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36 * Note: this file was generated by the GROMACS sparc64_hpc_ace_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
46 #include "gromacs/legacyheaders/vec.h"
49 #include "kernelutil_sparc64_hpc_ace_double.h"
52 * Gromacs nonbonded kernel: nb_kernel_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_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
417 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
419 /* EWALD ELECTROSTATICS */
421 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
422 ewrt = _fjsp_mul_v2r8(r00,ewtabscale);
423 itab_tmp = _fjsp_dtox_v2r8(ewrt);
424 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
425 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
427 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
428 ewtabD = _fjsp_setzero_v2r8();
429 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
430 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
431 ewtabFn = _fjsp_setzero_v2r8();
432 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
433 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
434 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
435 velec = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(rinv00,velec));
436 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
438 /* LENNARD-JONES DISPERSION/REPULSION */
440 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
441 vvdw6 = _fjsp_mul_v2r8(c6_00,rinvsix);
442 vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
443 vvdw = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
444 fvdw = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
446 /* Update potential sum for this i atom from the interaction with this j atom. */
447 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
448 velecsum = _fjsp_add_v2r8(velecsum,velec);
449 vvdw = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
450 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
452 fscal = _fjsp_add_v2r8(felec,fvdw);
454 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
456 /* Update vectorial force */
457 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
458 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
459 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
461 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
462 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
463 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
465 /**************************
466 * CALCULATE INTERACTIONS *
467 **************************/
469 r10 = _fjsp_mul_v2r8(rsq10,rinv10);
471 /* Compute parameters for interactions between i and j atoms */
472 qq10 = _fjsp_mul_v2r8(iq1,jq0);
474 /* EWALD ELECTROSTATICS */
476 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
477 ewrt = _fjsp_mul_v2r8(r10,ewtabscale);
478 itab_tmp = _fjsp_dtox_v2r8(ewrt);
479 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
480 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
482 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
483 ewtabD = _fjsp_setzero_v2r8();
484 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
485 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
486 ewtabFn = _fjsp_setzero_v2r8();
487 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
488 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
489 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
490 velec = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(rinv10,velec));
491 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
493 /* Update potential sum for this i atom from the interaction with this j atom. */
494 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
495 velecsum = _fjsp_add_v2r8(velecsum,velec);
499 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
501 /* Update vectorial force */
502 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
503 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
504 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
506 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
507 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
508 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
510 /**************************
511 * CALCULATE INTERACTIONS *
512 **************************/
514 r20 = _fjsp_mul_v2r8(rsq20,rinv20);
516 /* Compute parameters for interactions between i and j atoms */
517 qq20 = _fjsp_mul_v2r8(iq2,jq0);
519 /* EWALD ELECTROSTATICS */
521 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
522 ewrt = _fjsp_mul_v2r8(r20,ewtabscale);
523 itab_tmp = _fjsp_dtox_v2r8(ewrt);
524 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
525 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
527 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
528 ewtabD = _fjsp_setzero_v2r8();
529 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
530 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
531 ewtabFn = _fjsp_setzero_v2r8();
532 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
533 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
534 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
535 velec = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(rinv20,velec));
536 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
538 /* Update potential sum for this i atom from the interaction with this j atom. */
539 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
540 velecsum = _fjsp_add_v2r8(velecsum,velec);
544 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
546 /* Update vectorial force */
547 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
548 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
549 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
551 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
552 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
553 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
555 gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
557 /* Inner loop uses 147 flops */
560 /* End of innermost loop */
562 gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
563 f+i_coord_offset,fshift+i_shift_offset);
566 /* Update potential energies */
567 gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
568 gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
570 /* Increment number of inner iterations */
571 inneriter += j_index_end - j_index_start;
573 /* Outer loop uses 20 flops */
576 /* Increment number of outer iterations */
579 /* Update outer/inner flops */
581 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*147);
584 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJ_GeomW3P1_F_sparc64_hpc_ace_double
585 * Electrostatics interaction: Ewald
586 * VdW interaction: LennardJones
587 * Geometry: Water3-Particle
588 * Calculate force/pot: Force
591 nb_kernel_ElecEw_VdwLJ_GeomW3P1_F_sparc64_hpc_ace_double
592 (t_nblist * gmx_restrict nlist,
593 rvec * gmx_restrict xx,
594 rvec * gmx_restrict ff,
595 t_forcerec * gmx_restrict fr,
596 t_mdatoms * gmx_restrict mdatoms,
597 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
598 t_nrnb * gmx_restrict nrnb)
600 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
601 * just 0 for non-waters.
602 * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
603 * jnr indices corresponding to data put in the four positions in the SIMD register.
605 int i_shift_offset,i_coord_offset,outeriter,inneriter;
606 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
608 int j_coord_offsetA,j_coord_offsetB;
609 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
611 real *shiftvec,*fshift,*x,*f;
612 _fjsp_v2r8 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
614 _fjsp_v2r8 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
616 _fjsp_v2r8 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
618 _fjsp_v2r8 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
619 int vdwjidx0A,vdwjidx0B;
620 _fjsp_v2r8 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
621 _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
622 _fjsp_v2r8 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
623 _fjsp_v2r8 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
624 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
627 _fjsp_v2r8 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
630 _fjsp_v2r8 one_sixth = gmx_fjsp_set1_v2r8(1.0/6.0);
631 _fjsp_v2r8 one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
632 _fjsp_v2r8 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
635 _fjsp_v2r8 dummy_mask,cutoff_mask;
636 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
637 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
638 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
645 jindex = nlist->jindex;
647 shiftidx = nlist->shift;
649 shiftvec = fr->shift_vec[0];
650 fshift = fr->fshift[0];
651 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
652 charge = mdatoms->chargeA;
653 nvdwtype = fr->ntype;
655 vdwtype = mdatoms->typeA;
657 sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
658 ewtab = fr->ic->tabq_coul_F;
659 ewtabscale = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
660 ewtabhalfspace = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
662 /* Setup water-specific parameters */
663 inr = nlist->iinr[0];
664 iq0 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
665 iq1 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
666 iq2 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
667 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
669 /* Avoid stupid compiler warnings */
677 /* Start outer loop over neighborlists */
678 for(iidx=0; iidx<nri; iidx++)
680 /* Load shift vector for this list */
681 i_shift_offset = DIM*shiftidx[iidx];
683 /* Load limits for loop over neighbors */
684 j_index_start = jindex[iidx];
685 j_index_end = jindex[iidx+1];
687 /* Get outer coordinate index */
689 i_coord_offset = DIM*inr;
691 /* Load i particle coords and add shift vector */
692 gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
693 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
695 fix0 = _fjsp_setzero_v2r8();
696 fiy0 = _fjsp_setzero_v2r8();
697 fiz0 = _fjsp_setzero_v2r8();
698 fix1 = _fjsp_setzero_v2r8();
699 fiy1 = _fjsp_setzero_v2r8();
700 fiz1 = _fjsp_setzero_v2r8();
701 fix2 = _fjsp_setzero_v2r8();
702 fiy2 = _fjsp_setzero_v2r8();
703 fiz2 = _fjsp_setzero_v2r8();
705 /* Start inner kernel loop */
706 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
709 /* Get j neighbor index, and coordinate index */
712 j_coord_offsetA = DIM*jnrA;
713 j_coord_offsetB = DIM*jnrB;
715 /* load j atom coordinates */
716 gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
719 /* Calculate displacement vector */
720 dx00 = _fjsp_sub_v2r8(ix0,jx0);
721 dy00 = _fjsp_sub_v2r8(iy0,jy0);
722 dz00 = _fjsp_sub_v2r8(iz0,jz0);
723 dx10 = _fjsp_sub_v2r8(ix1,jx0);
724 dy10 = _fjsp_sub_v2r8(iy1,jy0);
725 dz10 = _fjsp_sub_v2r8(iz1,jz0);
726 dx20 = _fjsp_sub_v2r8(ix2,jx0);
727 dy20 = _fjsp_sub_v2r8(iy2,jy0);
728 dz20 = _fjsp_sub_v2r8(iz2,jz0);
730 /* Calculate squared distance and things based on it */
731 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
732 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
733 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
735 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
736 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
737 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
739 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
740 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
741 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
743 /* Load parameters for j particles */
744 jq0 = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
745 vdwjidx0A = 2*vdwtype[jnrA+0];
746 vdwjidx0B = 2*vdwtype[jnrB+0];
748 fjx0 = _fjsp_setzero_v2r8();
749 fjy0 = _fjsp_setzero_v2r8();
750 fjz0 = _fjsp_setzero_v2r8();
752 /**************************
753 * CALCULATE INTERACTIONS *
754 **************************/
756 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
758 /* Compute parameters for interactions between i and j atoms */
759 qq00 = _fjsp_mul_v2r8(iq0,jq0);
760 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
761 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
763 /* EWALD ELECTROSTATICS */
765 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
766 ewrt = _fjsp_mul_v2r8(r00,ewtabscale);
767 itab_tmp = _fjsp_dtox_v2r8(ewrt);
768 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
769 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
771 gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
773 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
774 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
776 /* LENNARD-JONES DISPERSION/REPULSION */
778 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
779 fvdw = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
781 fscal = _fjsp_add_v2r8(felec,fvdw);
783 /* Update vectorial force */
784 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
785 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
786 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
788 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
789 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
790 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
792 /**************************
793 * CALCULATE INTERACTIONS *
794 **************************/
796 r10 = _fjsp_mul_v2r8(rsq10,rinv10);
798 /* Compute parameters for interactions between i and j atoms */
799 qq10 = _fjsp_mul_v2r8(iq1,jq0);
801 /* EWALD ELECTROSTATICS */
803 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
804 ewrt = _fjsp_mul_v2r8(r10,ewtabscale);
805 itab_tmp = _fjsp_dtox_v2r8(ewrt);
806 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
807 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
809 gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
811 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
812 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
816 /* Update vectorial force */
817 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
818 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
819 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
821 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
822 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
823 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
825 /**************************
826 * CALCULATE INTERACTIONS *
827 **************************/
829 r20 = _fjsp_mul_v2r8(rsq20,rinv20);
831 /* Compute parameters for interactions between i and j atoms */
832 qq20 = _fjsp_mul_v2r8(iq2,jq0);
834 /* EWALD ELECTROSTATICS */
836 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
837 ewrt = _fjsp_mul_v2r8(r20,ewtabscale);
838 itab_tmp = _fjsp_dtox_v2r8(ewrt);
839 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
840 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
842 gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
844 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
845 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
849 /* Update vectorial force */
850 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
851 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
852 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
854 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
855 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
856 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
858 gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
860 /* Inner loop uses 127 flops */
867 j_coord_offsetA = DIM*jnrA;
869 /* load j atom coordinates */
870 gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
873 /* Calculate displacement vector */
874 dx00 = _fjsp_sub_v2r8(ix0,jx0);
875 dy00 = _fjsp_sub_v2r8(iy0,jy0);
876 dz00 = _fjsp_sub_v2r8(iz0,jz0);
877 dx10 = _fjsp_sub_v2r8(ix1,jx0);
878 dy10 = _fjsp_sub_v2r8(iy1,jy0);
879 dz10 = _fjsp_sub_v2r8(iz1,jz0);
880 dx20 = _fjsp_sub_v2r8(ix2,jx0);
881 dy20 = _fjsp_sub_v2r8(iy2,jy0);
882 dz20 = _fjsp_sub_v2r8(iz2,jz0);
884 /* Calculate squared distance and things based on it */
885 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
886 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
887 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
889 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
890 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
891 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
893 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
894 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
895 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
897 /* Load parameters for j particles */
898 jq0 = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
899 vdwjidx0A = 2*vdwtype[jnrA+0];
901 fjx0 = _fjsp_setzero_v2r8();
902 fjy0 = _fjsp_setzero_v2r8();
903 fjz0 = _fjsp_setzero_v2r8();
905 /**************************
906 * CALCULATE INTERACTIONS *
907 **************************/
909 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
911 /* Compute parameters for interactions between i and j atoms */
912 qq00 = _fjsp_mul_v2r8(iq0,jq0);
913 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
914 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
916 /* EWALD ELECTROSTATICS */
918 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
919 ewrt = _fjsp_mul_v2r8(r00,ewtabscale);
920 itab_tmp = _fjsp_dtox_v2r8(ewrt);
921 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
922 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
924 gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
925 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
926 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
928 /* LENNARD-JONES DISPERSION/REPULSION */
930 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
931 fvdw = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
933 fscal = _fjsp_add_v2r8(felec,fvdw);
935 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
937 /* Update vectorial force */
938 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
939 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
940 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
942 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
943 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
944 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
946 /**************************
947 * CALCULATE INTERACTIONS *
948 **************************/
950 r10 = _fjsp_mul_v2r8(rsq10,rinv10);
952 /* Compute parameters for interactions between i and j atoms */
953 qq10 = _fjsp_mul_v2r8(iq1,jq0);
955 /* EWALD ELECTROSTATICS */
957 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
958 ewrt = _fjsp_mul_v2r8(r10,ewtabscale);
959 itab_tmp = _fjsp_dtox_v2r8(ewrt);
960 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
961 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
963 gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
964 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
965 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
969 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
971 /* Update vectorial force */
972 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
973 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
974 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
976 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
977 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
978 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
980 /**************************
981 * CALCULATE INTERACTIONS *
982 **************************/
984 r20 = _fjsp_mul_v2r8(rsq20,rinv20);
986 /* Compute parameters for interactions between i and j atoms */
987 qq20 = _fjsp_mul_v2r8(iq2,jq0);
989 /* EWALD ELECTROSTATICS */
991 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
992 ewrt = _fjsp_mul_v2r8(r20,ewtabscale);
993 itab_tmp = _fjsp_dtox_v2r8(ewrt);
994 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
995 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
997 gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
998 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
999 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
1003 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1005 /* Update vectorial force */
1006 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
1007 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1008 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1010 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1011 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1012 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1014 gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1016 /* Inner loop uses 127 flops */
1019 /* End of innermost loop */
1021 gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1022 f+i_coord_offset,fshift+i_shift_offset);
1024 /* Increment number of inner iterations */
1025 inneriter += j_index_end - j_index_start;
1027 /* Outer loop uses 18 flops */
1030 /* Increment number of outer iterations */
1033 /* Update outer/inner flops */
1035 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*127);