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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_ElecEwSw_VdwLJSw_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_ElecEwSw_VdwLJSw_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;
103 _fjsp_v2r8 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
104 real rswitch_scalar,d_scalar;
106 _fjsp_v2r8 dummy_mask,cutoff_mask;
107 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
108 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
109 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
116 jindex = nlist->jindex;
118 shiftidx = nlist->shift;
120 shiftvec = fr->shift_vec[0];
121 fshift = fr->fshift[0];
122 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
123 charge = mdatoms->chargeA;
124 nvdwtype = fr->ntype;
126 vdwtype = mdatoms->typeA;
128 sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
129 ewtab = fr->ic->tabq_coul_FDV0;
130 ewtabscale = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
131 ewtabhalfspace = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
133 /* Setup water-specific parameters */
134 inr = nlist->iinr[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 iq3 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
138 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
140 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
141 rcutoff_scalar = fr->rcoulomb;
142 rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
143 rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
145 rswitch_scalar = fr->rcoulomb_switch;
146 rswitch = gmx_fjsp_set1_v2r8(rswitch_scalar);
147 /* Setup switch parameters */
148 d_scalar = rcutoff_scalar-rswitch_scalar;
149 d = gmx_fjsp_set1_v2r8(d_scalar);
150 swV3 = gmx_fjsp_set1_v2r8(-10.0/(d_scalar*d_scalar*d_scalar));
151 swV4 = gmx_fjsp_set1_v2r8( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
152 swV5 = gmx_fjsp_set1_v2r8( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
153 swF2 = gmx_fjsp_set1_v2r8(-30.0/(d_scalar*d_scalar*d_scalar));
154 swF3 = gmx_fjsp_set1_v2r8( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
155 swF4 = gmx_fjsp_set1_v2r8(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
157 /* Avoid stupid compiler warnings */
165 /* Start outer loop over neighborlists */
166 for(iidx=0; iidx<nri; iidx++)
168 /* Load shift vector for this list */
169 i_shift_offset = DIM*shiftidx[iidx];
171 /* Load limits for loop over neighbors */
172 j_index_start = jindex[iidx];
173 j_index_end = jindex[iidx+1];
175 /* Get outer coordinate index */
177 i_coord_offset = DIM*inr;
179 /* Load i particle coords and add shift vector */
180 gmx_fjsp_load_shift_and_4rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
181 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
183 fix0 = _fjsp_setzero_v2r8();
184 fiy0 = _fjsp_setzero_v2r8();
185 fiz0 = _fjsp_setzero_v2r8();
186 fix1 = _fjsp_setzero_v2r8();
187 fiy1 = _fjsp_setzero_v2r8();
188 fiz1 = _fjsp_setzero_v2r8();
189 fix2 = _fjsp_setzero_v2r8();
190 fiy2 = _fjsp_setzero_v2r8();
191 fiz2 = _fjsp_setzero_v2r8();
192 fix3 = _fjsp_setzero_v2r8();
193 fiy3 = _fjsp_setzero_v2r8();
194 fiz3 = _fjsp_setzero_v2r8();
196 /* Reset potential sums */
197 velecsum = _fjsp_setzero_v2r8();
198 vvdwsum = _fjsp_setzero_v2r8();
200 /* Start inner kernel loop */
201 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
204 /* Get j neighbor index, and coordinate index */
207 j_coord_offsetA = DIM*jnrA;
208 j_coord_offsetB = DIM*jnrB;
210 /* load j atom coordinates */
211 gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
214 /* Calculate displacement vector */
215 dx00 = _fjsp_sub_v2r8(ix0,jx0);
216 dy00 = _fjsp_sub_v2r8(iy0,jy0);
217 dz00 = _fjsp_sub_v2r8(iz0,jz0);
218 dx10 = _fjsp_sub_v2r8(ix1,jx0);
219 dy10 = _fjsp_sub_v2r8(iy1,jy0);
220 dz10 = _fjsp_sub_v2r8(iz1,jz0);
221 dx20 = _fjsp_sub_v2r8(ix2,jx0);
222 dy20 = _fjsp_sub_v2r8(iy2,jy0);
223 dz20 = _fjsp_sub_v2r8(iz2,jz0);
224 dx30 = _fjsp_sub_v2r8(ix3,jx0);
225 dy30 = _fjsp_sub_v2r8(iy3,jy0);
226 dz30 = _fjsp_sub_v2r8(iz3,jz0);
228 /* Calculate squared distance and things based on it */
229 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
230 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
231 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
232 rsq30 = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
234 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
235 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
236 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
237 rinv30 = gmx_fjsp_invsqrt_v2r8(rsq30);
239 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
240 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
241 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
242 rinvsq30 = _fjsp_mul_v2r8(rinv30,rinv30);
244 /* Load parameters for j particles */
245 jq0 = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
246 vdwjidx0A = 2*vdwtype[jnrA+0];
247 vdwjidx0B = 2*vdwtype[jnrB+0];
249 fjx0 = _fjsp_setzero_v2r8();
250 fjy0 = _fjsp_setzero_v2r8();
251 fjz0 = _fjsp_setzero_v2r8();
253 /**************************
254 * CALCULATE INTERACTIONS *
255 **************************/
257 if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
260 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
262 /* Compute parameters for interactions between i and j atoms */
263 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
264 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
266 /* LENNARD-JONES DISPERSION/REPULSION */
268 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
269 vvdw6 = _fjsp_mul_v2r8(c6_00,rinvsix);
270 vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
271 vvdw = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
272 fvdw = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
274 d = _fjsp_sub_v2r8(r00,rswitch);
275 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
276 d2 = _fjsp_mul_v2r8(d,d);
277 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
279 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
281 /* Evaluate switch function */
282 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
283 fvdw = _fjsp_msub_v2r8( fvdw,sw , _fjsp_mul_v2r8(rinv00,_fjsp_mul_v2r8(vvdw,dsw)) );
284 vvdw = _fjsp_mul_v2r8(vvdw,sw);
285 cutoff_mask = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
287 /* Update potential sum for this i atom from the interaction with this j atom. */
288 vvdw = _fjsp_and_v2r8(vvdw,cutoff_mask);
289 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
293 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
295 /* Update vectorial force */
296 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
297 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
298 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
300 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
301 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
302 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
306 /**************************
307 * CALCULATE INTERACTIONS *
308 **************************/
310 if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
313 r10 = _fjsp_mul_v2r8(rsq10,rinv10);
315 /* Compute parameters for interactions between i and j atoms */
316 qq10 = _fjsp_mul_v2r8(iq1,jq0);
318 /* EWALD ELECTROSTATICS */
320 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
321 ewrt = _fjsp_mul_v2r8(r10,ewtabscale);
322 itab_tmp = _fjsp_dtox_v2r8(ewrt);
323 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
324 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
326 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
327 ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
328 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
329 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
330 ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
331 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
332 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
333 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
334 velec = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(rinv10,velec));
335 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
337 d = _fjsp_sub_v2r8(r10,rswitch);
338 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
339 d2 = _fjsp_mul_v2r8(d,d);
340 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
342 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
344 /* Evaluate switch function */
345 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
346 felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv10,_fjsp_mul_v2r8(velec,dsw)) );
347 velec = _fjsp_mul_v2r8(velec,sw);
348 cutoff_mask = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
350 /* Update potential sum for this i atom from the interaction with this j atom. */
351 velec = _fjsp_and_v2r8(velec,cutoff_mask);
352 velecsum = _fjsp_add_v2r8(velecsum,velec);
356 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
358 /* Update vectorial force */
359 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
360 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
361 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
363 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
364 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
365 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
369 /**************************
370 * CALCULATE INTERACTIONS *
371 **************************/
373 if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
376 r20 = _fjsp_mul_v2r8(rsq20,rinv20);
378 /* Compute parameters for interactions between i and j atoms */
379 qq20 = _fjsp_mul_v2r8(iq2,jq0);
381 /* EWALD ELECTROSTATICS */
383 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
384 ewrt = _fjsp_mul_v2r8(r20,ewtabscale);
385 itab_tmp = _fjsp_dtox_v2r8(ewrt);
386 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
387 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
389 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
390 ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
391 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
392 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
393 ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
394 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
395 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
396 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
397 velec = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(rinv20,velec));
398 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
400 d = _fjsp_sub_v2r8(r20,rswitch);
401 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
402 d2 = _fjsp_mul_v2r8(d,d);
403 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
405 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
407 /* Evaluate switch function */
408 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
409 felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv20,_fjsp_mul_v2r8(velec,dsw)) );
410 velec = _fjsp_mul_v2r8(velec,sw);
411 cutoff_mask = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
413 /* Update potential sum for this i atom from the interaction with this j atom. */
414 velec = _fjsp_and_v2r8(velec,cutoff_mask);
415 velecsum = _fjsp_add_v2r8(velecsum,velec);
419 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
421 /* Update vectorial force */
422 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
423 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
424 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
426 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
427 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
428 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
432 /**************************
433 * CALCULATE INTERACTIONS *
434 **************************/
436 if (gmx_fjsp_any_lt_v2r8(rsq30,rcutoff2))
439 r30 = _fjsp_mul_v2r8(rsq30,rinv30);
441 /* Compute parameters for interactions between i and j atoms */
442 qq30 = _fjsp_mul_v2r8(iq3,jq0);
444 /* EWALD ELECTROSTATICS */
446 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
447 ewrt = _fjsp_mul_v2r8(r30,ewtabscale);
448 itab_tmp = _fjsp_dtox_v2r8(ewrt);
449 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
450 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
452 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
453 ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
454 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
455 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
456 ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
457 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
458 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
459 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
460 velec = _fjsp_mul_v2r8(qq30,_fjsp_sub_v2r8(rinv30,velec));
461 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq30,rinv30),_fjsp_sub_v2r8(rinvsq30,felec));
463 d = _fjsp_sub_v2r8(r30,rswitch);
464 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
465 d2 = _fjsp_mul_v2r8(d,d);
466 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
468 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
470 /* Evaluate switch function */
471 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
472 felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv30,_fjsp_mul_v2r8(velec,dsw)) );
473 velec = _fjsp_mul_v2r8(velec,sw);
474 cutoff_mask = _fjsp_cmplt_v2r8(rsq30,rcutoff2);
476 /* Update potential sum for this i atom from the interaction with this j atom. */
477 velec = _fjsp_and_v2r8(velec,cutoff_mask);
478 velecsum = _fjsp_add_v2r8(velecsum,velec);
482 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
484 /* Update vectorial force */
485 fix3 = _fjsp_madd_v2r8(dx30,fscal,fix3);
486 fiy3 = _fjsp_madd_v2r8(dy30,fscal,fiy3);
487 fiz3 = _fjsp_madd_v2r8(dz30,fscal,fiz3);
489 fjx0 = _fjsp_madd_v2r8(dx30,fscal,fjx0);
490 fjy0 = _fjsp_madd_v2r8(dy30,fscal,fjy0);
491 fjz0 = _fjsp_madd_v2r8(dz30,fscal,fjz0);
495 gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
497 /* Inner loop uses 269 flops */
504 j_coord_offsetA = DIM*jnrA;
506 /* load j atom coordinates */
507 gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
510 /* Calculate displacement vector */
511 dx00 = _fjsp_sub_v2r8(ix0,jx0);
512 dy00 = _fjsp_sub_v2r8(iy0,jy0);
513 dz00 = _fjsp_sub_v2r8(iz0,jz0);
514 dx10 = _fjsp_sub_v2r8(ix1,jx0);
515 dy10 = _fjsp_sub_v2r8(iy1,jy0);
516 dz10 = _fjsp_sub_v2r8(iz1,jz0);
517 dx20 = _fjsp_sub_v2r8(ix2,jx0);
518 dy20 = _fjsp_sub_v2r8(iy2,jy0);
519 dz20 = _fjsp_sub_v2r8(iz2,jz0);
520 dx30 = _fjsp_sub_v2r8(ix3,jx0);
521 dy30 = _fjsp_sub_v2r8(iy3,jy0);
522 dz30 = _fjsp_sub_v2r8(iz3,jz0);
524 /* Calculate squared distance and things based on it */
525 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
526 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
527 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
528 rsq30 = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
530 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
531 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
532 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
533 rinv30 = gmx_fjsp_invsqrt_v2r8(rsq30);
535 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
536 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
537 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
538 rinvsq30 = _fjsp_mul_v2r8(rinv30,rinv30);
540 /* Load parameters for j particles */
541 jq0 = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
542 vdwjidx0A = 2*vdwtype[jnrA+0];
544 fjx0 = _fjsp_setzero_v2r8();
545 fjy0 = _fjsp_setzero_v2r8();
546 fjz0 = _fjsp_setzero_v2r8();
548 /**************************
549 * CALCULATE INTERACTIONS *
550 **************************/
552 if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
555 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
557 /* Compute parameters for interactions between i and j atoms */
558 gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
560 /* LENNARD-JONES DISPERSION/REPULSION */
562 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
563 vvdw6 = _fjsp_mul_v2r8(c6_00,rinvsix);
564 vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
565 vvdw = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
566 fvdw = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
568 d = _fjsp_sub_v2r8(r00,rswitch);
569 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
570 d2 = _fjsp_mul_v2r8(d,d);
571 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
573 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
575 /* Evaluate switch function */
576 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
577 fvdw = _fjsp_msub_v2r8( fvdw,sw , _fjsp_mul_v2r8(rinv00,_fjsp_mul_v2r8(vvdw,dsw)) );
578 vvdw = _fjsp_mul_v2r8(vvdw,sw);
579 cutoff_mask = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
581 /* Update potential sum for this i atom from the interaction with this j atom. */
582 vvdw = _fjsp_and_v2r8(vvdw,cutoff_mask);
583 vvdw = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
584 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
588 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
590 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
592 /* Update vectorial force */
593 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
594 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
595 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
597 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
598 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
599 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
603 /**************************
604 * CALCULATE INTERACTIONS *
605 **************************/
607 if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
610 r10 = _fjsp_mul_v2r8(rsq10,rinv10);
612 /* Compute parameters for interactions between i and j atoms */
613 qq10 = _fjsp_mul_v2r8(iq1,jq0);
615 /* EWALD ELECTROSTATICS */
617 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
618 ewrt = _fjsp_mul_v2r8(r10,ewtabscale);
619 itab_tmp = _fjsp_dtox_v2r8(ewrt);
620 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
621 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
623 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
624 ewtabD = _fjsp_setzero_v2r8();
625 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
626 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
627 ewtabFn = _fjsp_setzero_v2r8();
628 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
629 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
630 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
631 velec = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(rinv10,velec));
632 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
634 d = _fjsp_sub_v2r8(r10,rswitch);
635 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
636 d2 = _fjsp_mul_v2r8(d,d);
637 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
639 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
641 /* Evaluate switch function */
642 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
643 felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv10,_fjsp_mul_v2r8(velec,dsw)) );
644 velec = _fjsp_mul_v2r8(velec,sw);
645 cutoff_mask = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
647 /* Update potential sum for this i atom from the interaction with this j atom. */
648 velec = _fjsp_and_v2r8(velec,cutoff_mask);
649 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
650 velecsum = _fjsp_add_v2r8(velecsum,velec);
654 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
656 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
658 /* Update vectorial force */
659 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
660 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
661 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
663 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
664 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
665 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
669 /**************************
670 * CALCULATE INTERACTIONS *
671 **************************/
673 if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
676 r20 = _fjsp_mul_v2r8(rsq20,rinv20);
678 /* Compute parameters for interactions between i and j atoms */
679 qq20 = _fjsp_mul_v2r8(iq2,jq0);
681 /* EWALD ELECTROSTATICS */
683 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
684 ewrt = _fjsp_mul_v2r8(r20,ewtabscale);
685 itab_tmp = _fjsp_dtox_v2r8(ewrt);
686 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
687 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
689 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
690 ewtabD = _fjsp_setzero_v2r8();
691 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
692 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
693 ewtabFn = _fjsp_setzero_v2r8();
694 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
695 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
696 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
697 velec = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(rinv20,velec));
698 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
700 d = _fjsp_sub_v2r8(r20,rswitch);
701 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
702 d2 = _fjsp_mul_v2r8(d,d);
703 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
705 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
707 /* Evaluate switch function */
708 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
709 felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv20,_fjsp_mul_v2r8(velec,dsw)) );
710 velec = _fjsp_mul_v2r8(velec,sw);
711 cutoff_mask = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
713 /* Update potential sum for this i atom from the interaction with this j atom. */
714 velec = _fjsp_and_v2r8(velec,cutoff_mask);
715 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
716 velecsum = _fjsp_add_v2r8(velecsum,velec);
720 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
722 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
724 /* Update vectorial force */
725 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
726 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
727 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
729 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
730 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
731 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
735 /**************************
736 * CALCULATE INTERACTIONS *
737 **************************/
739 if (gmx_fjsp_any_lt_v2r8(rsq30,rcutoff2))
742 r30 = _fjsp_mul_v2r8(rsq30,rinv30);
744 /* Compute parameters for interactions between i and j atoms */
745 qq30 = _fjsp_mul_v2r8(iq3,jq0);
747 /* EWALD ELECTROSTATICS */
749 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
750 ewrt = _fjsp_mul_v2r8(r30,ewtabscale);
751 itab_tmp = _fjsp_dtox_v2r8(ewrt);
752 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
753 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
755 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
756 ewtabD = _fjsp_setzero_v2r8();
757 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
758 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
759 ewtabFn = _fjsp_setzero_v2r8();
760 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
761 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
762 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
763 velec = _fjsp_mul_v2r8(qq30,_fjsp_sub_v2r8(rinv30,velec));
764 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq30,rinv30),_fjsp_sub_v2r8(rinvsq30,felec));
766 d = _fjsp_sub_v2r8(r30,rswitch);
767 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
768 d2 = _fjsp_mul_v2r8(d,d);
769 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
771 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
773 /* Evaluate switch function */
774 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
775 felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv30,_fjsp_mul_v2r8(velec,dsw)) );
776 velec = _fjsp_mul_v2r8(velec,sw);
777 cutoff_mask = _fjsp_cmplt_v2r8(rsq30,rcutoff2);
779 /* Update potential sum for this i atom from the interaction with this j atom. */
780 velec = _fjsp_and_v2r8(velec,cutoff_mask);
781 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
782 velecsum = _fjsp_add_v2r8(velecsum,velec);
786 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
788 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
790 /* Update vectorial force */
791 fix3 = _fjsp_madd_v2r8(dx30,fscal,fix3);
792 fiy3 = _fjsp_madd_v2r8(dy30,fscal,fiy3);
793 fiz3 = _fjsp_madd_v2r8(dz30,fscal,fiz3);
795 fjx0 = _fjsp_madd_v2r8(dx30,fscal,fjx0);
796 fjy0 = _fjsp_madd_v2r8(dy30,fscal,fjy0);
797 fjz0 = _fjsp_madd_v2r8(dz30,fscal,fjz0);
801 gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
803 /* Inner loop uses 269 flops */
806 /* End of innermost loop */
808 gmx_fjsp_update_iforce_4atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
809 f+i_coord_offset,fshift+i_shift_offset);
812 /* Update potential energies */
813 gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
814 gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
816 /* Increment number of inner iterations */
817 inneriter += j_index_end - j_index_start;
819 /* Outer loop uses 26 flops */
822 /* Increment number of outer iterations */
825 /* Update outer/inner flops */
827 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*269);
830 * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwLJSw_GeomW4P1_F_sparc64_hpc_ace_double
831 * Electrostatics interaction: Ewald
832 * VdW interaction: LennardJones
833 * Geometry: Water4-Particle
834 * Calculate force/pot: Force
837 nb_kernel_ElecEwSw_VdwLJSw_GeomW4P1_F_sparc64_hpc_ace_double
838 (t_nblist * gmx_restrict nlist,
839 rvec * gmx_restrict xx,
840 rvec * gmx_restrict ff,
841 t_forcerec * gmx_restrict fr,
842 t_mdatoms * gmx_restrict mdatoms,
843 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
844 t_nrnb * gmx_restrict nrnb)
846 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
847 * just 0 for non-waters.
848 * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
849 * jnr indices corresponding to data put in the four positions in the SIMD register.
851 int i_shift_offset,i_coord_offset,outeriter,inneriter;
852 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
854 int j_coord_offsetA,j_coord_offsetB;
855 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
857 real *shiftvec,*fshift,*x,*f;
858 _fjsp_v2r8 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
860 _fjsp_v2r8 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
862 _fjsp_v2r8 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
864 _fjsp_v2r8 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
866 _fjsp_v2r8 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
867 int vdwjidx0A,vdwjidx0B;
868 _fjsp_v2r8 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
869 _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
870 _fjsp_v2r8 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
871 _fjsp_v2r8 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
872 _fjsp_v2r8 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
873 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
876 _fjsp_v2r8 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
879 _fjsp_v2r8 one_sixth = gmx_fjsp_set1_v2r8(1.0/6.0);
880 _fjsp_v2r8 one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
881 _fjsp_v2r8 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
883 _fjsp_v2r8 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
884 real rswitch_scalar,d_scalar;
886 _fjsp_v2r8 dummy_mask,cutoff_mask;
887 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
888 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
889 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
896 jindex = nlist->jindex;
898 shiftidx = nlist->shift;
900 shiftvec = fr->shift_vec[0];
901 fshift = fr->fshift[0];
902 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
903 charge = mdatoms->chargeA;
904 nvdwtype = fr->ntype;
906 vdwtype = mdatoms->typeA;
908 sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
909 ewtab = fr->ic->tabq_coul_FDV0;
910 ewtabscale = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
911 ewtabhalfspace = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
913 /* Setup water-specific parameters */
914 inr = nlist->iinr[0];
915 iq1 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
916 iq2 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
917 iq3 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
918 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
920 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
921 rcutoff_scalar = fr->rcoulomb;
922 rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
923 rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
925 rswitch_scalar = fr->rcoulomb_switch;
926 rswitch = gmx_fjsp_set1_v2r8(rswitch_scalar);
927 /* Setup switch parameters */
928 d_scalar = rcutoff_scalar-rswitch_scalar;
929 d = gmx_fjsp_set1_v2r8(d_scalar);
930 swV3 = gmx_fjsp_set1_v2r8(-10.0/(d_scalar*d_scalar*d_scalar));
931 swV4 = gmx_fjsp_set1_v2r8( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
932 swV5 = gmx_fjsp_set1_v2r8( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
933 swF2 = gmx_fjsp_set1_v2r8(-30.0/(d_scalar*d_scalar*d_scalar));
934 swF3 = gmx_fjsp_set1_v2r8( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
935 swF4 = gmx_fjsp_set1_v2r8(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
937 /* Avoid stupid compiler warnings */
945 /* Start outer loop over neighborlists */
946 for(iidx=0; iidx<nri; iidx++)
948 /* Load shift vector for this list */
949 i_shift_offset = DIM*shiftidx[iidx];
951 /* Load limits for loop over neighbors */
952 j_index_start = jindex[iidx];
953 j_index_end = jindex[iidx+1];
955 /* Get outer coordinate index */
957 i_coord_offset = DIM*inr;
959 /* Load i particle coords and add shift vector */
960 gmx_fjsp_load_shift_and_4rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
961 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
963 fix0 = _fjsp_setzero_v2r8();
964 fiy0 = _fjsp_setzero_v2r8();
965 fiz0 = _fjsp_setzero_v2r8();
966 fix1 = _fjsp_setzero_v2r8();
967 fiy1 = _fjsp_setzero_v2r8();
968 fiz1 = _fjsp_setzero_v2r8();
969 fix2 = _fjsp_setzero_v2r8();
970 fiy2 = _fjsp_setzero_v2r8();
971 fiz2 = _fjsp_setzero_v2r8();
972 fix3 = _fjsp_setzero_v2r8();
973 fiy3 = _fjsp_setzero_v2r8();
974 fiz3 = _fjsp_setzero_v2r8();
976 /* Start inner kernel loop */
977 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
980 /* Get j neighbor index, and coordinate index */
983 j_coord_offsetA = DIM*jnrA;
984 j_coord_offsetB = DIM*jnrB;
986 /* load j atom coordinates */
987 gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
990 /* Calculate displacement vector */
991 dx00 = _fjsp_sub_v2r8(ix0,jx0);
992 dy00 = _fjsp_sub_v2r8(iy0,jy0);
993 dz00 = _fjsp_sub_v2r8(iz0,jz0);
994 dx10 = _fjsp_sub_v2r8(ix1,jx0);
995 dy10 = _fjsp_sub_v2r8(iy1,jy0);
996 dz10 = _fjsp_sub_v2r8(iz1,jz0);
997 dx20 = _fjsp_sub_v2r8(ix2,jx0);
998 dy20 = _fjsp_sub_v2r8(iy2,jy0);
999 dz20 = _fjsp_sub_v2r8(iz2,jz0);
1000 dx30 = _fjsp_sub_v2r8(ix3,jx0);
1001 dy30 = _fjsp_sub_v2r8(iy3,jy0);
1002 dz30 = _fjsp_sub_v2r8(iz3,jz0);
1004 /* Calculate squared distance and things based on it */
1005 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1006 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
1007 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
1008 rsq30 = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
1010 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
1011 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
1012 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
1013 rinv30 = gmx_fjsp_invsqrt_v2r8(rsq30);
1015 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
1016 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
1017 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
1018 rinvsq30 = _fjsp_mul_v2r8(rinv30,rinv30);
1020 /* Load parameters for j particles */
1021 jq0 = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
1022 vdwjidx0A = 2*vdwtype[jnrA+0];
1023 vdwjidx0B = 2*vdwtype[jnrB+0];
1025 fjx0 = _fjsp_setzero_v2r8();
1026 fjy0 = _fjsp_setzero_v2r8();
1027 fjz0 = _fjsp_setzero_v2r8();
1029 /**************************
1030 * CALCULATE INTERACTIONS *
1031 **************************/
1033 if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
1036 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
1038 /* Compute parameters for interactions between i and j atoms */
1039 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
1040 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
1042 /* LENNARD-JONES DISPERSION/REPULSION */
1044 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
1045 vvdw6 = _fjsp_mul_v2r8(c6_00,rinvsix);
1046 vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
1047 vvdw = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
1048 fvdw = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
1050 d = _fjsp_sub_v2r8(r00,rswitch);
1051 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
1052 d2 = _fjsp_mul_v2r8(d,d);
1053 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
1055 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
1057 /* Evaluate switch function */
1058 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1059 fvdw = _fjsp_msub_v2r8( fvdw,sw , _fjsp_mul_v2r8(rinv00,_fjsp_mul_v2r8(vvdw,dsw)) );
1060 cutoff_mask = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
1064 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1066 /* Update vectorial force */
1067 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
1068 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1069 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1071 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1072 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1073 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1077 /**************************
1078 * CALCULATE INTERACTIONS *
1079 **************************/
1081 if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
1084 r10 = _fjsp_mul_v2r8(rsq10,rinv10);
1086 /* Compute parameters for interactions between i and j atoms */
1087 qq10 = _fjsp_mul_v2r8(iq1,jq0);
1089 /* EWALD ELECTROSTATICS */
1091 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1092 ewrt = _fjsp_mul_v2r8(r10,ewtabscale);
1093 itab_tmp = _fjsp_dtox_v2r8(ewrt);
1094 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1095 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1097 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
1098 ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
1099 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1100 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1101 ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
1102 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1103 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1104 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1105 velec = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(rinv10,velec));
1106 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
1108 d = _fjsp_sub_v2r8(r10,rswitch);
1109 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
1110 d2 = _fjsp_mul_v2r8(d,d);
1111 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
1113 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
1115 /* Evaluate switch function */
1116 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1117 felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv10,_fjsp_mul_v2r8(velec,dsw)) );
1118 cutoff_mask = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
1122 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1124 /* Update vectorial force */
1125 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
1126 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
1127 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
1129 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
1130 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
1131 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
1135 /**************************
1136 * CALCULATE INTERACTIONS *
1137 **************************/
1139 if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
1142 r20 = _fjsp_mul_v2r8(rsq20,rinv20);
1144 /* Compute parameters for interactions between i and j atoms */
1145 qq20 = _fjsp_mul_v2r8(iq2,jq0);
1147 /* EWALD ELECTROSTATICS */
1149 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1150 ewrt = _fjsp_mul_v2r8(r20,ewtabscale);
1151 itab_tmp = _fjsp_dtox_v2r8(ewrt);
1152 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1153 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1155 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
1156 ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
1157 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1158 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1159 ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
1160 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1161 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1162 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1163 velec = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(rinv20,velec));
1164 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
1166 d = _fjsp_sub_v2r8(r20,rswitch);
1167 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
1168 d2 = _fjsp_mul_v2r8(d,d);
1169 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
1171 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
1173 /* Evaluate switch function */
1174 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1175 felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv20,_fjsp_mul_v2r8(velec,dsw)) );
1176 cutoff_mask = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
1180 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1182 /* Update vectorial force */
1183 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
1184 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1185 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1187 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1188 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1189 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1193 /**************************
1194 * CALCULATE INTERACTIONS *
1195 **************************/
1197 if (gmx_fjsp_any_lt_v2r8(rsq30,rcutoff2))
1200 r30 = _fjsp_mul_v2r8(rsq30,rinv30);
1202 /* Compute parameters for interactions between i and j atoms */
1203 qq30 = _fjsp_mul_v2r8(iq3,jq0);
1205 /* EWALD ELECTROSTATICS */
1207 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1208 ewrt = _fjsp_mul_v2r8(r30,ewtabscale);
1209 itab_tmp = _fjsp_dtox_v2r8(ewrt);
1210 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1211 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1213 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
1214 ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
1215 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1216 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1217 ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
1218 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1219 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1220 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1221 velec = _fjsp_mul_v2r8(qq30,_fjsp_sub_v2r8(rinv30,velec));
1222 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq30,rinv30),_fjsp_sub_v2r8(rinvsq30,felec));
1224 d = _fjsp_sub_v2r8(r30,rswitch);
1225 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
1226 d2 = _fjsp_mul_v2r8(d,d);
1227 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
1229 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
1231 /* Evaluate switch function */
1232 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1233 felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv30,_fjsp_mul_v2r8(velec,dsw)) );
1234 cutoff_mask = _fjsp_cmplt_v2r8(rsq30,rcutoff2);
1238 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1240 /* Update vectorial force */
1241 fix3 = _fjsp_madd_v2r8(dx30,fscal,fix3);
1242 fiy3 = _fjsp_madd_v2r8(dy30,fscal,fiy3);
1243 fiz3 = _fjsp_madd_v2r8(dz30,fscal,fiz3);
1245 fjx0 = _fjsp_madd_v2r8(dx30,fscal,fjx0);
1246 fjy0 = _fjsp_madd_v2r8(dy30,fscal,fjy0);
1247 fjz0 = _fjsp_madd_v2r8(dz30,fscal,fjz0);
1251 gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
1253 /* Inner loop uses 257 flops */
1256 if(jidx<j_index_end)
1260 j_coord_offsetA = DIM*jnrA;
1262 /* load j atom coordinates */
1263 gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
1266 /* Calculate displacement vector */
1267 dx00 = _fjsp_sub_v2r8(ix0,jx0);
1268 dy00 = _fjsp_sub_v2r8(iy0,jy0);
1269 dz00 = _fjsp_sub_v2r8(iz0,jz0);
1270 dx10 = _fjsp_sub_v2r8(ix1,jx0);
1271 dy10 = _fjsp_sub_v2r8(iy1,jy0);
1272 dz10 = _fjsp_sub_v2r8(iz1,jz0);
1273 dx20 = _fjsp_sub_v2r8(ix2,jx0);
1274 dy20 = _fjsp_sub_v2r8(iy2,jy0);
1275 dz20 = _fjsp_sub_v2r8(iz2,jz0);
1276 dx30 = _fjsp_sub_v2r8(ix3,jx0);
1277 dy30 = _fjsp_sub_v2r8(iy3,jy0);
1278 dz30 = _fjsp_sub_v2r8(iz3,jz0);
1280 /* Calculate squared distance and things based on it */
1281 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1282 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
1283 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
1284 rsq30 = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
1286 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
1287 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
1288 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
1289 rinv30 = gmx_fjsp_invsqrt_v2r8(rsq30);
1291 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
1292 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
1293 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
1294 rinvsq30 = _fjsp_mul_v2r8(rinv30,rinv30);
1296 /* Load parameters for j particles */
1297 jq0 = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
1298 vdwjidx0A = 2*vdwtype[jnrA+0];
1300 fjx0 = _fjsp_setzero_v2r8();
1301 fjy0 = _fjsp_setzero_v2r8();
1302 fjz0 = _fjsp_setzero_v2r8();
1304 /**************************
1305 * CALCULATE INTERACTIONS *
1306 **************************/
1308 if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
1311 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
1313 /* Compute parameters for interactions between i and j atoms */
1314 gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
1316 /* LENNARD-JONES DISPERSION/REPULSION */
1318 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
1319 vvdw6 = _fjsp_mul_v2r8(c6_00,rinvsix);
1320 vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
1321 vvdw = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
1322 fvdw = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
1324 d = _fjsp_sub_v2r8(r00,rswitch);
1325 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
1326 d2 = _fjsp_mul_v2r8(d,d);
1327 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
1329 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
1331 /* Evaluate switch function */
1332 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1333 fvdw = _fjsp_msub_v2r8( fvdw,sw , _fjsp_mul_v2r8(rinv00,_fjsp_mul_v2r8(vvdw,dsw)) );
1334 cutoff_mask = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
1338 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1340 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1342 /* Update vectorial force */
1343 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
1344 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1345 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1347 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1348 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1349 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1353 /**************************
1354 * CALCULATE INTERACTIONS *
1355 **************************/
1357 if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
1360 r10 = _fjsp_mul_v2r8(rsq10,rinv10);
1362 /* Compute parameters for interactions between i and j atoms */
1363 qq10 = _fjsp_mul_v2r8(iq1,jq0);
1365 /* EWALD ELECTROSTATICS */
1367 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1368 ewrt = _fjsp_mul_v2r8(r10,ewtabscale);
1369 itab_tmp = _fjsp_dtox_v2r8(ewrt);
1370 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1371 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1373 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
1374 ewtabD = _fjsp_setzero_v2r8();
1375 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1376 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1377 ewtabFn = _fjsp_setzero_v2r8();
1378 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1379 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1380 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1381 velec = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(rinv10,velec));
1382 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
1384 d = _fjsp_sub_v2r8(r10,rswitch);
1385 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
1386 d2 = _fjsp_mul_v2r8(d,d);
1387 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
1389 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
1391 /* Evaluate switch function */
1392 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1393 felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv10,_fjsp_mul_v2r8(velec,dsw)) );
1394 cutoff_mask = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
1398 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1400 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1402 /* Update vectorial force */
1403 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
1404 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
1405 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
1407 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
1408 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
1409 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
1413 /**************************
1414 * CALCULATE INTERACTIONS *
1415 **************************/
1417 if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
1420 r20 = _fjsp_mul_v2r8(rsq20,rinv20);
1422 /* Compute parameters for interactions between i and j atoms */
1423 qq20 = _fjsp_mul_v2r8(iq2,jq0);
1425 /* EWALD ELECTROSTATICS */
1427 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1428 ewrt = _fjsp_mul_v2r8(r20,ewtabscale);
1429 itab_tmp = _fjsp_dtox_v2r8(ewrt);
1430 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1431 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1433 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
1434 ewtabD = _fjsp_setzero_v2r8();
1435 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1436 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1437 ewtabFn = _fjsp_setzero_v2r8();
1438 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1439 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1440 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1441 velec = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(rinv20,velec));
1442 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
1444 d = _fjsp_sub_v2r8(r20,rswitch);
1445 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
1446 d2 = _fjsp_mul_v2r8(d,d);
1447 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
1449 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
1451 /* Evaluate switch function */
1452 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1453 felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv20,_fjsp_mul_v2r8(velec,dsw)) );
1454 cutoff_mask = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
1458 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1460 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1462 /* Update vectorial force */
1463 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
1464 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1465 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1467 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1468 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1469 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1473 /**************************
1474 * CALCULATE INTERACTIONS *
1475 **************************/
1477 if (gmx_fjsp_any_lt_v2r8(rsq30,rcutoff2))
1480 r30 = _fjsp_mul_v2r8(rsq30,rinv30);
1482 /* Compute parameters for interactions between i and j atoms */
1483 qq30 = _fjsp_mul_v2r8(iq3,jq0);
1485 /* EWALD ELECTROSTATICS */
1487 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1488 ewrt = _fjsp_mul_v2r8(r30,ewtabscale);
1489 itab_tmp = _fjsp_dtox_v2r8(ewrt);
1490 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1491 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1493 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
1494 ewtabD = _fjsp_setzero_v2r8();
1495 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1496 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1497 ewtabFn = _fjsp_setzero_v2r8();
1498 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1499 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1500 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1501 velec = _fjsp_mul_v2r8(qq30,_fjsp_sub_v2r8(rinv30,velec));
1502 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq30,rinv30),_fjsp_sub_v2r8(rinvsq30,felec));
1504 d = _fjsp_sub_v2r8(r30,rswitch);
1505 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
1506 d2 = _fjsp_mul_v2r8(d,d);
1507 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
1509 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
1511 /* Evaluate switch function */
1512 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1513 felec = _fjsp_msub_v2r8( felec,sw , _fjsp_mul_v2r8(rinv30,_fjsp_mul_v2r8(velec,dsw)) );
1514 cutoff_mask = _fjsp_cmplt_v2r8(rsq30,rcutoff2);
1518 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1520 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1522 /* Update vectorial force */
1523 fix3 = _fjsp_madd_v2r8(dx30,fscal,fix3);
1524 fiy3 = _fjsp_madd_v2r8(dy30,fscal,fiy3);
1525 fiz3 = _fjsp_madd_v2r8(dz30,fscal,fiz3);
1527 fjx0 = _fjsp_madd_v2r8(dx30,fscal,fjx0);
1528 fjy0 = _fjsp_madd_v2r8(dy30,fscal,fjy0);
1529 fjz0 = _fjsp_madd_v2r8(dz30,fscal,fjz0);
1533 gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1535 /* Inner loop uses 257 flops */
1538 /* End of innermost loop */
1540 gmx_fjsp_update_iforce_4atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1541 f+i_coord_offset,fshift+i_shift_offset);
1543 /* Increment number of inner iterations */
1544 inneriter += j_index_end - j_index_start;
1546 /* Outer loop uses 24 flops */
1549 /* Increment number of outer iterations */
1552 /* Update outer/inner flops */
1554 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*257);