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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 "gromacs/legacyheaders/types/simple.h"
46 #include "gromacs/math/vec.h"
47 #include "gromacs/legacyheaders/nrnb.h"
49 #include "kernelutil_sparc64_hpc_ace_double.h"
52 * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwLJSw_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_ElecEwSw_VdwLJSw_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;
102 _fjsp_v2r8 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
103 real rswitch_scalar,d_scalar;
105 _fjsp_v2r8 dummy_mask,cutoff_mask;
106 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
107 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
108 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
115 jindex = nlist->jindex;
117 shiftidx = nlist->shift;
119 shiftvec = fr->shift_vec[0];
120 fshift = fr->fshift[0];
121 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
122 charge = mdatoms->chargeA;
123 nvdwtype = fr->ntype;
125 vdwtype = mdatoms->typeA;
127 sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
128 ewtab = fr->ic->tabq_coul_FDV0;
129 ewtabscale = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
130 ewtabhalfspace = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
132 /* Setup water-specific parameters */
133 inr = nlist->iinr[0];
134 iq0 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
135 iq1 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
136 iq2 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
137 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
139 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
140 rcutoff_scalar = fr->rcoulomb;
141 rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
142 rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
144 rswitch_scalar = fr->rcoulomb_switch;
145 rswitch = gmx_fjsp_set1_v2r8(rswitch_scalar);
146 /* Setup switch parameters */
147 d_scalar = rcutoff_scalar-rswitch_scalar;
148 d = gmx_fjsp_set1_v2r8(d_scalar);
149 swV3 = gmx_fjsp_set1_v2r8(-10.0/(d_scalar*d_scalar*d_scalar));
150 swV4 = gmx_fjsp_set1_v2r8( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
151 swV5 = gmx_fjsp_set1_v2r8( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
152 swF2 = gmx_fjsp_set1_v2r8(-30.0/(d_scalar*d_scalar*d_scalar));
153 swF3 = gmx_fjsp_set1_v2r8( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
154 swF4 = gmx_fjsp_set1_v2r8(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
156 /* Avoid stupid compiler warnings */
164 /* Start outer loop over neighborlists */
165 for(iidx=0; iidx<nri; iidx++)
167 /* Load shift vector for this list */
168 i_shift_offset = DIM*shiftidx[iidx];
170 /* Load limits for loop over neighbors */
171 j_index_start = jindex[iidx];
172 j_index_end = jindex[iidx+1];
174 /* Get outer coordinate index */
176 i_coord_offset = DIM*inr;
178 /* Load i particle coords and add shift vector */
179 gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
180 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
182 fix0 = _fjsp_setzero_v2r8();
183 fiy0 = _fjsp_setzero_v2r8();
184 fiz0 = _fjsp_setzero_v2r8();
185 fix1 = _fjsp_setzero_v2r8();
186 fiy1 = _fjsp_setzero_v2r8();
187 fiz1 = _fjsp_setzero_v2r8();
188 fix2 = _fjsp_setzero_v2r8();
189 fiy2 = _fjsp_setzero_v2r8();
190 fiz2 = _fjsp_setzero_v2r8();
192 /* Reset potential sums */
193 velecsum = _fjsp_setzero_v2r8();
194 vvdwsum = _fjsp_setzero_v2r8();
196 /* Start inner kernel loop */
197 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
200 /* Get j neighbor index, and coordinate index */
203 j_coord_offsetA = DIM*jnrA;
204 j_coord_offsetB = DIM*jnrB;
206 /* load j atom coordinates */
207 gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
210 /* Calculate displacement vector */
211 dx00 = _fjsp_sub_v2r8(ix0,jx0);
212 dy00 = _fjsp_sub_v2r8(iy0,jy0);
213 dz00 = _fjsp_sub_v2r8(iz0,jz0);
214 dx10 = _fjsp_sub_v2r8(ix1,jx0);
215 dy10 = _fjsp_sub_v2r8(iy1,jy0);
216 dz10 = _fjsp_sub_v2r8(iz1,jz0);
217 dx20 = _fjsp_sub_v2r8(ix2,jx0);
218 dy20 = _fjsp_sub_v2r8(iy2,jy0);
219 dz20 = _fjsp_sub_v2r8(iz2,jz0);
221 /* Calculate squared distance and things based on it */
222 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
223 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
224 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
226 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
227 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
228 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
230 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
231 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
232 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
234 /* Load parameters for j particles */
235 jq0 = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
236 vdwjidx0A = 2*vdwtype[jnrA+0];
237 vdwjidx0B = 2*vdwtype[jnrB+0];
239 fjx0 = _fjsp_setzero_v2r8();
240 fjy0 = _fjsp_setzero_v2r8();
241 fjz0 = _fjsp_setzero_v2r8();
243 /**************************
244 * CALCULATE INTERACTIONS *
245 **************************/
247 if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
250 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
252 /* Compute parameters for interactions between i and j atoms */
253 qq00 = _fjsp_mul_v2r8(iq0,jq0);
254 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
255 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
257 /* EWALD ELECTROSTATICS */
259 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
260 ewrt = _fjsp_mul_v2r8(r00,ewtabscale);
261 itab_tmp = _fjsp_dtox_v2r8(ewrt);
262 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
263 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
265 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
266 ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
267 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
268 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
269 ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
270 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
271 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
272 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
273 velec = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(rinv00,velec));
274 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
276 /* LENNARD-JONES DISPERSION/REPULSION */
278 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
279 vvdw6 = _fjsp_mul_v2r8(c6_00,rinvsix);
280 vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
281 vvdw = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
282 fvdw = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
284 d = _fjsp_sub_v2r8(r00,rswitch);
285 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
286 d2 = _fjsp_mul_v2r8(d,d);
287 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
289 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
291 /* Evaluate switch function */
292 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
293 felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv00,_fjsp_mul_v2r8(velec,dsw)) );
294 fvdw = _fjsp_msub_v2r8( fvdw,sw , _fjsp_mul_v2r8(rinv00,_fjsp_mul_v2r8(vvdw,dsw)) );
295 velec = _fjsp_mul_v2r8(velec,sw);
296 vvdw = _fjsp_mul_v2r8(vvdw,sw);
297 cutoff_mask = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
299 /* Update potential sum for this i atom from the interaction with this j atom. */
300 velec = _fjsp_and_v2r8(velec,cutoff_mask);
301 velecsum = _fjsp_add_v2r8(velecsum,velec);
302 vvdw = _fjsp_and_v2r8(vvdw,cutoff_mask);
303 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
305 fscal = _fjsp_add_v2r8(felec,fvdw);
307 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
309 /* Update vectorial force */
310 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
311 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
312 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
314 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
315 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
316 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
320 /**************************
321 * CALCULATE INTERACTIONS *
322 **************************/
324 if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
327 r10 = _fjsp_mul_v2r8(rsq10,rinv10);
329 /* Compute parameters for interactions between i and j atoms */
330 qq10 = _fjsp_mul_v2r8(iq1,jq0);
332 /* EWALD ELECTROSTATICS */
334 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
335 ewrt = _fjsp_mul_v2r8(r10,ewtabscale);
336 itab_tmp = _fjsp_dtox_v2r8(ewrt);
337 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
338 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
340 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
341 ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
342 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
343 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
344 ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
345 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
346 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
347 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
348 velec = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(rinv10,velec));
349 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
351 d = _fjsp_sub_v2r8(r10,rswitch);
352 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
353 d2 = _fjsp_mul_v2r8(d,d);
354 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
356 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
358 /* Evaluate switch function */
359 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
360 felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv10,_fjsp_mul_v2r8(velec,dsw)) );
361 velec = _fjsp_mul_v2r8(velec,sw);
362 cutoff_mask = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
364 /* Update potential sum for this i atom from the interaction with this j atom. */
365 velec = _fjsp_and_v2r8(velec,cutoff_mask);
366 velecsum = _fjsp_add_v2r8(velecsum,velec);
370 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
372 /* Update vectorial force */
373 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
374 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
375 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
377 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
378 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
379 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
383 /**************************
384 * CALCULATE INTERACTIONS *
385 **************************/
387 if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
390 r20 = _fjsp_mul_v2r8(rsq20,rinv20);
392 /* Compute parameters for interactions between i and j atoms */
393 qq20 = _fjsp_mul_v2r8(iq2,jq0);
395 /* EWALD ELECTROSTATICS */
397 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
398 ewrt = _fjsp_mul_v2r8(r20,ewtabscale);
399 itab_tmp = _fjsp_dtox_v2r8(ewrt);
400 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
401 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
403 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
404 ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
405 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
406 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
407 ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
408 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
409 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
410 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
411 velec = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(rinv20,velec));
412 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
414 d = _fjsp_sub_v2r8(r20,rswitch);
415 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
416 d2 = _fjsp_mul_v2r8(d,d);
417 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
419 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
421 /* Evaluate switch function */
422 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
423 felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv20,_fjsp_mul_v2r8(velec,dsw)) );
424 velec = _fjsp_mul_v2r8(velec,sw);
425 cutoff_mask = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
427 /* Update potential sum for this i atom from the interaction with this j atom. */
428 velec = _fjsp_and_v2r8(velec,cutoff_mask);
429 velecsum = _fjsp_add_v2r8(velecsum,velec);
433 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
435 /* Update vectorial force */
436 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
437 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
438 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
440 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
441 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
442 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
446 gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
448 /* Inner loop uses 225 flops */
455 j_coord_offsetA = DIM*jnrA;
457 /* load j atom coordinates */
458 gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
461 /* Calculate displacement vector */
462 dx00 = _fjsp_sub_v2r8(ix0,jx0);
463 dy00 = _fjsp_sub_v2r8(iy0,jy0);
464 dz00 = _fjsp_sub_v2r8(iz0,jz0);
465 dx10 = _fjsp_sub_v2r8(ix1,jx0);
466 dy10 = _fjsp_sub_v2r8(iy1,jy0);
467 dz10 = _fjsp_sub_v2r8(iz1,jz0);
468 dx20 = _fjsp_sub_v2r8(ix2,jx0);
469 dy20 = _fjsp_sub_v2r8(iy2,jy0);
470 dz20 = _fjsp_sub_v2r8(iz2,jz0);
472 /* Calculate squared distance and things based on it */
473 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
474 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
475 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
477 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
478 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
479 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
481 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
482 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
483 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
485 /* Load parameters for j particles */
486 jq0 = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
487 vdwjidx0A = 2*vdwtype[jnrA+0];
489 fjx0 = _fjsp_setzero_v2r8();
490 fjy0 = _fjsp_setzero_v2r8();
491 fjz0 = _fjsp_setzero_v2r8();
493 /**************************
494 * CALCULATE INTERACTIONS *
495 **************************/
497 if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
500 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
502 /* Compute parameters for interactions between i and j atoms */
503 qq00 = _fjsp_mul_v2r8(iq0,jq0);
504 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
505 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
507 /* EWALD ELECTROSTATICS */
509 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
510 ewrt = _fjsp_mul_v2r8(r00,ewtabscale);
511 itab_tmp = _fjsp_dtox_v2r8(ewrt);
512 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
513 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
515 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
516 ewtabD = _fjsp_setzero_v2r8();
517 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
518 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
519 ewtabFn = _fjsp_setzero_v2r8();
520 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
521 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
522 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
523 velec = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(rinv00,velec));
524 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
526 /* LENNARD-JONES DISPERSION/REPULSION */
528 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
529 vvdw6 = _fjsp_mul_v2r8(c6_00,rinvsix);
530 vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
531 vvdw = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
532 fvdw = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
534 d = _fjsp_sub_v2r8(r00,rswitch);
535 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
536 d2 = _fjsp_mul_v2r8(d,d);
537 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
539 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
541 /* Evaluate switch function */
542 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
543 felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv00,_fjsp_mul_v2r8(velec,dsw)) );
544 fvdw = _fjsp_msub_v2r8( fvdw,sw , _fjsp_mul_v2r8(rinv00,_fjsp_mul_v2r8(vvdw,dsw)) );
545 velec = _fjsp_mul_v2r8(velec,sw);
546 vvdw = _fjsp_mul_v2r8(vvdw,sw);
547 cutoff_mask = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
549 /* Update potential sum for this i atom from the interaction with this j atom. */
550 velec = _fjsp_and_v2r8(velec,cutoff_mask);
551 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
552 velecsum = _fjsp_add_v2r8(velecsum,velec);
553 vvdw = _fjsp_and_v2r8(vvdw,cutoff_mask);
554 vvdw = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
555 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
557 fscal = _fjsp_add_v2r8(felec,fvdw);
559 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
561 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
563 /* Update vectorial force */
564 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
565 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
566 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
568 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
569 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
570 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
574 /**************************
575 * CALCULATE INTERACTIONS *
576 **************************/
578 if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
581 r10 = _fjsp_mul_v2r8(rsq10,rinv10);
583 /* Compute parameters for interactions between i and j atoms */
584 qq10 = _fjsp_mul_v2r8(iq1,jq0);
586 /* EWALD ELECTROSTATICS */
588 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
589 ewrt = _fjsp_mul_v2r8(r10,ewtabscale);
590 itab_tmp = _fjsp_dtox_v2r8(ewrt);
591 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
592 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
594 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
595 ewtabD = _fjsp_setzero_v2r8();
596 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
597 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
598 ewtabFn = _fjsp_setzero_v2r8();
599 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
600 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
601 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
602 velec = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(rinv10,velec));
603 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
605 d = _fjsp_sub_v2r8(r10,rswitch);
606 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
607 d2 = _fjsp_mul_v2r8(d,d);
608 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
610 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
612 /* Evaluate switch function */
613 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
614 felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv10,_fjsp_mul_v2r8(velec,dsw)) );
615 velec = _fjsp_mul_v2r8(velec,sw);
616 cutoff_mask = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
618 /* Update potential sum for this i atom from the interaction with this j atom. */
619 velec = _fjsp_and_v2r8(velec,cutoff_mask);
620 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
621 velecsum = _fjsp_add_v2r8(velecsum,velec);
625 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
627 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
629 /* Update vectorial force */
630 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
631 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
632 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
634 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
635 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
636 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
640 /**************************
641 * CALCULATE INTERACTIONS *
642 **************************/
644 if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
647 r20 = _fjsp_mul_v2r8(rsq20,rinv20);
649 /* Compute parameters for interactions between i and j atoms */
650 qq20 = _fjsp_mul_v2r8(iq2,jq0);
652 /* EWALD ELECTROSTATICS */
654 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
655 ewrt = _fjsp_mul_v2r8(r20,ewtabscale);
656 itab_tmp = _fjsp_dtox_v2r8(ewrt);
657 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
658 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
660 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
661 ewtabD = _fjsp_setzero_v2r8();
662 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
663 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
664 ewtabFn = _fjsp_setzero_v2r8();
665 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
666 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
667 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
668 velec = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(rinv20,velec));
669 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
671 d = _fjsp_sub_v2r8(r20,rswitch);
672 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
673 d2 = _fjsp_mul_v2r8(d,d);
674 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
676 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
678 /* Evaluate switch function */
679 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
680 felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv20,_fjsp_mul_v2r8(velec,dsw)) );
681 velec = _fjsp_mul_v2r8(velec,sw);
682 cutoff_mask = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
684 /* Update potential sum for this i atom from the interaction with this j atom. */
685 velec = _fjsp_and_v2r8(velec,cutoff_mask);
686 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
687 velecsum = _fjsp_add_v2r8(velecsum,velec);
691 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
693 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
695 /* Update vectorial force */
696 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
697 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
698 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
700 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
701 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
702 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
706 gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
708 /* Inner loop uses 225 flops */
711 /* End of innermost loop */
713 gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
714 f+i_coord_offset,fshift+i_shift_offset);
717 /* Update potential energies */
718 gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
719 gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
721 /* Increment number of inner iterations */
722 inneriter += j_index_end - j_index_start;
724 /* Outer loop uses 20 flops */
727 /* Increment number of outer iterations */
730 /* Update outer/inner flops */
732 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*225);
735 * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwLJSw_GeomW3P1_F_sparc64_hpc_ace_double
736 * Electrostatics interaction: Ewald
737 * VdW interaction: LennardJones
738 * Geometry: Water3-Particle
739 * Calculate force/pot: Force
742 nb_kernel_ElecEwSw_VdwLJSw_GeomW3P1_F_sparc64_hpc_ace_double
743 (t_nblist * gmx_restrict nlist,
744 rvec * gmx_restrict xx,
745 rvec * gmx_restrict ff,
746 t_forcerec * gmx_restrict fr,
747 t_mdatoms * gmx_restrict mdatoms,
748 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
749 t_nrnb * gmx_restrict nrnb)
751 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
752 * just 0 for non-waters.
753 * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
754 * jnr indices corresponding to data put in the four positions in the SIMD register.
756 int i_shift_offset,i_coord_offset,outeriter,inneriter;
757 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
759 int j_coord_offsetA,j_coord_offsetB;
760 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
762 real *shiftvec,*fshift,*x,*f;
763 _fjsp_v2r8 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
765 _fjsp_v2r8 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
767 _fjsp_v2r8 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
769 _fjsp_v2r8 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
770 int vdwjidx0A,vdwjidx0B;
771 _fjsp_v2r8 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
772 _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
773 _fjsp_v2r8 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
774 _fjsp_v2r8 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
775 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
778 _fjsp_v2r8 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
781 _fjsp_v2r8 one_sixth = gmx_fjsp_set1_v2r8(1.0/6.0);
782 _fjsp_v2r8 one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
783 _fjsp_v2r8 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
785 _fjsp_v2r8 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
786 real rswitch_scalar,d_scalar;
788 _fjsp_v2r8 dummy_mask,cutoff_mask;
789 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
790 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
791 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
798 jindex = nlist->jindex;
800 shiftidx = nlist->shift;
802 shiftvec = fr->shift_vec[0];
803 fshift = fr->fshift[0];
804 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
805 charge = mdatoms->chargeA;
806 nvdwtype = fr->ntype;
808 vdwtype = mdatoms->typeA;
810 sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
811 ewtab = fr->ic->tabq_coul_FDV0;
812 ewtabscale = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
813 ewtabhalfspace = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
815 /* Setup water-specific parameters */
816 inr = nlist->iinr[0];
817 iq0 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
818 iq1 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
819 iq2 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
820 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
822 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
823 rcutoff_scalar = fr->rcoulomb;
824 rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
825 rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
827 rswitch_scalar = fr->rcoulomb_switch;
828 rswitch = gmx_fjsp_set1_v2r8(rswitch_scalar);
829 /* Setup switch parameters */
830 d_scalar = rcutoff_scalar-rswitch_scalar;
831 d = gmx_fjsp_set1_v2r8(d_scalar);
832 swV3 = gmx_fjsp_set1_v2r8(-10.0/(d_scalar*d_scalar*d_scalar));
833 swV4 = gmx_fjsp_set1_v2r8( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
834 swV5 = gmx_fjsp_set1_v2r8( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
835 swF2 = gmx_fjsp_set1_v2r8(-30.0/(d_scalar*d_scalar*d_scalar));
836 swF3 = gmx_fjsp_set1_v2r8( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
837 swF4 = gmx_fjsp_set1_v2r8(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
839 /* Avoid stupid compiler warnings */
847 /* Start outer loop over neighborlists */
848 for(iidx=0; iidx<nri; iidx++)
850 /* Load shift vector for this list */
851 i_shift_offset = DIM*shiftidx[iidx];
853 /* Load limits for loop over neighbors */
854 j_index_start = jindex[iidx];
855 j_index_end = jindex[iidx+1];
857 /* Get outer coordinate index */
859 i_coord_offset = DIM*inr;
861 /* Load i particle coords and add shift vector */
862 gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
863 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
865 fix0 = _fjsp_setzero_v2r8();
866 fiy0 = _fjsp_setzero_v2r8();
867 fiz0 = _fjsp_setzero_v2r8();
868 fix1 = _fjsp_setzero_v2r8();
869 fiy1 = _fjsp_setzero_v2r8();
870 fiz1 = _fjsp_setzero_v2r8();
871 fix2 = _fjsp_setzero_v2r8();
872 fiy2 = _fjsp_setzero_v2r8();
873 fiz2 = _fjsp_setzero_v2r8();
875 /* Start inner kernel loop */
876 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
879 /* Get j neighbor index, and coordinate index */
882 j_coord_offsetA = DIM*jnrA;
883 j_coord_offsetB = DIM*jnrB;
885 /* load j atom coordinates */
886 gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
889 /* Calculate displacement vector */
890 dx00 = _fjsp_sub_v2r8(ix0,jx0);
891 dy00 = _fjsp_sub_v2r8(iy0,jy0);
892 dz00 = _fjsp_sub_v2r8(iz0,jz0);
893 dx10 = _fjsp_sub_v2r8(ix1,jx0);
894 dy10 = _fjsp_sub_v2r8(iy1,jy0);
895 dz10 = _fjsp_sub_v2r8(iz1,jz0);
896 dx20 = _fjsp_sub_v2r8(ix2,jx0);
897 dy20 = _fjsp_sub_v2r8(iy2,jy0);
898 dz20 = _fjsp_sub_v2r8(iz2,jz0);
900 /* Calculate squared distance and things based on it */
901 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
902 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
903 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
905 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
906 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
907 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
909 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
910 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
911 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
913 /* Load parameters for j particles */
914 jq0 = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
915 vdwjidx0A = 2*vdwtype[jnrA+0];
916 vdwjidx0B = 2*vdwtype[jnrB+0];
918 fjx0 = _fjsp_setzero_v2r8();
919 fjy0 = _fjsp_setzero_v2r8();
920 fjz0 = _fjsp_setzero_v2r8();
922 /**************************
923 * CALCULATE INTERACTIONS *
924 **************************/
926 if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
929 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
931 /* Compute parameters for interactions between i and j atoms */
932 qq00 = _fjsp_mul_v2r8(iq0,jq0);
933 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
934 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
936 /* EWALD ELECTROSTATICS */
938 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
939 ewrt = _fjsp_mul_v2r8(r00,ewtabscale);
940 itab_tmp = _fjsp_dtox_v2r8(ewrt);
941 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
942 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
944 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
945 ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
946 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
947 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
948 ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
949 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
950 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
951 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
952 velec = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(rinv00,velec));
953 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
955 /* LENNARD-JONES DISPERSION/REPULSION */
957 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
958 vvdw6 = _fjsp_mul_v2r8(c6_00,rinvsix);
959 vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
960 vvdw = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
961 fvdw = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
963 d = _fjsp_sub_v2r8(r00,rswitch);
964 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
965 d2 = _fjsp_mul_v2r8(d,d);
966 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
968 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
970 /* Evaluate switch function */
971 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
972 felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv00,_fjsp_mul_v2r8(velec,dsw)) );
973 fvdw = _fjsp_msub_v2r8( fvdw,sw , _fjsp_mul_v2r8(rinv00,_fjsp_mul_v2r8(vvdw,dsw)) );
974 cutoff_mask = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
976 fscal = _fjsp_add_v2r8(felec,fvdw);
978 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
980 /* Update vectorial force */
981 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
982 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
983 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
985 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
986 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
987 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
991 /**************************
992 * CALCULATE INTERACTIONS *
993 **************************/
995 if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
998 r10 = _fjsp_mul_v2r8(rsq10,rinv10);
1000 /* Compute parameters for interactions between i and j atoms */
1001 qq10 = _fjsp_mul_v2r8(iq1,jq0);
1003 /* EWALD ELECTROSTATICS */
1005 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1006 ewrt = _fjsp_mul_v2r8(r10,ewtabscale);
1007 itab_tmp = _fjsp_dtox_v2r8(ewrt);
1008 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1009 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1011 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
1012 ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
1013 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1014 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1015 ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
1016 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1017 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1018 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1019 velec = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(rinv10,velec));
1020 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
1022 d = _fjsp_sub_v2r8(r10,rswitch);
1023 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
1024 d2 = _fjsp_mul_v2r8(d,d);
1025 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
1027 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
1029 /* Evaluate switch function */
1030 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1031 felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv10,_fjsp_mul_v2r8(velec,dsw)) );
1032 cutoff_mask = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
1036 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1038 /* Update vectorial force */
1039 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
1040 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
1041 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
1043 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
1044 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
1045 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
1049 /**************************
1050 * CALCULATE INTERACTIONS *
1051 **************************/
1053 if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
1056 r20 = _fjsp_mul_v2r8(rsq20,rinv20);
1058 /* Compute parameters for interactions between i and j atoms */
1059 qq20 = _fjsp_mul_v2r8(iq2,jq0);
1061 /* EWALD ELECTROSTATICS */
1063 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1064 ewrt = _fjsp_mul_v2r8(r20,ewtabscale);
1065 itab_tmp = _fjsp_dtox_v2r8(ewrt);
1066 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1067 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1069 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
1070 ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
1071 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1072 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1073 ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
1074 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1075 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1076 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1077 velec = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(rinv20,velec));
1078 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
1080 d = _fjsp_sub_v2r8(r20,rswitch);
1081 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
1082 d2 = _fjsp_mul_v2r8(d,d);
1083 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
1085 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
1087 /* Evaluate switch function */
1088 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1089 felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv20,_fjsp_mul_v2r8(velec,dsw)) );
1090 cutoff_mask = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
1094 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1096 /* Update vectorial force */
1097 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
1098 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1099 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1101 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1102 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1103 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1107 gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
1109 /* Inner loop uses 213 flops */
1112 if(jidx<j_index_end)
1116 j_coord_offsetA = DIM*jnrA;
1118 /* load j atom coordinates */
1119 gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
1122 /* Calculate displacement vector */
1123 dx00 = _fjsp_sub_v2r8(ix0,jx0);
1124 dy00 = _fjsp_sub_v2r8(iy0,jy0);
1125 dz00 = _fjsp_sub_v2r8(iz0,jz0);
1126 dx10 = _fjsp_sub_v2r8(ix1,jx0);
1127 dy10 = _fjsp_sub_v2r8(iy1,jy0);
1128 dz10 = _fjsp_sub_v2r8(iz1,jz0);
1129 dx20 = _fjsp_sub_v2r8(ix2,jx0);
1130 dy20 = _fjsp_sub_v2r8(iy2,jy0);
1131 dz20 = _fjsp_sub_v2r8(iz2,jz0);
1133 /* Calculate squared distance and things based on it */
1134 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1135 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
1136 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
1138 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
1139 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
1140 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
1142 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
1143 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
1144 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
1146 /* Load parameters for j particles */
1147 jq0 = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
1148 vdwjidx0A = 2*vdwtype[jnrA+0];
1150 fjx0 = _fjsp_setzero_v2r8();
1151 fjy0 = _fjsp_setzero_v2r8();
1152 fjz0 = _fjsp_setzero_v2r8();
1154 /**************************
1155 * CALCULATE INTERACTIONS *
1156 **************************/
1158 if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
1161 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
1163 /* Compute parameters for interactions between i and j atoms */
1164 qq00 = _fjsp_mul_v2r8(iq0,jq0);
1165 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
1166 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
1168 /* EWALD ELECTROSTATICS */
1170 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1171 ewrt = _fjsp_mul_v2r8(r00,ewtabscale);
1172 itab_tmp = _fjsp_dtox_v2r8(ewrt);
1173 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1174 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1176 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
1177 ewtabD = _fjsp_setzero_v2r8();
1178 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1179 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1180 ewtabFn = _fjsp_setzero_v2r8();
1181 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1182 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1183 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1184 velec = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(rinv00,velec));
1185 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
1187 /* LENNARD-JONES DISPERSION/REPULSION */
1189 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
1190 vvdw6 = _fjsp_mul_v2r8(c6_00,rinvsix);
1191 vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
1192 vvdw = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
1193 fvdw = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
1195 d = _fjsp_sub_v2r8(r00,rswitch);
1196 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
1197 d2 = _fjsp_mul_v2r8(d,d);
1198 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
1200 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
1202 /* Evaluate switch function */
1203 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1204 felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv00,_fjsp_mul_v2r8(velec,dsw)) );
1205 fvdw = _fjsp_msub_v2r8( fvdw,sw , _fjsp_mul_v2r8(rinv00,_fjsp_mul_v2r8(vvdw,dsw)) );
1206 cutoff_mask = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
1208 fscal = _fjsp_add_v2r8(felec,fvdw);
1210 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1212 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1214 /* Update vectorial force */
1215 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
1216 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1217 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1219 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1220 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1221 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1225 /**************************
1226 * CALCULATE INTERACTIONS *
1227 **************************/
1229 if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
1232 r10 = _fjsp_mul_v2r8(rsq10,rinv10);
1234 /* Compute parameters for interactions between i and j atoms */
1235 qq10 = _fjsp_mul_v2r8(iq1,jq0);
1237 /* EWALD ELECTROSTATICS */
1239 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1240 ewrt = _fjsp_mul_v2r8(r10,ewtabscale);
1241 itab_tmp = _fjsp_dtox_v2r8(ewrt);
1242 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1243 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1245 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
1246 ewtabD = _fjsp_setzero_v2r8();
1247 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1248 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1249 ewtabFn = _fjsp_setzero_v2r8();
1250 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1251 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1252 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1253 velec = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(rinv10,velec));
1254 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
1256 d = _fjsp_sub_v2r8(r10,rswitch);
1257 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
1258 d2 = _fjsp_mul_v2r8(d,d);
1259 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
1261 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
1263 /* Evaluate switch function */
1264 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1265 felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv10,_fjsp_mul_v2r8(velec,dsw)) );
1266 cutoff_mask = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
1270 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1272 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1274 /* Update vectorial force */
1275 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
1276 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
1277 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
1279 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
1280 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
1281 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
1285 /**************************
1286 * CALCULATE INTERACTIONS *
1287 **************************/
1289 if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
1292 r20 = _fjsp_mul_v2r8(rsq20,rinv20);
1294 /* Compute parameters for interactions between i and j atoms */
1295 qq20 = _fjsp_mul_v2r8(iq2,jq0);
1297 /* EWALD ELECTROSTATICS */
1299 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1300 ewrt = _fjsp_mul_v2r8(r20,ewtabscale);
1301 itab_tmp = _fjsp_dtox_v2r8(ewrt);
1302 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1303 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1305 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
1306 ewtabD = _fjsp_setzero_v2r8();
1307 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1308 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1309 ewtabFn = _fjsp_setzero_v2r8();
1310 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1311 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1312 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1313 velec = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(rinv20,velec));
1314 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
1316 d = _fjsp_sub_v2r8(r20,rswitch);
1317 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
1318 d2 = _fjsp_mul_v2r8(d,d);
1319 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
1321 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
1323 /* Evaluate switch function */
1324 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1325 felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv20,_fjsp_mul_v2r8(velec,dsw)) );
1326 cutoff_mask = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
1330 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1332 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1334 /* Update vectorial force */
1335 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
1336 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1337 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1339 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1340 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1341 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1345 gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1347 /* Inner loop uses 213 flops */
1350 /* End of innermost loop */
1352 gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1353 f+i_coord_offset,fshift+i_shift_offset);
1355 /* Increment number of inner iterations */
1356 inneriter += j_index_end - j_index_start;
1358 /* Outer loop uses 18 flops */
1361 /* Increment number of outer iterations */
1364 /* Update outer/inner flops */
1366 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*213);