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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 "gromacs/legacyheaders/types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "gromacs/legacyheaders/nrnb.h"
47 #include "kernelutil_sparc64_hpc_ace_double.h"
50 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJ_GeomW4P1_VF_sparc64_hpc_ace_double
51 * Electrostatics interaction: Ewald
52 * VdW interaction: LennardJones
53 * Geometry: Water4-Particle
54 * Calculate force/pot: PotentialAndForce
57 nb_kernel_ElecEw_VdwLJ_GeomW4P1_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;
86 _fjsp_v2r8 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
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 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
93 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
96 _fjsp_v2r8 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
99 _fjsp_v2r8 one_sixth = gmx_fjsp_set1_v2r8(1.0/6.0);
100 _fjsp_v2r8 one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
101 _fjsp_v2r8 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
104 _fjsp_v2r8 dummy_mask,cutoff_mask;
105 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
106 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
107 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
114 jindex = nlist->jindex;
116 shiftidx = nlist->shift;
118 shiftvec = fr->shift_vec[0];
119 fshift = fr->fshift[0];
120 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
121 charge = mdatoms->chargeA;
122 nvdwtype = fr->ntype;
124 vdwtype = mdatoms->typeA;
126 sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
127 ewtab = fr->ic->tabq_coul_FDV0;
128 ewtabscale = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
129 ewtabhalfspace = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
131 /* Setup water-specific parameters */
132 inr = nlist->iinr[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 iq3 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
136 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
138 /* Avoid stupid compiler warnings */
146 /* Start outer loop over neighborlists */
147 for(iidx=0; iidx<nri; iidx++)
149 /* Load shift vector for this list */
150 i_shift_offset = DIM*shiftidx[iidx];
152 /* Load limits for loop over neighbors */
153 j_index_start = jindex[iidx];
154 j_index_end = jindex[iidx+1];
156 /* Get outer coordinate index */
158 i_coord_offset = DIM*inr;
160 /* Load i particle coords and add shift vector */
161 gmx_fjsp_load_shift_and_4rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
162 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
164 fix0 = _fjsp_setzero_v2r8();
165 fiy0 = _fjsp_setzero_v2r8();
166 fiz0 = _fjsp_setzero_v2r8();
167 fix1 = _fjsp_setzero_v2r8();
168 fiy1 = _fjsp_setzero_v2r8();
169 fiz1 = _fjsp_setzero_v2r8();
170 fix2 = _fjsp_setzero_v2r8();
171 fiy2 = _fjsp_setzero_v2r8();
172 fiz2 = _fjsp_setzero_v2r8();
173 fix3 = _fjsp_setzero_v2r8();
174 fiy3 = _fjsp_setzero_v2r8();
175 fiz3 = _fjsp_setzero_v2r8();
177 /* Reset potential sums */
178 velecsum = _fjsp_setzero_v2r8();
179 vvdwsum = _fjsp_setzero_v2r8();
181 /* Start inner kernel loop */
182 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
185 /* Get j neighbor index, and coordinate index */
188 j_coord_offsetA = DIM*jnrA;
189 j_coord_offsetB = DIM*jnrB;
191 /* load j atom coordinates */
192 gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
195 /* Calculate displacement vector */
196 dx00 = _fjsp_sub_v2r8(ix0,jx0);
197 dy00 = _fjsp_sub_v2r8(iy0,jy0);
198 dz00 = _fjsp_sub_v2r8(iz0,jz0);
199 dx10 = _fjsp_sub_v2r8(ix1,jx0);
200 dy10 = _fjsp_sub_v2r8(iy1,jy0);
201 dz10 = _fjsp_sub_v2r8(iz1,jz0);
202 dx20 = _fjsp_sub_v2r8(ix2,jx0);
203 dy20 = _fjsp_sub_v2r8(iy2,jy0);
204 dz20 = _fjsp_sub_v2r8(iz2,jz0);
205 dx30 = _fjsp_sub_v2r8(ix3,jx0);
206 dy30 = _fjsp_sub_v2r8(iy3,jy0);
207 dz30 = _fjsp_sub_v2r8(iz3,jz0);
209 /* Calculate squared distance and things based on it */
210 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
211 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
212 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
213 rsq30 = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
215 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
216 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
217 rinv30 = gmx_fjsp_invsqrt_v2r8(rsq30);
219 rinvsq00 = gmx_fjsp_inv_v2r8(rsq00);
220 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
221 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
222 rinvsq30 = _fjsp_mul_v2r8(rinv30,rinv30);
224 /* Load parameters for j particles */
225 jq0 = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
226 vdwjidx0A = 2*vdwtype[jnrA+0];
227 vdwjidx0B = 2*vdwtype[jnrB+0];
229 fjx0 = _fjsp_setzero_v2r8();
230 fjy0 = _fjsp_setzero_v2r8();
231 fjz0 = _fjsp_setzero_v2r8();
233 /**************************
234 * CALCULATE INTERACTIONS *
235 **************************/
237 /* Compute parameters for interactions between i and j atoms */
238 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
239 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
241 /* LENNARD-JONES DISPERSION/REPULSION */
243 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
244 vvdw6 = _fjsp_mul_v2r8(c6_00,rinvsix);
245 vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
246 vvdw = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
247 fvdw = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
249 /* Update potential sum for this i atom from the interaction with this j atom. */
250 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
254 /* Update vectorial force */
255 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
256 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
257 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
259 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
260 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
261 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
263 /**************************
264 * CALCULATE INTERACTIONS *
265 **************************/
267 r10 = _fjsp_mul_v2r8(rsq10,rinv10);
269 /* Compute parameters for interactions between i and j atoms */
270 qq10 = _fjsp_mul_v2r8(iq1,jq0);
272 /* EWALD ELECTROSTATICS */
274 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
275 ewrt = _fjsp_mul_v2r8(r10,ewtabscale);
276 itab_tmp = _fjsp_dtox_v2r8(ewrt);
277 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
278 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
280 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
281 ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
282 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
283 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
284 ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
285 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
286 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
287 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
288 velec = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(rinv10,velec));
289 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
291 /* Update potential sum for this i atom from the interaction with this j atom. */
292 velecsum = _fjsp_add_v2r8(velecsum,velec);
296 /* Update vectorial force */
297 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
298 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
299 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
301 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
302 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
303 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
305 /**************************
306 * CALCULATE INTERACTIONS *
307 **************************/
309 r20 = _fjsp_mul_v2r8(rsq20,rinv20);
311 /* Compute parameters for interactions between i and j atoms */
312 qq20 = _fjsp_mul_v2r8(iq2,jq0);
314 /* EWALD ELECTROSTATICS */
316 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
317 ewrt = _fjsp_mul_v2r8(r20,ewtabscale);
318 itab_tmp = _fjsp_dtox_v2r8(ewrt);
319 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
320 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
322 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
323 ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
324 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
325 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
326 ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
327 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
328 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
329 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
330 velec = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(rinv20,velec));
331 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
333 /* Update potential sum for this i atom from the interaction with this j atom. */
334 velecsum = _fjsp_add_v2r8(velecsum,velec);
338 /* Update vectorial force */
339 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
340 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
341 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
343 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
344 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
345 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
347 /**************************
348 * CALCULATE INTERACTIONS *
349 **************************/
351 r30 = _fjsp_mul_v2r8(rsq30,rinv30);
353 /* Compute parameters for interactions between i and j atoms */
354 qq30 = _fjsp_mul_v2r8(iq3,jq0);
356 /* EWALD ELECTROSTATICS */
358 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
359 ewrt = _fjsp_mul_v2r8(r30,ewtabscale);
360 itab_tmp = _fjsp_dtox_v2r8(ewrt);
361 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
362 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
364 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
365 ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
366 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
367 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
368 ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
369 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
370 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
371 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
372 velec = _fjsp_mul_v2r8(qq30,_fjsp_sub_v2r8(rinv30,velec));
373 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq30,rinv30),_fjsp_sub_v2r8(rinvsq30,felec));
375 /* Update potential sum for this i atom from the interaction with this j atom. */
376 velecsum = _fjsp_add_v2r8(velecsum,velec);
380 /* Update vectorial force */
381 fix3 = _fjsp_madd_v2r8(dx30,fscal,fix3);
382 fiy3 = _fjsp_madd_v2r8(dy30,fscal,fiy3);
383 fiz3 = _fjsp_madd_v2r8(dz30,fscal,fiz3);
385 fjx0 = _fjsp_madd_v2r8(dx30,fscal,fjx0);
386 fjy0 = _fjsp_madd_v2r8(dy30,fscal,fjy0);
387 fjz0 = _fjsp_madd_v2r8(dz30,fscal,fjz0);
389 gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
391 /* Inner loop uses 170 flops */
398 j_coord_offsetA = DIM*jnrA;
400 /* load j atom coordinates */
401 gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
404 /* Calculate displacement vector */
405 dx00 = _fjsp_sub_v2r8(ix0,jx0);
406 dy00 = _fjsp_sub_v2r8(iy0,jy0);
407 dz00 = _fjsp_sub_v2r8(iz0,jz0);
408 dx10 = _fjsp_sub_v2r8(ix1,jx0);
409 dy10 = _fjsp_sub_v2r8(iy1,jy0);
410 dz10 = _fjsp_sub_v2r8(iz1,jz0);
411 dx20 = _fjsp_sub_v2r8(ix2,jx0);
412 dy20 = _fjsp_sub_v2r8(iy2,jy0);
413 dz20 = _fjsp_sub_v2r8(iz2,jz0);
414 dx30 = _fjsp_sub_v2r8(ix3,jx0);
415 dy30 = _fjsp_sub_v2r8(iy3,jy0);
416 dz30 = _fjsp_sub_v2r8(iz3,jz0);
418 /* Calculate squared distance and things based on it */
419 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
420 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
421 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
422 rsq30 = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
424 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
425 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
426 rinv30 = gmx_fjsp_invsqrt_v2r8(rsq30);
428 rinvsq00 = gmx_fjsp_inv_v2r8(rsq00);
429 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
430 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
431 rinvsq30 = _fjsp_mul_v2r8(rinv30,rinv30);
433 /* Load parameters for j particles */
434 jq0 = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
435 vdwjidx0A = 2*vdwtype[jnrA+0];
437 fjx0 = _fjsp_setzero_v2r8();
438 fjy0 = _fjsp_setzero_v2r8();
439 fjz0 = _fjsp_setzero_v2r8();
441 /**************************
442 * CALCULATE INTERACTIONS *
443 **************************/
445 /* Compute parameters for interactions between i and j atoms */
446 gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
448 /* LENNARD-JONES DISPERSION/REPULSION */
450 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
451 vvdw6 = _fjsp_mul_v2r8(c6_00,rinvsix);
452 vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
453 vvdw = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
454 fvdw = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
456 /* Update potential sum for this i atom from the interaction with this j atom. */
457 vvdw = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
458 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
462 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
464 /* Update vectorial force */
465 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
466 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
467 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
469 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
470 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
471 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
473 /**************************
474 * CALCULATE INTERACTIONS *
475 **************************/
477 r10 = _fjsp_mul_v2r8(rsq10,rinv10);
479 /* Compute parameters for interactions between i and j atoms */
480 qq10 = _fjsp_mul_v2r8(iq1,jq0);
482 /* EWALD ELECTROSTATICS */
484 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
485 ewrt = _fjsp_mul_v2r8(r10,ewtabscale);
486 itab_tmp = _fjsp_dtox_v2r8(ewrt);
487 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
488 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
490 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
491 ewtabD = _fjsp_setzero_v2r8();
492 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
493 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
494 ewtabFn = _fjsp_setzero_v2r8();
495 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
496 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
497 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
498 velec = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(rinv10,velec));
499 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
501 /* Update potential sum for this i atom from the interaction with this j atom. */
502 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
503 velecsum = _fjsp_add_v2r8(velecsum,velec);
507 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
509 /* Update vectorial force */
510 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
511 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
512 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
514 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
515 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
516 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
518 /**************************
519 * CALCULATE INTERACTIONS *
520 **************************/
522 r20 = _fjsp_mul_v2r8(rsq20,rinv20);
524 /* Compute parameters for interactions between i and j atoms */
525 qq20 = _fjsp_mul_v2r8(iq2,jq0);
527 /* EWALD ELECTROSTATICS */
529 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
530 ewrt = _fjsp_mul_v2r8(r20,ewtabscale);
531 itab_tmp = _fjsp_dtox_v2r8(ewrt);
532 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
533 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
535 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
536 ewtabD = _fjsp_setzero_v2r8();
537 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
538 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
539 ewtabFn = _fjsp_setzero_v2r8();
540 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
541 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
542 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
543 velec = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(rinv20,velec));
544 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
546 /* Update potential sum for this i atom from the interaction with this j atom. */
547 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
548 velecsum = _fjsp_add_v2r8(velecsum,velec);
552 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
554 /* Update vectorial force */
555 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
556 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
557 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
559 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
560 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
561 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
563 /**************************
564 * CALCULATE INTERACTIONS *
565 **************************/
567 r30 = _fjsp_mul_v2r8(rsq30,rinv30);
569 /* Compute parameters for interactions between i and j atoms */
570 qq30 = _fjsp_mul_v2r8(iq3,jq0);
572 /* EWALD ELECTROSTATICS */
574 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
575 ewrt = _fjsp_mul_v2r8(r30,ewtabscale);
576 itab_tmp = _fjsp_dtox_v2r8(ewrt);
577 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
578 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
580 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
581 ewtabD = _fjsp_setzero_v2r8();
582 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
583 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
584 ewtabFn = _fjsp_setzero_v2r8();
585 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
586 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
587 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
588 velec = _fjsp_mul_v2r8(qq30,_fjsp_sub_v2r8(rinv30,velec));
589 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq30,rinv30),_fjsp_sub_v2r8(rinvsq30,felec));
591 /* Update potential sum for this i atom from the interaction with this j atom. */
592 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
593 velecsum = _fjsp_add_v2r8(velecsum,velec);
597 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
599 /* Update vectorial force */
600 fix3 = _fjsp_madd_v2r8(dx30,fscal,fix3);
601 fiy3 = _fjsp_madd_v2r8(dy30,fscal,fiy3);
602 fiz3 = _fjsp_madd_v2r8(dz30,fscal,fiz3);
604 fjx0 = _fjsp_madd_v2r8(dx30,fscal,fjx0);
605 fjy0 = _fjsp_madd_v2r8(dy30,fscal,fjy0);
606 fjz0 = _fjsp_madd_v2r8(dz30,fscal,fjz0);
608 gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
610 /* Inner loop uses 170 flops */
613 /* End of innermost loop */
615 gmx_fjsp_update_iforce_4atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
616 f+i_coord_offset,fshift+i_shift_offset);
619 /* Update potential energies */
620 gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
621 gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
623 /* Increment number of inner iterations */
624 inneriter += j_index_end - j_index_start;
626 /* Outer loop uses 26 flops */
629 /* Increment number of outer iterations */
632 /* Update outer/inner flops */
634 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*170);
637 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJ_GeomW4P1_F_sparc64_hpc_ace_double
638 * Electrostatics interaction: Ewald
639 * VdW interaction: LennardJones
640 * Geometry: Water4-Particle
641 * Calculate force/pot: Force
644 nb_kernel_ElecEw_VdwLJ_GeomW4P1_F_sparc64_hpc_ace_double
645 (t_nblist * gmx_restrict nlist,
646 rvec * gmx_restrict xx,
647 rvec * gmx_restrict ff,
648 t_forcerec * gmx_restrict fr,
649 t_mdatoms * gmx_restrict mdatoms,
650 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
651 t_nrnb * gmx_restrict nrnb)
653 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
654 * just 0 for non-waters.
655 * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
656 * jnr indices corresponding to data put in the four positions in the SIMD register.
658 int i_shift_offset,i_coord_offset,outeriter,inneriter;
659 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
661 int j_coord_offsetA,j_coord_offsetB;
662 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
664 real *shiftvec,*fshift,*x,*f;
665 _fjsp_v2r8 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
667 _fjsp_v2r8 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
669 _fjsp_v2r8 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
671 _fjsp_v2r8 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
673 _fjsp_v2r8 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
674 int vdwjidx0A,vdwjidx0B;
675 _fjsp_v2r8 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
676 _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
677 _fjsp_v2r8 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
678 _fjsp_v2r8 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
679 _fjsp_v2r8 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
680 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
683 _fjsp_v2r8 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
686 _fjsp_v2r8 one_sixth = gmx_fjsp_set1_v2r8(1.0/6.0);
687 _fjsp_v2r8 one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
688 _fjsp_v2r8 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
691 _fjsp_v2r8 dummy_mask,cutoff_mask;
692 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
693 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
694 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
701 jindex = nlist->jindex;
703 shiftidx = nlist->shift;
705 shiftvec = fr->shift_vec[0];
706 fshift = fr->fshift[0];
707 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
708 charge = mdatoms->chargeA;
709 nvdwtype = fr->ntype;
711 vdwtype = mdatoms->typeA;
713 sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
714 ewtab = fr->ic->tabq_coul_F;
715 ewtabscale = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
716 ewtabhalfspace = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
718 /* Setup water-specific parameters */
719 inr = nlist->iinr[0];
720 iq1 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
721 iq2 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
722 iq3 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
723 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
725 /* Avoid stupid compiler warnings */
733 /* Start outer loop over neighborlists */
734 for(iidx=0; iidx<nri; iidx++)
736 /* Load shift vector for this list */
737 i_shift_offset = DIM*shiftidx[iidx];
739 /* Load limits for loop over neighbors */
740 j_index_start = jindex[iidx];
741 j_index_end = jindex[iidx+1];
743 /* Get outer coordinate index */
745 i_coord_offset = DIM*inr;
747 /* Load i particle coords and add shift vector */
748 gmx_fjsp_load_shift_and_4rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
749 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
751 fix0 = _fjsp_setzero_v2r8();
752 fiy0 = _fjsp_setzero_v2r8();
753 fiz0 = _fjsp_setzero_v2r8();
754 fix1 = _fjsp_setzero_v2r8();
755 fiy1 = _fjsp_setzero_v2r8();
756 fiz1 = _fjsp_setzero_v2r8();
757 fix2 = _fjsp_setzero_v2r8();
758 fiy2 = _fjsp_setzero_v2r8();
759 fiz2 = _fjsp_setzero_v2r8();
760 fix3 = _fjsp_setzero_v2r8();
761 fiy3 = _fjsp_setzero_v2r8();
762 fiz3 = _fjsp_setzero_v2r8();
764 /* Start inner kernel loop */
765 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
768 /* Get j neighbor index, and coordinate index */
771 j_coord_offsetA = DIM*jnrA;
772 j_coord_offsetB = DIM*jnrB;
774 /* load j atom coordinates */
775 gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
778 /* Calculate displacement vector */
779 dx00 = _fjsp_sub_v2r8(ix0,jx0);
780 dy00 = _fjsp_sub_v2r8(iy0,jy0);
781 dz00 = _fjsp_sub_v2r8(iz0,jz0);
782 dx10 = _fjsp_sub_v2r8(ix1,jx0);
783 dy10 = _fjsp_sub_v2r8(iy1,jy0);
784 dz10 = _fjsp_sub_v2r8(iz1,jz0);
785 dx20 = _fjsp_sub_v2r8(ix2,jx0);
786 dy20 = _fjsp_sub_v2r8(iy2,jy0);
787 dz20 = _fjsp_sub_v2r8(iz2,jz0);
788 dx30 = _fjsp_sub_v2r8(ix3,jx0);
789 dy30 = _fjsp_sub_v2r8(iy3,jy0);
790 dz30 = _fjsp_sub_v2r8(iz3,jz0);
792 /* Calculate squared distance and things based on it */
793 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
794 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
795 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
796 rsq30 = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
798 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
799 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
800 rinv30 = gmx_fjsp_invsqrt_v2r8(rsq30);
802 rinvsq00 = gmx_fjsp_inv_v2r8(rsq00);
803 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
804 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
805 rinvsq30 = _fjsp_mul_v2r8(rinv30,rinv30);
807 /* Load parameters for j particles */
808 jq0 = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
809 vdwjidx0A = 2*vdwtype[jnrA+0];
810 vdwjidx0B = 2*vdwtype[jnrB+0];
812 fjx0 = _fjsp_setzero_v2r8();
813 fjy0 = _fjsp_setzero_v2r8();
814 fjz0 = _fjsp_setzero_v2r8();
816 /**************************
817 * CALCULATE INTERACTIONS *
818 **************************/
820 /* Compute parameters for interactions between i and j atoms */
821 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
822 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
824 /* LENNARD-JONES DISPERSION/REPULSION */
826 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
827 fvdw = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
831 /* Update vectorial force */
832 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
833 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
834 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
836 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
837 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
838 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
840 /**************************
841 * CALCULATE INTERACTIONS *
842 **************************/
844 r10 = _fjsp_mul_v2r8(rsq10,rinv10);
846 /* Compute parameters for interactions between i and j atoms */
847 qq10 = _fjsp_mul_v2r8(iq1,jq0);
849 /* EWALD ELECTROSTATICS */
851 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
852 ewrt = _fjsp_mul_v2r8(r10,ewtabscale);
853 itab_tmp = _fjsp_dtox_v2r8(ewrt);
854 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
855 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
857 gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
859 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
860 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
864 /* Update vectorial force */
865 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
866 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
867 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
869 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
870 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
871 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
873 /**************************
874 * CALCULATE INTERACTIONS *
875 **************************/
877 r20 = _fjsp_mul_v2r8(rsq20,rinv20);
879 /* Compute parameters for interactions between i and j atoms */
880 qq20 = _fjsp_mul_v2r8(iq2,jq0);
882 /* EWALD ELECTROSTATICS */
884 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
885 ewrt = _fjsp_mul_v2r8(r20,ewtabscale);
886 itab_tmp = _fjsp_dtox_v2r8(ewrt);
887 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
888 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
890 gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
892 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
893 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
897 /* Update vectorial force */
898 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
899 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
900 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
902 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
903 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
904 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
906 /**************************
907 * CALCULATE INTERACTIONS *
908 **************************/
910 r30 = _fjsp_mul_v2r8(rsq30,rinv30);
912 /* Compute parameters for interactions between i and j atoms */
913 qq30 = _fjsp_mul_v2r8(iq3,jq0);
915 /* EWALD ELECTROSTATICS */
917 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
918 ewrt = _fjsp_mul_v2r8(r30,ewtabscale);
919 itab_tmp = _fjsp_dtox_v2r8(ewrt);
920 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
921 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
923 gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
925 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
926 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq30,rinv30),_fjsp_sub_v2r8(rinvsq30,felec));
930 /* Update vectorial force */
931 fix3 = _fjsp_madd_v2r8(dx30,fscal,fix3);
932 fiy3 = _fjsp_madd_v2r8(dy30,fscal,fiy3);
933 fiz3 = _fjsp_madd_v2r8(dz30,fscal,fiz3);
935 fjx0 = _fjsp_madd_v2r8(dx30,fscal,fjx0);
936 fjy0 = _fjsp_madd_v2r8(dy30,fscal,fjy0);
937 fjz0 = _fjsp_madd_v2r8(dz30,fscal,fjz0);
939 gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
941 /* Inner loop uses 150 flops */
948 j_coord_offsetA = DIM*jnrA;
950 /* load j atom coordinates */
951 gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
954 /* Calculate displacement vector */
955 dx00 = _fjsp_sub_v2r8(ix0,jx0);
956 dy00 = _fjsp_sub_v2r8(iy0,jy0);
957 dz00 = _fjsp_sub_v2r8(iz0,jz0);
958 dx10 = _fjsp_sub_v2r8(ix1,jx0);
959 dy10 = _fjsp_sub_v2r8(iy1,jy0);
960 dz10 = _fjsp_sub_v2r8(iz1,jz0);
961 dx20 = _fjsp_sub_v2r8(ix2,jx0);
962 dy20 = _fjsp_sub_v2r8(iy2,jy0);
963 dz20 = _fjsp_sub_v2r8(iz2,jz0);
964 dx30 = _fjsp_sub_v2r8(ix3,jx0);
965 dy30 = _fjsp_sub_v2r8(iy3,jy0);
966 dz30 = _fjsp_sub_v2r8(iz3,jz0);
968 /* Calculate squared distance and things based on it */
969 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
970 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
971 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
972 rsq30 = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
974 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
975 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
976 rinv30 = gmx_fjsp_invsqrt_v2r8(rsq30);
978 rinvsq00 = gmx_fjsp_inv_v2r8(rsq00);
979 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
980 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
981 rinvsq30 = _fjsp_mul_v2r8(rinv30,rinv30);
983 /* Load parameters for j particles */
984 jq0 = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
985 vdwjidx0A = 2*vdwtype[jnrA+0];
987 fjx0 = _fjsp_setzero_v2r8();
988 fjy0 = _fjsp_setzero_v2r8();
989 fjz0 = _fjsp_setzero_v2r8();
991 /**************************
992 * CALCULATE INTERACTIONS *
993 **************************/
995 /* Compute parameters for interactions between i and j atoms */
996 gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
998 /* LENNARD-JONES DISPERSION/REPULSION */
1000 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
1001 fvdw = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
1005 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1007 /* Update vectorial force */
1008 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
1009 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1010 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1012 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1013 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1014 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1016 /**************************
1017 * CALCULATE INTERACTIONS *
1018 **************************/
1020 r10 = _fjsp_mul_v2r8(rsq10,rinv10);
1022 /* Compute parameters for interactions between i and j atoms */
1023 qq10 = _fjsp_mul_v2r8(iq1,jq0);
1025 /* EWALD ELECTROSTATICS */
1027 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1028 ewrt = _fjsp_mul_v2r8(r10,ewtabscale);
1029 itab_tmp = _fjsp_dtox_v2r8(ewrt);
1030 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1031 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1033 gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
1034 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1035 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
1039 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1041 /* Update vectorial force */
1042 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
1043 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
1044 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
1046 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
1047 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
1048 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
1050 /**************************
1051 * CALCULATE INTERACTIONS *
1052 **************************/
1054 r20 = _fjsp_mul_v2r8(rsq20,rinv20);
1056 /* Compute parameters for interactions between i and j atoms */
1057 qq20 = _fjsp_mul_v2r8(iq2,jq0);
1059 /* EWALD ELECTROSTATICS */
1061 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1062 ewrt = _fjsp_mul_v2r8(r20,ewtabscale);
1063 itab_tmp = _fjsp_dtox_v2r8(ewrt);
1064 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1065 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1067 gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
1068 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1069 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
1073 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1075 /* Update vectorial force */
1076 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
1077 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1078 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1080 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1081 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1082 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1084 /**************************
1085 * CALCULATE INTERACTIONS *
1086 **************************/
1088 r30 = _fjsp_mul_v2r8(rsq30,rinv30);
1090 /* Compute parameters for interactions between i and j atoms */
1091 qq30 = _fjsp_mul_v2r8(iq3,jq0);
1093 /* EWALD ELECTROSTATICS */
1095 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1096 ewrt = _fjsp_mul_v2r8(r30,ewtabscale);
1097 itab_tmp = _fjsp_dtox_v2r8(ewrt);
1098 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1099 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1101 gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
1102 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1103 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq30,rinv30),_fjsp_sub_v2r8(rinvsq30,felec));
1107 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1109 /* Update vectorial force */
1110 fix3 = _fjsp_madd_v2r8(dx30,fscal,fix3);
1111 fiy3 = _fjsp_madd_v2r8(dy30,fscal,fiy3);
1112 fiz3 = _fjsp_madd_v2r8(dz30,fscal,fiz3);
1114 fjx0 = _fjsp_madd_v2r8(dx30,fscal,fjx0);
1115 fjy0 = _fjsp_madd_v2r8(dy30,fscal,fjy0);
1116 fjz0 = _fjsp_madd_v2r8(dz30,fscal,fjz0);
1118 gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1120 /* Inner loop uses 150 flops */
1123 /* End of innermost loop */
1125 gmx_fjsp_update_iforce_4atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1126 f+i_coord_offset,fshift+i_shift_offset);
1128 /* Increment number of inner iterations */
1129 inneriter += j_index_end - j_index_start;
1131 /* Outer loop uses 24 flops */
1134 /* Increment number of outer iterations */
1137 /* Update outer/inner flops */
1139 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*150);