr;
688 /* Load i particle coords and add shift vector */
689 gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
690 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
692 fix0 = _fjsp_setzero_v2r8();
693 fiy0 = _fjsp_setzero_v2r8();
694 fiz0 = _fjsp_setzero_v2r8();
695 fix1 = _fjsp_setzero_v2r8();
696 fiy1 = _fjsp_setzero_v2r8();
697 fiz1 = _fjsp_setzero_v2r8();
698 fix2 = _fjsp_setzero_v2r8();
699 fiy2 = _fjsp_setzero_v2r8();
700 fiz2 = _fjsp_setzero_v2r8();
702 /* Start inner kernel loop */
703 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
706 /* Get j neighbor index, and coordinate index */
709 j_coord_offsetA = DIM*jnrA;
710 j_coord_offsetB = DIM*jnrB;
712 /* load j atom coordinates */
713 gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
716 /* Calculate displacement vector */
717 dx00 = _fjsp_sub_v2r8(ix0,jx0);
718 dy00 = _fjsp_sub_v2r8(iy0,jy0);
719 dz00 = _fjsp_sub_v2r8(iz0,jz0);
720 dx10 = _fjsp_sub_v2r8(ix1,jx0);
721 dy10 = _fjsp_sub_v2r8(iy1,jy0);
722 dz10 = _fjsp_sub_v2r8(iz1,jz0);
723 dx20 = _fjsp_sub_v2r8(ix2,jx0);
724 dy20 = _fjsp_sub_v2r8(iy2,jy0);
725 dz20 = _fjsp_sub_v2r8(iz2,jz0);
727 /* Calculate squared distance and things based on it */
728 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
729 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
730 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
732 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
733 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
734 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
736 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
737 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
738 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
740 /* Load parameters for j particles */
741 jq0 = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
742 vdwjidx0A = 2*vdwtype[jnrA+0];
743 vdwjidx0B = 2*vdwtype[jnrB+0];
745 fjx0 = _fjsp_setzero_v2r8();
746 fjy0 = _fjsp_setzero_v2r8();
747 fjz0 = _fjsp_setzero_v2r8();
749 /**************************
750 * CALCULATE INTERACTIONS *
751 **************************/
753 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
755 /* Compute parameters for interactions between i and j atoms */
756 qq00 = _fjsp_mul_v2r8(iq0,jq0);
757 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
758 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
760 /* EWALD ELECTROSTATICS */
762 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
763 ewrt = _fjsp_mul_v2r8(r00,ewtabscale);
764 itab_tmp = _fjsp_dtox_v2r8(ewrt);
765 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
766 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
768 gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
770 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
771 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
773 /* LENNARD-JONES DISPERSION/REPULSION */
775 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
776 fvdw = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
778 fscal = _fjsp_add_v2r8(felec,fvdw);
780 /* Update vectorial force */
781 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
782 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
783 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
785 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
786 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
787 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
789 /**************************
790 * CALCULATE INTERACTIONS *
791 **************************/
793 r10 = _fjsp_mul_v2r8(rsq10,rinv10);
795 /* Compute parameters for interactions between i and j atoms */
796 qq10 = _fjsp_mul_v2r8(iq1,jq0);
798 /* EWALD ELECTROSTATICS */
800 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
801 ewrt = _fjsp_mul_v2r8(r10,ewtabscale);
802 itab_tmp = _fjsp_dtox_v2r8(ewrt);
803 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
804 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
806 gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
808 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
809 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
813 /* Update vectorial force */
814 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
815 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
816 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
818 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
819 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
820 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
822 /**************************
823 * CALCULATE INTERACTIONS *
824 **************************/
826 r20 = _fjsp_mul_v2r8(rsq20,rinv20);
828 /* Compute parameters for interactions between i and j atoms */
829 qq20 = _fjsp_mul_v2r8(iq2,jq0);
831 /* EWALD ELECTROSTATICS */
833 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
834 ewrt = _fjsp_mul_v2r8(r20,ewtabscale);
835 itab_tmp = _fjsp_dtox_v2r8(ewrt);
836 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
837 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
839 gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
841 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
842 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
846 /* Update vectorial force */
847 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
848 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
849 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
851 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
852 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
853 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
855 gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
857 /* Inner loop uses 127 flops */
864 j_coord_offsetA = DIM*jnrA;
866 /* load j atom coordinates */
867 gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
870 /* Calculate displacement vector */
871 dx00 = _fjsp_sub_v2r8(ix0,jx0);
872 dy00 = _fjsp_sub_v2r8(iy0,jy0);
873 dz00 = _fjsp_sub_v2r8(iz0,jz0);
874 dx10 = _fjsp_sub_v2r8(ix1,jx0);
875 dy10 = _fjsp_sub_v2r8(iy1,jy0);
876 dz10 = _fjsp_sub_v2r8(iz1,jz0);
877 dx20 = _fjsp_sub_v2r8(ix2,jx0);
878 dy20 = _fjsp_sub_v2r8(iy2,jy0);
879 dz20 = _fjsp_sub_v2r8(iz2,jz0);
881 /* Calculate squared distance and things based on it */
882 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
883 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
884 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
886 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
887 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
888 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
890 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
891 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
892 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
894 /* Load parameters for j particles */
895 jq0 = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
896 vdwjidx0A = 2*vdwtype[jnrA+0];
898 fjx0 = _fjsp_setzero_v2r8();
899 fjy0 = _fjsp_setzero_v2r8();
900 fjz0 = _fjsp_setzero_v2r8();
902 /**************************
903 * CALCULATE INTERACTIONS *
904 **************************/
906 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
908 /* Compute parameters for interactions between i and j atoms */
909 qq00 = _fjsp_mul_v2r8(iq0,jq0);
910 gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
912 /* EWALD ELECTROSTATICS */
914 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
915 ewrt = _fjsp_mul_v2r8(r00,ewtabscale);
916 itab_tmp = _fjsp_dtox_v2r8(ewrt);
917 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
918 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
920 gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
921 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
922 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
924 /* LENNARD-JONES DISPERSION/REPULSION */
926 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
927 fvdw = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
929 fscal = _fjsp_add_v2r8(felec,fvdw);
931 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
933 /* Update vectorial force */
934 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
935 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
936 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
938 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
939 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
940 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
942 /**************************
943 * CALCULATE INTERACTIONS *
944 **************************/
946 r10 = _fjsp_mul_v2r8(rsq10,rinv10);
948 /* Compute parameters for interactions between i and j atoms */
949 qq10 = _fjsp_mul_v2r8(iq1,jq0);
951 /* EWALD ELECTROSTATICS */
953 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
954 ewrt = _fjsp_mul_v2r8(r10,ewtabscale);
955 itab_tmp = _fjsp_dtox_v2r8(ewrt);
956 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
957 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
959 gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
960 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
961 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
965 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
967 /* Update vectorial force */
968 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
969 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
970 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
972 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
973 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
974 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
976 /**************************
977 * CALCULATE INTERACTIONS *
978 **************************/
980 r20 = _fjsp_mul_v2r8(rsq20,rinv20);
982 /* Compute parameters for interactions between i and j atoms */
983 qq20 = _fjsp_mul_v2r8(iq2,jq0);
985 /* EWALD ELECTROSTATICS */
987 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
988 ewrt = _fjsp_mul_v2r8(r20,ewtabscale);
989 itab_tmp = _fjsp_dtox_v2r8(ewrt);
990 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
991 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
993 gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
994 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
995 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
999 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1001 /* Update vectorial force */
1002 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
1003 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1004 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1006 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1007 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1008 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1010 gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1012 /* Inner loop uses 127 flops */
1015 /* End of innermost loop */
1017 gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1018 f+i_coord_offset,fshift+i_shift_offset);
1020 /* Increment number of inner iterations */
1021 inneriter += j_index_end - j_index_start;
1023 /* Outer loop uses 18 flops */
1026 /* Increment number of outer iterations */
1029 /* Update outer/inner flops */
1031 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*127);